FMO DATABASE

FMODB ID: 2LL5R

Calculation Name: 5EY6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EY6

Chain ID: A

ChEMBL ID:

UniProt ID: B9GQ64

Base Structure: X-ray

Registration Date: 2023-09-27

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2600784.983156
FMO2-HF: Nuclear repulsion	2516045.125387
FMO2-HF: Total energy	-84739.857769
FMO2-MP2: Total energy	-84989.53242

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:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-5.873	-0.147	0.891	-2.483	-4.132	-0.005

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.003

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	LYS	1	0.923	0.953	3.209	-3.260	-0.598	0.061	-1.382	-1.341	0.002
4	A	7	VAL	0	0.032	0.016	5.719	0.155	0.155	0.000	0.000	0.000	0.000
5	A	8	TYR	0	-0.043	-0.042	8.444	0.016	0.016	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.038	0.001	11.484	0.010	0.010	0.000	0.000	0.000	0.000
7	A	10	PRO	0	-0.026	-0.006	13.101	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.129	0.035	13.028	0.004	0.004	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.010	0.029	15.335	0.004	0.004	0.000	0.000	0.000	0.000
10	A	13	SER	0	0.009	0.026	17.445	0.007	0.007	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.082	0.030	18.115	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.015	0.006	18.505	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.006	-0.014	12.805	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.029	0.018	13.919	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.878	0.938	15.400	0.057	0.057	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.010	0.006	10.486	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.023	-0.014	9.561	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.055	0.022	11.616	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	22	THR	0	0.018	-0.001	13.360	0.013	0.013	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.012	-0.012	7.176	0.001	0.001	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.069	-0.030	10.287	0.011	0.011	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.750	-0.816	11.741	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.788	0.913	11.499	0.088	0.088	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.911	-0.949	10.656	-0.087	-0.087	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.018	-0.002	5.468	0.010	0.010	0.000	0.000	0.000	0.000
26	A	29	PRO	0	-0.009	-0.008	2.845	-0.621	-0.082	0.098	-0.169	-0.467	0.000
27	A	30	PHE	0	-0.004	-0.011	2.549	-1.119	0.074	0.508	-0.705	-0.996	-0.003
28	A	31	GLN	0	0.006	0.006	3.221	-1.111	0.203	0.224	-0.218	-1.319	-0.004
29	A	32	ILE	0	0.001	-0.007	4.271	0.007	0.025	0.000	-0.009	-0.009	0.000
30	A	33	ILE	0	-0.046	-0.017	6.860	0.052	0.052	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.015	0.004	9.726	0.006	0.006	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.030	0.006	13.403	0.014	0.014	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.812	-0.883	16.225	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.017	-0.029	19.469	0.005	0.005	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.079	-0.063	22.102	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.931	0.962	21.515	0.017	0.017	0.000	0.000	0.000	0.000
37	A	40	GLY	0	-0.006	0.003	24.009	0.004	0.004	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.892	-0.944	17.712	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	42	HIS	0	-0.003	0.005	19.399	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.918	0.954	20.419	0.009	0.009	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.966	1.001	18.115	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.039	0.007	20.859	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.903	-0.956	16.989	0.062	0.062	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.065	-0.042	14.485	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.008	-0.006	17.579	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.893	0.954	18.336	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.007	0.010	13.190	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	GLN	0	0.025	0.006	17.020	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.033	0.032	18.818	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	PHE	0	-0.009	-0.004	22.031	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.027	-0.009	21.478	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.052	-0.023	20.711	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.006	0.031	16.103	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.014	-0.019	13.141	0.006	0.006	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.009	0.000	13.269	0.019	0.019	0.000	0.000	0.000	0.000
56	A	59	PHE	0	0.020	0.000	7.999	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.018	0.013	8.585	0.106	0.106	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.734	-0.853	6.096	-0.241	-0.241	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.916	-0.957	6.165	0.266	0.266	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.062	-0.035	7.867	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.027	-0.001	10.838	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.030	-0.021	11.076	0.010	0.010	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.027	-0.003	13.191	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.043	0.001	14.510	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.881	-0.945	16.950	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	69	SER	0	0.016	0.015	16.046	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.901	0.922	16.568	0.035	0.035	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.005	0.006	18.521	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.021	0.005	12.087	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	CYS	0	-0.051	-0.007	13.771	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.965	0.987	15.339	0.038	0.038	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.030	-0.013	10.095	0.010	0.010	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.020	-0.012	9.849	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	CYS	0	-0.041	-0.024	12.120	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.965	-0.965	15.045	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.883	0.955	8.556	0.039	0.039	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.012	-0.021	6.512	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.051	0.030	12.165	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.977	-0.986	14.262	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.846	0.916	9.640	0.088	0.088	0.000	0.000	0.000	0.000
81	A	84	GLY	0	-0.009	-0.010	13.706	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.830	-0.923	15.012	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.883	0.938	17.530	0.036	0.036	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.077	0.053	18.998	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.014	0.014	16.497	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	TYR	0	-0.052	-0.077	18.942	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	90	GLY	0	-0.002	0.000	21.048	0.003	0.003	0.000	0.000	0.000	0.000
88	A	91	THR	0	-0.054	-0.045	21.909	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	92	ASN	0	0.000	-0.006	23.839	0.003	0.003	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.006	-0.024	26.217	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.025	0.022	27.546	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.797	-0.868	26.432	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.973	0.996	22.107	0.026	0.026	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.008	-0.003	25.391	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.007	-0.004	28.277	0.000	0.000	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.007	0.003	23.526	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.843	-0.925	24.808	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	101	GLN	0	-0.017	-0.004	26.338	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	TRP	0	0.037	0.010	28.508	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.029	-0.007	22.985	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.946	-0.972	25.958	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	105	ALA	0	-0.003	0.007	28.346	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.735	-0.845	24.394	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.012	-0.002	26.700	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.034	