FMO DATABASE

FMODB ID: 72N4K

Calculation Name: 2RFA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RFA

Chain ID: A

ChEMBL ID:

UniProt ID: Q91WD2

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	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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2549060.664649
FMO2-HF: Nuclear repulsion	2462556.463119
FMO2-HF: Total energy	-86504.201529
FMO2-MP2: Total energy	-86754.65088

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:44:ILE)

Summations of interaction energy for fragment #1(A:44:ILE)

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.
-11.965	-3.311	8.87	-5.405	-12.116	-0.016

Interaction energy analysis for fragmet #1(A:44:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.014

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	46	GLU	-1	-0.883	-0.936	3.694	-1.870	0.983	-0.004	-1.292	-1.557	0.001
4	A	47	SER	0	-0.061	-0.040	3.137	-1.580	-0.581	0.054	-0.365	-0.688	0.000
5	A	48	PRO	0	0.050	0.005	4.049	-1.520	-1.307	0.001	-0.055	-0.159	0.000
6	A	49	LEU	0	0.013	0.009	6.545	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	50	LEU	0	0.001	0.001	2.088	-2.197	-1.033	4.168	-2.343	-2.989	-0.006
8	A	51	LEU	0	-0.017	-0.004	2.311	-2.593	-0.977	2.853	-1.779	-2.690	-0.010
9	A	52	ALA	0	0.025	0.009	3.092	1.615	0.395	0.074	1.350	-0.203	-0.001
10	A	53	ALA	0	-0.003	0.000	5.116	0.185	0.185	0.000	0.000	0.000	0.000
11	A	54	LYS	1	0.914	0.968	2.171	-0.757	0.079	1.300	-0.420	-1.716	0.002
12	A	55	GLU	-1	-0.983	-1.002	4.959	-0.182	-0.154	-0.001	-0.004	-0.023	0.000
13	A	56	ASN	0	-0.006	-0.005	7.529	0.052	0.052	0.000	0.000	0.000	0.000
14	A	57	ASP	-1	-0.849	-0.919	9.328	-0.192	-0.192	0.000	0.000	0.000	0.000
15	A	58	VAL	0	0.061	0.013	11.158	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	59	GLN	0	-0.055	-0.029	13.634	0.030	0.030	0.000	0.000	0.000	0.000
17	A	60	ALA	0	-0.007	0.006	10.579	0.027	0.027	0.000	0.000	0.000	0.000
18	A	61	LEU	0	0.048	0.020	8.281	0.026	0.026	0.000	0.000	0.000	0.000
19	A	62	SER	0	-0.017	-0.012	11.636	0.040	0.040	0.000	0.000	0.000	0.000
20	A	63	LYS	1	0.856	0.919	15.009	0.143	0.143	0.000	0.000	0.000	0.000
21	A	64	LEU	0	-0.004	-0.003	9.392	0.033	0.033	0.000	0.000	0.000	0.000
22	A	65	LEU	0	0.005	-0.011	12.502	0.030	0.030	0.000	0.000	0.000	0.000
23	A	66	LYS	1	0.902	0.964	14.993	0.075	0.075	0.000	0.000	0.000	0.000
24	A	67	PHE	0	-0.106	-0.036	14.751	0.017	0.017	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.863	-0.912	17.006	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	69	GLY	0	-0.027	-0.012	15.742	0.020	0.020	0.000	0.000	0.000	0.000
27	A	70	CYS	0	-0.084	-0.049	10.158	0.064	0.064	0.000	0.000	0.000	0.000
28	A	71	GLU	-1	-0.847	-0.906	11.571	0.044	0.044	0.000	0.000	0.000	0.000
29	A	72	VAL	0	-0.005	-0.023	10.615	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	73	HIS	0	-0.021	-0.026	11.248	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	74	GLN	0	-0.012	0.037	6.343	0.424	0.424	0.000	0.000	0.000	0.000
