FMO DATABASE

FMODB ID: 4JR7N

Calculation Name: 2RAE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RAE

Chain ID: A

ChEMBL ID:

UniProt ID: Q0S3N9

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	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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2005692.987466
FMO2-HF: Nuclear repulsion	1931265.092159
FMO2-HF: Total energy	-74427.895308
FMO2-MP2: Total energy	-74645.97549

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:11:ILE)

Summations of interaction energy for fragment #1(A:11: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.
-19.494	-16.836	21.808	-9.46	-15.003	-0.029

Interaction energy analysis for fragmet #1(A:11:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.023

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	13	ARG	1	0.917	0.974	1.554	-1.190	-6.889	15.040	-4.564	-4.776	0.024
4	A	14	ARG	1	0.924	0.954	3.353	-2.758	-3.317	0.068	0.976	-0.485	0.002
5	A	15	PRO	0	0.032	0.010	5.682	0.000	0.000	0.000	0.000	0.000	0.000
6	A	16	SER	0	0.008	0.021	8.750	0.086	0.086	0.000	0.000	0.000	0.000
7	A	17	THR	0	0.075	0.032	9.587	-0.297	-0.297	0.000	0.000	0.000	0.000
8	A	18	THR	0	-0.013	-0.032	11.959	0.001	0.001	0.000	0.000	0.000	0.000
9	A	19	GLN	0	0.041	0.020	12.085	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	20	ASP	-1	-0.800	-0.911	7.868	2.692	2.692	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.881	0.951	10.821	-0.660	-0.660	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.039	-0.014	13.108	-0.117	-0.117	0.000	0.000	0.000	0.000
13	A	23	SER	0	-0.020	-0.014	10.984	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	24	THR	0	-0.007	-0.002	10.077	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	25	VAL	0	-0.010	-0.002	11.831	-0.126	-0.126	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.020	0.010	15.325	-0.083	-0.083	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.018	-0.006	9.885	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.839	-0.895	13.959	0.125	0.125	0.000	0.000	0.000	0.000
19	A	29	LEU	0	0.012	-0.001	15.659	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	30	PHE	0	-0.060	-0.041	15.694	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.053	-0.032	15.221	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.961	-0.970	17.796	0.073	0.073	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.073	-0.042	20.751	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	34	GLY	0	0.028	0.021	21.322	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	35	PHE	0	0.011	-0.006	18.026	0.018	0.018	0.000	0.000	0.000	0.000
26	A	36	ASP	-1	-0.940	-0.973	21.000	0.132	0.132	0.000	0.000	0.000	0.000
27	A	37	ALA	0	-0.037	-0.011	24.506	0.001	0.001	0.000	0.000	0.000	0.000
28	A	38	THR	0	0.036	0.050	20.992	0.006	0.006	0.000	0.000	0.000	0.000
29	A	39	SER	0	-0.057	-0.028	23.621	0.012	0.012	0.000	0.000	0.000	0.000
30	A	40	VAL	0	0.013	-0.029	22.019	0.019	0.019	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.846	-0.934	23.391	0.240	0.240	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.786	-0.888	23.920	0.196	0.196	0.000	0.000	0.000	0.000
33	A	43	VAL	0	0.032	0.027	18.231	0.017	0.017	0.000	0.000	0.000	0.000
34	A	44	ALA	0	-0.053	-0.022	20.815	0.036	0.036	0.000	0.000	0.000	0.000
35	A	45	GLU	-1	-0.930	-0.972	22.791	0.227	0.227	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.015	0.021	21.012	0.005	0.005	0.000	0.000	0.000	0.000
37	A	47	SER	0	-0.060	-0.040	18.876	0.053	0.053	0.000	0.000	0.000	0.000
38	A	48	GLY	0	-0.039	-0.021	20.530	0.028	0.028	0.000	0.000	0.000	0.000
