FMO DATABASE

FMODB ID: 6GGRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2603487.986193
FMO2-HF: Nuclear repulsion	2518747.153164
FMO2-HF: Total energy	-84740.833028
FMO2-MP2: Total energy	-84990.578447

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.
-5.959	-0.734	0.933	-2.249	-3.908	-0.006

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 : -0.012 / q_NPA : -0.012

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	0.917	0.955	3.200	-3.464	-1.070	0.062	-1.214	-1.241	0.001
4	A	7	VAL	0	0.035	0.016	5.685	0.072	0.072	0.000	0.000	0.000	0.000
5	A	8	TYR	0	-0.039	-0.038	8.432	0.054	0.054	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.038	-0.001	11.452	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	10	PRO	0	-0.035	-0.010	13.083	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.124	0.032	13.021	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.000	0.025	15.343	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	13	SER	0	0.022	0.024	17.443	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.075	0.039	18.131	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.038	0.018	18.523	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.016	-0.017	12.809	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.023	0.006	13.945	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.865	0.932	15.443	0.062	0.062	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.016	0.013	10.536	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.031	-0.012	9.584	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.060	0.021	11.670	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	22	THR	0	0.019	0.006	13.378	0.007	0.007	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.008	-0.009	7.205	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.069	-0.028	10.062	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.743	-0.800	11.600	-0.114	-0.114	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.766	0.895	11.615	0.172	0.172	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.888	-0.926	10.312	-0.251	-0.251	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.008	0.005	5.474	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	29	PRO	0	-0.012	-0.010	2.661	-0.675	-0.075	0.184	-0.198	-0.587	0.000
27	A	30	PHE	0	0.004	-0.007	2.605	-1.218	0.069	0.531	-0.746	-1.072	-0.004
28	A	31	GLN	0	0.005	0.004	3.147	-0.428	0.499	0.156	-0.082	-1.000	-0.003
29	A	32	ILE	0	0.008	-0.003	4.244	0.006	0.023	0.000	-0.009	-0.008	0.000
30	A	33	ILE	0	-0.033	-0.011	7.233	0.081	0.081	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.014	0.006	10.009	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.034	0.007	13.577	0.019	0.019	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.776	-0.849	16.382	0.004	0.004	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.009	-0.019	19.668	0.002	0.002	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.073	-0.058	22.121	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.878	0.923	21.999	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.001	0.004	24.363	0.004	0.004	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.833	-0.900	18.200	0.066	0.066	0.000	0.000	0.000	0.000
39	A	42	HIS	0	0.009	0.007	19.579	0.011	0.011	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.919	0.952	20.597	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.893	0.949	18.764	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.058	0.014	21.381	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.865	-0.927	17.709	0.110	0.110	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.043	-0.031	14.516	0.005	0.005	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.005	-0.006	18.098	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.811	0.901	18.836	-0.099	-0.099	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.012	0.004	13.223	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.005	-0.014	17.079	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.036	0.036	18.786	0.003	0.003	0.000	0.000	0.000	0.000
50	A	53	PHE	0	-0.012	0.000	22.037	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.021	-0.011	21.442	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.067	-0.027	20.677	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.003	0.035	16.216	0.004	0.004	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.007	-0.006	13.132	0.002	0.002	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.007	-0.005	13.270	0.013	0.013	0.000	0.000	0.000	0.000
56	A	59	PHE	0	0.020	0.005	8.040	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.026	0.017	8.569	0.131	0.131	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.721	-0.827	6.112	-0.453	-0.453	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.862	-0.897	5.980	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.043	-0.032	7.677	0.031	0.031	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.044	-0.009	10.789	0.013	0.013	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.025	-0.016	11.076	0.012	0.012	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.021	-0.003	13.193	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.034	-0.008	14.499	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.842	-0.938	16.944	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.009	0.014	16.062	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.896	0.903	16.600	0.040	0.040	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.003	0.004	18.512	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.024	0.001	12.121	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	73	CYS	0	-0.049	-0.015	13.789	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.822	0.899	15.367	0.055	0.055	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.032	-0.036	10.035	0.017	0.017	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.025	-0.014	9.816	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	77	CYS	0	-0.048	-0.027	12.134	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.917	-0.941	15.063	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.811	0.891	8.351	0.279	0.279	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.009	-0.019	6.595	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.044	0.029	12.170	0.003	0.003	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.958	-0.974	14.179	-0.144	-0.144	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.852	0.908	9.603	0.260	0.260	0.000	0.000	0.000	0.000
81	A	84	GLY	0	-0.002	-0.007	13.726	0.004	0.004	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.811	-0.906	15.007	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.855	0.920	17.563	0.107	0.107	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.085	0.057	19.024	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.012	0.015	16.513	0.004	0.004	0.000	0.000	0.000	0.000
86	A	89	TYR	0	-0.034	-0.080	18.779	0.003	0.003	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.008	0.001	21.073	0.005	0.005	0.000	0.000	0.000	0.000
88	A	91	THR	0	-0.061	-0.051	21.925	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.047	-0.033	23.852	0.005	0.005	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.036	-0.002	26.227	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.027	0.021	27.551	0.001	0.001	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.752	-0.833	26.447	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.879	0.945	21.527	0.075	0.075	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.015	0.004	25.407	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.029	-0.027	28.293	0.002	0.002	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.002	0.005	23.496	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.810	-0.879	24.307	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	101	GLN	0	-0.020	-0.007	26.362	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	TRP	0	0.030	0.004	28.639	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.019	0.002	23.017	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.837	-0.920	26.009	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.002	0.011	28.390	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.728	-0.815	24.266	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.008	-0.008	26.741	0.002	0.002	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.050	-0.021	27.291	0.005	0.005	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.058	-0.026	30.966	