32	A	75	ARG	1	0.799	0.866	7.218	0.027	0.027	0.000	0.000	0.000	0.000
33	A	76	GLY	0	0.000	0.012	3.919	0.264	0.425	0.000	-0.042	-0.119	0.000
34	A	77	ALA	0	-0.001	-0.011	4.489	0.300	0.358	-0.001	-0.008	-0.048	0.000
35	A	78	MET	0	-0.064	-0.028	6.510	0.170	0.170	0.000	0.000	0.000	0.000
36	A	79	GLY	0	0.039	0.017	8.012	0.046	0.046	0.000	0.000	0.000	0.000
37	A	80	GLU	-1	-0.850	-0.915	3.978	-2.560	-2.090	0.005	-0.124	-0.350	-0.001
38	A	81	THR	0	0.083	0.025	6.607	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	82	ALA	0	0.070	0.009	6.222	-0.272	-0.272	0.000	0.000	0.000	0.000
40	A	83	LEU	0	0.028	0.027	7.277	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	84	HIS	0	0.002	0.021	7.838	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.025	-0.001	2.875	-1.053	0.006	0.405	-0.228	-1.236	-0.001
43	A	86	ALA	0	0.010	-0.007	5.760	0.167	0.167	0.000	0.000	0.000	0.000
44	A	87	ALA	0	0.002	-0.003	8.503	0.108	0.108	0.000	0.000	0.000	0.000
45	A	88	LEU	0	-0.039	-0.024	5.364	0.061	0.061	0.000	0.000	0.000	0.000
46	A	89	TYR	0	-0.047	-0.039	3.478	-0.311	0.106	0.016	-0.095	-0.338	0.000
47	A	90	ASP	-1	-0.863	-0.909	8.458	-0.212	-0.212	0.000	0.000	0.000	0.000
48	A	91	ASN	0	-0.067	-0.027	8.328	0.112	0.112	0.000	0.000	0.000	0.000
49	A	92	LEU	0	0.022	0.002	11.791	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	93	GLU	-1	-0.876	-0.940	14.723	-0.240	-0.240	0.000	0.000	0.000	0.000
51	A	94	ALA	0	0.022	0.008	9.823	0.004	0.004	0.000	0.000	0.000	0.000
52	A	95	ALA	0	0.020	0.010	11.954	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	96	MET	0	-0.041	-0.017	13.076	0.027	0.027	0.000	0.000	0.000	0.000
54	A	97	VAL	0	-0.012	-0.006	13.642	0.024	0.024	0.000	0.000	0.000	0.000
55	A	98	LEU	0	-0.010	-0.008	8.982	0.014	0.014	0.000	0.000	0.000	0.000
56	A	99	MET	0	-0.031	-0.020	13.628	0.039	0.039	0.000	0.000	0.000	0.000
57	A	100	GLU	-1	-0.888	-0.917	16.674	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	101	ALA	0	-0.043	-0.012	15.725	0.020	0.020	0.000	0.000	0.000	0.000
59	A	102	ALA	0	0.005	0.006	15.003	0.023	0.023	0.000	0.000	0.000	0.000
60	A	103	PRO	0	0.031	0.021	16.599	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	104	GLU	-1	-0.873	-0.937	16.981	-0.145	-0.145	0.000	0.000	0.000	0.000
62	A	105	LEU	0	-0.017	-0.018	11.933	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	106	VAL	0	-0.068	-0.029	14.800	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	107	PHE	0	-0.079	-0.041	16.984	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	108	GLU	-1	-0.885	-0.932	13.792	-0.146	-0.146	0.000	0.000	0.000	0.000
66	A	109	PRO	0	-0.029	0.005	14.380	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	110	MET	0	-0.026	-0.002	7.841	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	111	THR	0	0.026	0.003	12.159	0.029	0.029	0.000	0.000	0.000	0.000
69	A	112	SER	0	-0.018	0.007	10.959	0.060	0.060	0.000	0.000	0.000	0.000