-0.019	27.256	0.003	0.003	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.061	-0.027	30.934	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	PHE	0	0.031	0.014	27.011	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.004	0.030	27.872	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.027	-0.017	28.519	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.003	0.008	30.998	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	SER	0	0.025	-0.006	29.126	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.028	0.010	28.179	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.040	-0.016	28.987	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.001	-0.008	32.192	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.033	0.023	26.274	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.010	-0.007	29.069	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	GLN	0	0.042	-0.002	30.232	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.018	-0.004	32.898	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.004	0.016	28.727	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.127	-0.065	23.459	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.021	0.002	29.369	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.034	0.019	32.565	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.943	0.966	26.417	0.034	0.034	0.000	0.000	0.000	0.000
124	A	127	MET	0	-0.042	-0.013	31.028	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	ASN	0	0.015	0.007	33.023	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.007	0.008	33.183	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.055	-0.020	36.947	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	GLN	0	0.011	0.005	37.097	0.001	0.001	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.841	-0.937	38.768	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	133	GLN	0	0.045	0.026	40.054	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	GLY	0	-0.038	-0.007	42.573	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.022	-0.012	36.193	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.005	0.007	37.329	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.956	0.986	38.877	0.012	0.012	0.000	0.000	0.000	0.000
135	A	138	GLN	0	0.003	-0.003	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	ASN	0	-0.062	-0.059	35.527	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.790	-0.873	36.897	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.945	-0.967	38.454	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.880	0.934	37.468	0.016	0.016	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.037	0.024	32.567	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.019	0.005	36.138	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.950	0.977	38.888	0.014	0.014	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.010	-0.001	33.327	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.003	-0.012	32.747	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.855	-0.926	36.338	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.066	-0.025	37.004	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	TYR	0	-0.040	-0.068	29.857	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.755	-0.865	35.684	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.025	-0.007	38.260	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.902	0.953	33.045	0.023	0.023	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.045	-0.027	31.884	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.038	0.012	35.930	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-1.025	-1.003	38.510	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.054	-0.027	33.049	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.777	0.889	30.796	0.029	0.029	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.001	-0.011	27.555	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.008	0.009	28.246	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.002	0.002	27.886	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	GLY	0	-0.001	0.004	29.958	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.881	-0.948	31.107	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.954	-0.978	24.030	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.027	-0.007	20.108	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	THR	0	0.041	0.014	22.485	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.006	-0.032	17.283	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.015	0.008	21.417	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.732	-0.861	24.553	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.015	0.018	16.886	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	SER	0	-0.056	-0.037	21.023	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	172	HIS	0	0.030	0.024	22.008	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.017	0.008	20.448	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.037	-0.012	19.454	0.002	0.002	0.000	0.000	0.000	0.000
172	A	175	ASN	0	-0.037	-0.038	22.006	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.054	0.028	25.571	0.003	0.003	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.841	-0.931	23.758	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	178	TYR	0	-0.074	-0.071	21.708	0.002	0.002	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.018	0.001	26.865	0.003	0.003	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.008	0.019	29.196	0.003	0.003	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.028	-0.011	26.380	0.004	0.004	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.076	-0.033	28.079	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.077	-0.056	30.170	0.002	0.002	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.883	-0.942	33.384	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.889	0.921	34.546	0.020	0.020	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.057	0.032	33.695	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	HIS	0	0.010	0.010	34.644	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.058	-0.005	35.139	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	PHE	0	0.033	0.000	30.382	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	THR	0	0.004	0.001	34.894	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.100	-0.061	37.150	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.809	0.921	37.545	0.021	0.021	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.876	-0.928	37.831	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.043	-0.037	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.041	-0.028	33.007	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.031	0.020	33.031	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.815	0.915	33.248	0.023	0.023	0.000	0.000	0.000	0.000
195	A	198	TRP	0	-0.033	-0.027	27.699	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	199	TRP	0	0.030	0.009	25.430	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.012	0.007	28.275	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.816	-0.873	28.204	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.046	-0.024	24.358	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	203	SER	0	-0.105	-0.075	23.387	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.856	-0.917	24.095	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.847	0.920	19.877	0.057	0.057	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.857	-0.960	18.845	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.095	-0.072	15.588	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	208	TRP	0	0.022	-0.011	16.120	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.879	0.945	18.501	0.046	0.046	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.953	0.979	11.688	0.116	0.116	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.007	-0.002	13.946	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.029	-0.014	15.842	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.861	-0.938	17.528	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	214	MET	0	-0.070	-0.037	10.545	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.822	0.913	15.410	0.071	0.071	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.855	0.951	17.969	0.057	0.057	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.026	0.004	16.089	0.008	0.008	0.000	0.000	0.000	0.000
215	A	218	GLY	0	-0.030	-0.015	15.768	-0.013	-0.013	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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