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	PHE	0	0.037	0.015	27.098	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.009	0.035	27.906	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.016	-0.012	28.550	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.009	0.004	31.021	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	SER	0	0.043	-0.005	29.188	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.028	0.012	28.199	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.050	-0.023	29.008	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.012	-0.008	32.207	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.045	0.025	26.258	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.014	-0.008	29.149	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	GLN	0	0.037	0.000	30.240	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.010	0.002	32.890	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.013	0.020	28.773	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.139	-0.074	23.476	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.017	0.006	29.371	0.002	0.002	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.036	0.020	32.564	0.002	0.002	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.942	0.968	27.403	0.022	0.022	0.000	0.000	0.000	0.000
124	A	127	MET	0	-0.039	-0.015	31.134	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	ASN	0	0.003	0.006	33.005	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.006	0.006	33.149	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.052	-0.020	36.936	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	GLN	0	0.025	0.009	36.894	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.839	-0.925	38.769	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	133	GLN	0	0.037	0.021	40.064	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	134	GLY	0	-0.034	-0.007	42.584	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.013	-0.036	36.214	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.002	0.000	37.279	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.848	0.914	38.894	0.013	0.013	0.000	0.000	0.000	0.000
135	A	138	GLN	0	0.033	0.012	40.345	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	ASN	0	-0.035	-0.033	35.545	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.766	-0.865	36.927	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.834	-0.894	38.484	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.812	0.902	37.571	0.017	0.017	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.033	0.022	32.519	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.015	0.008	36.176	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.888	0.938	38.931	0.019	0.019	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.005	0.003	33.376	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	LEU	0	0.001	-0.008	32.790	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.799	-0.882	36.389	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.042	-0.013	37.106	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	TYR	0	-0.030	-0.053	29.990	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.766	-0.864	35.743	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.056	-0.027	38.321	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.877	0.944	33.173	0.037	0.037	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.042	-0.023	31.884	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.038	0.028	35.998	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.981	-0.976	38.543	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.067	-0.040	33.132	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.820	0.909	30.253	0.049	0.049	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.001	-0.008	27.696	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.005	0.013	28.281	0.003	0.003	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.005	-0.003	27.897	0.003	0.003	0.000	0.000	0.000	0.000
159	A	162	GLY	0	-0.004	0.002	29.995	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.854	-0.930	31.142	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.975	-0.985	24.544	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.019	-0.006	19.974	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	THR	0	0.013	0.001	22.535	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.018	-0.026	17.528	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.021	0.011	21.483	0.002	0.002	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.734	-0.858	24.607	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.012	0.017	17.026	0.002	0.002	0.000	0.000	0.000	0.000
168	A	171	SER	0	-0.047	-0.037	21.073	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	172	HIS	0	0.030	0.014	22.059	0.008	0.008	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.021	0.007	20.369	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.028	-0.008	19.439	0.004	0.004	0.000	0.000	0.000	0.000
172	A	175	ASN	0	-0.043	-0.042	22.044	0.001	0.001	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.056	0.029	25.605	0.004	0.004	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.819	-0.908	23.784	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	178	TYR	0	-0.073	-0.071	21.531	0.003	0.003	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.017	0.001	26.895	0.003	0.003	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.008	0.010	29.272	0.003	0.003	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.043	-0.020	26.029	0.004	0.004	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.078	-0.039	28.119	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.070	-0.045	30.194	0.003	0.003	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.860	-0.930	33.410	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.859	0.911	34.655	0.020	0.020	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.062	0.033	33.738	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	HIS	0	0.016	0.013	34.686	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.073	-0.006	35.237	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	PHE	0	0.036	0.001	30.600	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	190	THR	0	0.011	0.003	34.945	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.100	-0.063	37.203	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.783	0.890	37.688	0.026	0.026	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.889	-0.936	37.891	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.023	-0.044	37.130	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.024	-0.021	33.120	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.028	0.020	33.092	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.776	0.895	33.311	0.036	0.036	0.000	0.000	0.000	0.000
195	A	198	TRP	0	-0.019	-0.024	27.905	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	199	TRP	0	0.022	0.006	25.186	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.021	-0.004	28.337	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.824	-0.887	28.135	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.045	-0.022	24.445	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	203	SER	0	-0.102	-0.066	23.453	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.839	-0.907	24.156	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.822	0.886	19.196	0.094	0.094	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.828	-0.931	18.578	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.113	-0.078	15.663	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	208	TRP	0	0.029	-0.016	16.182	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.824	0.902	18.554	0.070	0.070	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.957	0.979	11.520	0.178	0.178	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.000	-0.003	13.876	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.034	-0.013	15.885	0.007	0.007	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.798	-0.890	17.551	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	214	MET	0	-0.076	-0.038	10.633	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.830	0.922	15.432	0.075	0.075	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.797	0.902	17.982	0.060	0.060	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.035	-0.003	16.013	0.009	0.009	0.000	0.000	0.000	0.000
215	A	218	GLY	0	-0.024	-0.010	15.765	-0.003	-0.003	0.000	0.000	0.000	0.000

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