70	A	113	GLU	-1	-0.874	-0.947	13.307	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.036	-0.018	12.016	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	115	TYR	0	-0.016	-0.023	9.805	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	116	GLU	-1	-0.844	-0.899	13.339	-0.113	-0.113	0.000	0.000	0.000	0.000
74	A	117	GLY	0	0.036	0.014	15.905	0.009	0.009	0.000	0.000	0.000	0.000
75	A	118	GLN	0	-0.072	-0.047	11.252	0.039	0.039	0.000	0.000	0.000	0.000
76	A	119	THR	0	0.038	-0.004	13.668	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	120	ALA	0	0.058	0.015	12.830	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	121	LEU	0	0.014	0.006	13.810	0.006	0.006	0.000	0.000	0.000	0.000
79	A	122	HIS	0	0.024	0.024	15.466	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	123	ILE	0	-0.001	0.009	9.698	0.009	0.009	0.000	0.000	0.000	0.000
81	A	124	ALA	0	0.024	0.011	13.685	0.014	0.014	0.000	0.000	0.000	0.000
82	A	125	VAL	0	-0.034	-0.014	15.724	0.023	0.023	0.000	0.000	0.000	0.000
83	A	126	ILE	0	-0.050	-0.024	14.609	0.020	0.020	0.000	0.000	0.000	0.000
84	A	127	ASN	0	-0.018	-0.005	11.690	0.036	0.036	0.000	0.000	0.000	0.000
85	A	128	GLN	0	-0.049	-0.023	16.209	0.021	0.021	0.000	0.000	0.000	0.000
86	A	129	ASN	0	0.004	0.009	15.518	0.031	0.031	0.000	0.000	0.000	0.000
87	A	130	VAL	0	0.020	0.002	18.503	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	131	ASN	0	-0.022	-0.017	20.174	0.011	0.011	0.000	0.000	0.000	0.000
89	A	132	LEU	0	0.013	0.011	13.715	0.002	0.002	0.000	0.000	0.000	0.000
90	A	133	VAL	0	0.034	0.012	18.199	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	134	ARG	1	0.923	0.970	20.225	0.124	0.124	0.000	0.000	0.000	0.000
92	A	135	ALA	0	-0.011	-0.003	19.347	0.008	0.008	0.000	0.000	0.000	0.000
93	A	136	LEU	0	0.028	0.004	15.785	0.004	0.004	0.000	0.000	0.000	0.000
94	A	137	LEU	0	-0.031	-0.015	20.037	0.010	0.010	0.000	0.000	0.000	0.000
95	A	138	ALA	0	-0.020	-0.004	23.449	0.010	0.010	0.000	0.000	0.000	0.000
96	A	139	ARG	1	0.757	0.853	20.376	0.169	0.169	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.013	0.013	23.387	0.002	0.002	0.000	0.000	0.000	0.000
98	A	141	ALA	0	-0.010	0.000	20.165	0.003	0.003	0.000	0.000	0.000	0.000
99	A	142	SER	0	0.001	0.000	21.614	0.013	0.013	0.000	0.000	0.000	0.000
100	A	143	VAL	0	0.047	0.015	22.193	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	144	SER	0	-0.031	-0.020	24.554	0.003	0.003	0.000	0.000	0.000	0.000
102	A	145	ALA	0	-0.029	0.005	19.983	0.006	0.006	0.000	0.000	0.000	0.000
103	A	146	ARG	1	0.847	0.881	21.733	0.081	0.081	0.000	0.000	0.000	0.000
104	A	147	ALA	0	-0.017	-0.006	17.240	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	148	THR	0	-0.022	-0.034	18.818	0.006	0.006	0.000	0.000	0.000	0.000
106	A	149	GLY	0	0.033	0.034	16.557	0.016	0.016	0.000	0.000	0.000	0.000
107	A	150	SER	0	0.008	-0.017	17.531	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	151	VAL	0	-0.026	-0.008	13.881	0.013	0.013	0.000	0.000	0.000	0.000
