FMO DATABASE

FMODB ID: JQ619

Calculation Name: 2R55-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R55

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NSY2

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2541949.704265
FMO2-HF: Nuclear repulsion	2457212.81611
FMO2-HF: Total energy	-84736.888155
FMO2-MP2: Total energy	-84979.286319

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:2:PHE)

Summations of interaction energy for fragment #1(A:2:PHE)

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.
-10.216	-2.512	3.358	-3.189	-7.872	0.003

Interaction energy analysis for fragmet #1(A:2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.013

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	4	SER	0	-0.011	-0.006	3.232	-3.480	-1.180	0.061	-0.941	-1.419	-0.001
4	A	5	MET	0	-0.002	0.000	2.633	-1.409	0.121	0.626	-0.653	-1.502	-0.001
5	A	6	ALA	0	0.034	0.022	3.293	-1.430	0.179	0.406	-0.664	-1.351	0.005
6	A	7	ALA	0	0.060	0.031	5.432	-0.476	-0.302	-0.001	-0.013	-0.160	0.000
7	A	8	GLN	0	-0.050	-0.014	7.611	0.030	0.030	0.000	0.000	0.000	0.000
8	A	9	MET	0	0.009	0.000	7.326	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.022	-0.029	8.396	0.019	0.019	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.771	-0.871	10.722	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.033	0.019	13.225	0.019	0.019	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.047	-0.020	12.609	0.019	0.019	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.020	0.010	15.071	0.020	0.020	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.956	-0.972	16.935	-0.120	-0.120	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.796	0.884	17.925	0.244	0.244	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.028	0.014	18.233	0.016	0.016	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.008	-0.001	20.775	0.015	0.015	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.029	-0.014	22.868	0.015	0.015	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.025	-0.028	20.946	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.735	0.828	24.989	0.084	0.084	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.897	0.948	25.286	0.087	0.087	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.811	-0.875	28.172	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.029	0.010	30.372	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.018	0.013	32.840	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.018	0.011	32.292	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.024	-0.019	26.790	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.838	0.916	33.681	0.079	0.079	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.039	0.020	35.184	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.077	-0.023	34.436	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.849	0.905	35.818	0.073	0.073	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.883	-0.944	37.141	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.008	0.003	39.204	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.017	-0.024	40.405	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.012	0.019	38.111	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.035	-0.007	33.275	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.006	0.016	34.788	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.030	-0.028	32.062	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.026	-0.014	32.012	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	TRP	0	0.017	-0.001	30.496	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.787	0.892	26.381	0.119	0.119	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.048	0.019	29.234	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.019	-0.022	23.392	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.027	-0.020	23.108	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.829	-0.896	19.004	-0.232	-0.232	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.001	-0.005	20.694	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.008	-0.018	23.032	0.009	0.009	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.014	0.040	25.659	0.010	0.010	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.034	-0.024	27.126	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.002	0.009	23.486	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.005	-0.029	26.142	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.862	0.925	26.360	0.077	0.077	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.000	-0.006	28.135	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.720	-0.842	29.114	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.037	0.023	31.594	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.018	0.027	32.450	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.007	0.001	30.305	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.005	-0.008	33.786	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.034	-0.009	33.469	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.020	-0.025	31.773	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.046	0.018	26.465	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.807	-0.917	24.008	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.775	-0.834	26.151	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.001	-0.017	27.183	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	TRP	0	0.053	0.024	17.821	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.805	-0.902	22.939	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.069	-0.019	23.695	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.006	-0.024	22.031	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.752	0.891	18.749	0.067	0.067	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.006	0.012	14.589	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.028	-0.009	15.076	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.010	0.000	14.456	0.022	0.022	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.012	0.007	16.702	0.020	0.020	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.012	0.016	18.229	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.042	0.007	21.191	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.867	0.927	19.967	0.159	0.159	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.005	-0.009	21.545	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.914	0.972	24.178	0.070	0.070	0.000	0.000	0.000	0.000
78	A	79	TRP	0	-0.052	-0.035	24.863	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.746	-0.845	24.657	-0.123	-0.123	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.776	-0.843	27.084	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.067	-0.034	25.640	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.032	-0.026	21.727	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.033	-0.022	23.671	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.001	-0.002	21.558	0.010	0.010	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.045	-0.020	14.782	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.781	-0.880	15.023	-0.176	-0.176	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.010	-0.005	10.793	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.025	0.001	8.414	0.047	0.047	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.032	0.013	3.009	-1.635	-0.646	0.195	-0.406	-0.779	0.002
90	A	91	SER	0	0.024	0.008	6.713	-0.257	-0.257	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.051	-0.016	2.328	-1.645	-0.670	2.073	-0.503	-2.545	-0.002
92	A	93	THR	0	-0.050	-0.037	4.531	0.225	0.283	-0.001	-0.005	-0.052	0.000
93	A	94	ASP	-1	-0.919	-0.954	7.592	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.029	0.014	10.555	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.030	-0.012	5.732	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.065	-0.020	6.947	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.035	0.027	4.711	-0.086	-0.017	-0.001	-0.004	-0.064	0.000