109	A	152	PHE	0	-0.011	-0.004	14.110	0.000	0.000	0.000	0.000	0.000	0.000
110	A	153	HIS	0	-0.075	-0.034	19.108	0.019	0.019	0.000	0.000	0.000	0.000
111	A	154	TYR	0	0.012	0.019	22.331	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	155	ARG	1	0.939	0.957	22.641	0.069	0.069	0.000	0.000	0.000	0.000
113	A	156	PRO	0	-0.002	0.008	24.892	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	157	HIS	0	0.005	-0.008	22.135	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	158	ASN	0	-0.056	-0.024	20.021	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	159	LEU	0	-0.001	-0.001	17.645	0.005	0.005	0.000	0.000	0.000	0.000
117	A	160	ILE	0	-0.021	0.004	18.416	0.006	0.006	0.000	0.000	0.000	0.000
118	A	161	TYR	0	-0.071	-0.111	21.405	0.005	0.005	0.000	0.000	0.000	0.000
119	A	162	TYR	0	0.055	0.009	19.219	0.003	0.003	0.000	0.000	0.000	0.000
120	A	163	GLY	0	0.016	0.012	22.950	0.000	0.000	0.000	0.000	0.000	0.000
121	A	164	GLU	-1	-0.721	-0.813	21.506	-0.094	-0.094	0.000	0.000	0.000	0.000
122	A	165	HIS	0	0.040	0.027	21.271	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	166	PRO	0	0.059	0.032	20.440	0.000	0.000	0.000	0.000	0.000	0.000
124	A	167	LEU	0	0.047	0.026	22.006	0.000	0.000	0.000	0.000	0.000	0.000
125	A	168	SER	0	-0.028	-0.015	24.312	0.005	0.005	0.000	0.000	0.000	0.000
126	A	169	PHE	0	0.012	0.000	16.684	0.002	0.002	0.000	0.000	0.000	0.000
127	A	170	ALA	0	0.021	0.015	21.986	0.001	0.001	0.000	0.000	0.000	0.000
128	A	171	ALA	0	-0.016	-0.025	23.685	0.005	0.005	0.000	0.000	0.000	0.000
129	A	172	CYS	0	-0.067	-0.026	23.355	0.008	0.008	0.000	0.000	0.000	0.000
130	A	173	VAL	0	-0.017	0.002	19.839	0.005	0.005	0.000	0.000	0.000	0.000
131	A	174	GLY	0	-0.023	0.002	23.224	0.003	0.003	0.000	0.000	0.000	0.000
132	A	175	SER	0	0.024	0.015	24.084	0.006	0.006	0.000	0.000	0.000	0.000
133	A	176	GLU	-1	-0.848	-0.939	26.131	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	177	GLU	-1	-0.938	-0.970	26.836	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	178	ILE	0	0.035	0.017	21.292	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	179	VAL	0	0.013	-0.005	25.478	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	180	ARG	1	0.885	0.941	27.851	0.079	0.079	0.000	0.000	0.000	0.000
138	A	181	LEU	0	0.046	0.027	24.819	0.002	0.002	0.000	0.000	0.000	0.000
139	A	182	LEU	0	-0.013	-0.002	22.970	0.000	0.000	0.000	0.000	0.000	0.000
140	A	183	ILE	0	-0.023	-0.010	27.077	0.003	0.003	0.000	0.000	0.000	0.000
141	A	184	GLU	-1	-0.972	-0.983	30.625	-0.080	-0.080	0.000	0.000	0.000	0.000
142	A	185	HIS	0	-0.094	-0.048	27.527	0.001	0.001	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.008	0.007	29.036	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	187	ALA	0	-0.058	-0.030	27.514	0.001	0.001	0.000	0.000	0.000	0.000
145	A	188	ASP	-1	-0.848	-0.916	29.218	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	189	ILE	0	0.007	-0.018	30.714	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	190	ARG	1	0.841	0.911	32.482	0.049	0.049	0.000	0.000	0.000	0.000
148	A	191	ALA	0	-0.001	0.019	29.048	0.003	0.003	0.000	0.000	0.000	0.000
149	A	192	GLN	0	-0.065	-0.053	30.626	0.000	0.000	0.000	0.000	0.000	0.000
150	A	193	ASP	-1	-0.714	-0.775	26.254	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	194	SER	0	-0.029	-0.056	25.791	0.008	0.008	0.000	0.000	0.000	0.000
152	A	195	LEU	0	-0.086	-0.037	28.139	0.007	0.007	0.000	0.000	0.000	0.000
153	A	196	GLY	0	0.035	0.022	30.730	0.005	0.005	0.000	0.000	0.000	0.000
154	A	197	ASN	0	-0.050	-0.033	29.292	0.007	0.007	0.000	0.000	0.000	0.000
155	A	198	THR	0	0.062	0.026	30.356	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	199	VAL	0	0.070	0.015	28.304	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	200	LEU	0	0.004	0.011	30.230	0.000	0.000	0.000	0.000	0.000	0.000
158	A	201	HIS	0	-0.012	-0.007	32.093	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	202	ILE	0	0.021	0.018	26.073	0.001	0.001	0.000	0.000	0.000	0.000
160	A	203	LEU	0	0.013	0.007	28.894	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	204	ILE	0	-0.123	-0.037	30.560	0.002	0.002	0.000	0.000	0.000	0.000
162	A	205	LEU	0	0.013	0.011	29.061	0.003	0.003	0.000	0.000	0.000	0.000
163	A	206	GLN	0	-0.045	-0.015	25.511	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	207	PRO	0	0.039	0.004	26.411	0.005	0.005	0.000	0.000	0.000	0.000
165	A	208	ASN	0	-0.042	-0.019	28.398	0.005	0.005	0.000	0.000	0.000	0.000
166	A	209	LYS	1	0.960	0.971	30.373	0.049	0.049	0.000	0.000	0.000	0.000
167	A	210	THR	0	-0.009	0.005	33.189	0.001	0.001	0.000	0.000	0.000	0.000
168	A	211	PHE	0	0.060	0.030	26.792	0.003	0.003	0.000	0.000	0.000	0.000
169	A	212	ALA	0	0.028	0.030	31.125	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	213	CYS	0	-0.015	-0.020	32.198	0.001	0.001	0.000	0.000	0.000	0.000
171	A	214	GLN	0	-0.062	-0.036	34.127	0.004	0.004	0.000	0.000	0.000	0.000
172	A	215	MET	0	0.029	0.040	28.361	0.001	0.001	0.000	0.000	0.000	0.000
173	A	216	TYR	0	-0.058	-0.057	32.798	0.000	0.000	0.000	0.000	0.000	0.000
174	A	217	ASN	0	-0.008	-0.024	34.897	0.003	0.003	0.000	0.000	0.000	0.000
175	A	218	LEU	0	0.019	0.028	31.806	0.002	0.002	0.000	0.000	0.000	0.000
176	A	219	LEU	0	0.019	0.007	30.377	0.000	0.000	0.000	0.000	0.000	0.000
177	A	220	LEU	0	-0.004	-0.007	34.516	0.001	0.001	0.000	0.000	0.000	0.000
178	A	221	SER	0	-0.134	-0.068	37.202	0.002	0.002	0.000	0.000	0.000	0.000
179	A	222	TYR	0	0.023	-0.008	34.239	0.000	0.000	0.000	0.000	0.000	0.000
180	A	223	ASP	-1	-0.884	-0.926	37.892	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	224	GLY	0	0.020	0.017	39.561	0.002	0.002	0.000	0.000	0.000	0.000
182	A	225	GLY	0	-0.057	-0.033	42.969	0.001	0.001	0.000	0.000	0.000	0.000
183	A	226	ASP	-1	-0.859	-0.914	41.367	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	227	HIS	0	-0.069	-0.046	45.016	0.001	0.001	0.000	0.000	0.000	0.000