98	A	99	SER	0	-0.049	-0.024	7.457	0.138	0.138	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.864	0.893	11.180	0.199	0.199	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.008	0.013	14.029	0.039	0.039	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.013	0.003	17.557	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.021	0.009	20.718	0.010	0.010	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.020	0.012	24.004	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.022	-0.013	27.592	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.037	0.013	29.833	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.022	0.001	31.548	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	MET	0	0.017	0.003	34.430	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.883	0.933	33.455	0.075	0.075	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.008	0.012	33.488	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.002	0.017	27.989	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.046	0.025	29.078	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.015	0.014	25.972	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.857	0.931	22.328	0.141	0.141	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.774	-0.873	18.601	-0.219	-0.219	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.000	0.010	16.150	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.013	-0.009	10.036	0.015	0.015	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.794	-0.884	11.320	-0.391	-0.391	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.038	-0.001	5.261	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.028	-0.027	8.656	0.114	0.114	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.020	0.011	10.267	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.018	-0.008	11.904	0.033	0.033	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.855	0.917	14.200	0.107	0.107	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.859	0.928	16.748	0.052	0.052	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.022	0.006	19.540	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.890	-0.950	23.051	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.875	-0.899	26.122	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.004	-0.003	26.186	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.070	-0.074	23.592	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.060	-0.018	20.352	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.006	-0.010	19.071	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.000	-0.009	16.734	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.029	-0.016	14.793	0.022	0.022	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.034	0.004	12.964	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.017	0.003	11.494	0.060	0.060	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.049	-0.037	11.391	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.047	-0.032	6.394	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.933	-0.952	9.094	-0.447	-0.447	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.030	-0.019	5.275	-0.116	-0.116	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.014	0.002	7.212	0.130	0.130	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.027	0.000	9.738	0.082	0.082	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.087	-0.031	11.513	0.056	0.056	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.094	0.054	12.906	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.007	-0.022	15.323	0.007	0.007	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.833	0.935	17.063	0.205	0.205	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.015	-0.002	20.474	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.003	-0.009	24.282	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.070	-0.025	21.850	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.027	-0.011	23.091	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.818	0.914	14.588	0.307	0.307	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.027	0.017	19.440	0.009	0.009	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.012	-0.027	15.372	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.015	-0.007	15.914	0.052	0.052	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.045	0.052	15.879	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.009	-0.007	16.158	0.005	0.005	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.019	0.005	16.969	0.028	0.028	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.054	0.016	17.644	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.073	-0.042	19.555	0.018	0.018	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.034	0.020	21.272	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.023	-0.004	24.000	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.718	-0.827	25.779	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.024	0.020	27.864	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.037	0.010	30.854	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.002	0.001	34.338	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.006	-0.008	37.113	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.847	-0.925	38.076	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.002	0.003	37.426	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.026	-0.008	36.430	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.742	0.872	34.942	0.031	0.031	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.012	0.004	28.652	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.063	-0.037	31.104	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.019	-0.005	25.910	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.026	0.013	27.001	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.022	-0.018	24.338	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.028	0.012	22.243	0.006	0.006	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.004	-0.002	22.059	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.019	0.013	20.298	0.019	0.019	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.017	-0.012	20.707	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.844	-0.911	20.776	-0.176	-0.176	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.023	-0.029	21.585	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.024	0.026	21.301	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.027	-0.014	23.780	0.013	0.013	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.009	-0.015	26.004	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.002	-0.002	28.123	0.006	0.006	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.016	0.013	31.408	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	GLN	0	0.042	0.005	30.250	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.049	0.025	33.450	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.033	-0.004	32.858	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.030	0.016	28.512	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.814	-0.910	31.249	-0.102	-0.102	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.050	-0.033	33.273	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.055	-0.024	26.954	0.007	0.007	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.081	0.037	24.938	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.049	0.026	29.881	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.856	0.923	32.650	0.080	0.080	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.003	-0.001	28.353	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	MET	0	0.043	0.052	26.270	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.014	-0.018	29.889	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.757	0.836	32.405	0.079	0.079	0.000	0.000	0.000	0.000
199	A	200	PHE	0	0.075	0.038	24.035	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.023	-0.010	28.189	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.002	0.011	31.435	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.071	-0.044	30.231	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.037	0.033	27.308	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.022	-0.021	30.238	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.879	0.938	33.716	0.056	0.056	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.023	-0.021	29.826	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.019	0.004	30.388	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.875	0.944	32.564	0.045	0.045	0.000	0.000	0.000	0.000
209	A	210	GLN	0	0.028	0.036	34.249	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.023	0.003	28.969	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.101	-0.061	34.646	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.994	-0.993	38.201	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PHE)