185	A	228	LEU	0	-0.033	-0.028	45.094	0.002	0.002	0.000	0.000	0.000	0.000
186	A	229	LYS	1	0.893	0.961	42.125	0.035	0.035	0.000	0.000	0.000	0.000
187	A	230	SER	0	0.151	0.071	42.474	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	231	LEU	0	0.055	0.025	34.618	0.001	0.001	0.000	0.000	0.000	0.000
189	A	232	GLU	-1	-0.829	-0.912	38.692	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	233	LEU	0	-0.080	-0.048	40.405	0.001	0.001	0.000	0.000	0.000	0.000
191	A	234	VAL	0	-0.068	-0.030	37.033	0.003	0.003	0.000	0.000	0.000	0.000
192	A	235	PRO	0	-0.055	-0.023	38.346	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	236	ASN	0	0.038	0.024	33.983	0.002	0.002	0.000	0.000	0.000	0.000
194	A	237	ASN	0	0.030	-0.007	33.087	0.003	0.003	0.000	0.000	0.000	0.000
195	A	238	GLN	0	-0.051	-0.011	34.549	0.005	0.005	0.000	0.000	0.000	0.000
196	A	239	GLY	0	-0.025	-0.004	37.888	0.002	0.002	0.000	0.000	0.000	0.000
197	A	240	LEU	0	-0.047	-0.021	37.348	0.002	0.002	0.000	0.000	0.000	0.000
198	A	241	THR	0	0.019	0.018	38.318	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	242	PRO	0	0.093	0.040	36.312	0.001	0.001	0.000	0.000	0.000	0.000
200	A	243	PHE	0	0.001	0.001	37.882	0.001	0.001	0.000	0.000	0.000	0.000
201	A	244	LYS	1	0.933	0.968	41.117	0.029	0.029	0.000	0.000	0.000	0.000
202	A	245	LEU	0	0.030	0.021	33.478	0.001	0.001	0.000	0.000	0.000	0.000
203	A	246	ALA	0	0.033	0.010	37.477	0.000	0.000	0.000	0.000	0.000	0.000
204	A	247	GLY	0	-0.046	-0.023	38.442	0.001	0.001	0.000	0.000	0.000	0.000
205	A	248	VAL	0	-0.075	-0.045	37.839	0.001	0.001	0.000	0.000	0.000	0.000
206	A	249	GLU	-1	-0.896	-0.948	33.973	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	250	GLY	0	-0.007	0.021	36.816	0.000	0.000	0.000	0.000	0.000	0.000
208	A	251	ASN	0	-0.044	-0.036	34.304	0.001	0.001	0.000	0.000	0.000	0.000
209	A	252	ILE	0	0.033	-0.001	37.600	0.000	0.000	0.000	0.000	0.000	0.000
210	A	253	VAL	0	0.002	0.001	37.607	0.001	0.001	0.000	0.000	0.000	0.000
211	A	254	MET	0	0.054	0.027	35.571	0.001	0.001	0.000	0.000	0.000	0.000
212	A	255	PHE	0	0.004	0.002	38.905	0.001	0.001	0.000	0.000	0.000	0.000
213	A	256	GLN	0	-0.028	-0.031	41.797	0.003	0.003	0.000	0.000	0.000	0.000
214	A	257	HIS	0	0.000	0.017	39.689	0.002	0.002	0.000	0.000	0.000	0.000
215	A	258	LEU	0	0.019	0.005	38.582	0.001	0.001	0.000	0.000	0.000	0.000
216	A	259	MET	0	-0.087	-0.030	43.024	0.002	0.002	0.000	0.000	0.000	0.000
217	A	260	GLN	0	0.028	-0.023	46.379	0.001	0.001	0.000	0.000	0.000	0.000
218	A	261	LYS	1	0.920	0.997	41.141	0.045	0.045	0.000	0.000	0.000	0.000
219	A	262	ARG	1	0.928	0.967	46.513	0.030	0.030	0.000	0.000	0.000	0.000
220	A	263	LYS	1	0.854	0.935	48.250	0.027	0.027	0.000	0.000	0.000	0.000
221	A	264	HIS	0	0.010	0.027	49.398	0.001	0.001	0.000	0.000	0.000	0.000
222	A	265	ILE	0	-0.042	-0.010	47.176	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:ILE)