39	A	49	ILE	0	-0.102	-0.044	20.107	0.004	0.004	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.041	0.023	23.837	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	51	ARG	1	0.994	0.978	24.758	-0.185	-0.185	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.942	0.974	25.213	-0.219	-0.219	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.015	-0.023	21.310	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	54	LEU	0	0.055	0.034	19.848	0.036	0.036	0.000	0.000	0.000	0.000
45	A	55	PHE	0	-0.023	-0.020	20.514	0.026	0.026	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.857	0.952	20.912	-0.430	-0.430	0.000	0.000	0.000	0.000
47	A	57	TYR	0	-0.052	-0.032	16.542	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	58	PHE	0	0.071	0.044	13.640	0.012	0.012	0.000	0.000	0.000	0.000
49	A	59	PRO	0	0.045	0.025	18.505	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	60	SER	0	-0.045	-0.034	20.251	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.894	0.925	19.656	-0.160	-0.160	0.000	0.000	0.000	0.000
52	A	62	ASN	0	0.018	-0.003	18.339	0.031	0.031	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.001	0.016	16.017	0.008	0.008	0.000	0.000	0.000	0.000
54	A	64	ILE	0	-0.007	0.010	14.357	0.090	0.090	0.000	0.000	0.000	0.000
55	A	65	PRO	0	0.018	0.007	12.313	0.157	0.157	0.000	0.000	0.000	0.000
56	A	66	TRP	0	0.034	0.022	9.508	0.130	0.130	0.000	0.000	0.000	0.000
57	A	67	GLY	0	-0.041	-0.005	9.519	0.277	0.277	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.909	-0.957	9.171	0.844	0.844	0.000	0.000	0.000	0.000
59	A	69	PHE	0	0.006	-0.013	7.826	0.166	0.166	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.867	-0.933	9.595	0.337	0.337	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.038	-0.010	8.455	-0.142	-0.142	0.000	0.000	0.000	0.000
62	A	72	HIS	0	-0.031	-0.010	3.507	-0.316	0.287	0.010	-0.116	-0.497	0.000
63	A	73	LEU	0	0.022	0.003	6.047	-0.597	-0.597	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.035	-0.018	8.739	-0.178	-0.178	0.000	0.000	0.000	0.000
65	A	75	GLU	-1	-0.973	-0.987	2.799	-0.934	0.436	0.334	-0.632	-1.072	-0.009
66	A	76	MET	0	0.003	0.016	6.225	-0.239	-0.239	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.890	0.944	6.933	0.015	0.015	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.029	-0.018	9.334	0.004	0.004	0.000	0.000	0.000	0.000
69	A	79	GLN	0	-0.046	-0.034	5.937	-0.106	-0.106	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.035	-0.031	8.834	0.034	0.034	0.000	0.000	0.000	0.000
71	A	81	ALA	0	-0.042	-0.016	11.320	0.034	0.034	0.000	0.000	0.000	0.000
72	A	82	ALA	0	-0.045	-0.016	11.735	0.040	0.040	0.000	0.000	0.000	0.000
73	A	83	GLN	0	-0.059	-0.023	10.103	0.070	0.070	0.000	0.000	0.000	0.000
74	A	84	PRO	0	0.008	0.008	13.990	0.030	0.030	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.942	-0.972	17.707	-0.180	-0.180	0.000	0.000	0.000	0.000
76	A	86	ASP	-1	-0.945	-0.971	20.019	-0.208	-0.208	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.004	0.010	15.936	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	88	PRO	0	0.004	0.001	19.058	0.011	0.011	0.000	0.000	0.000	0.000
79	A	89	ILE	0	0.034	0.006	17.676	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	90	VAL	0	0.031	0.015	16.330	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.843	-0.914	15.623	-0.478	-0.478	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.001	0.006	12.967	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.069	-0.045	11.538	-0.107	-0.107	0.000	0.000	0.000	0.000
84	A	94	THR	0	0.030	0.001	11.505	-0.114	-0.114	0.000	0.000	0.000	0.000
85	A	95	ALA	0	-0.017	0.001	9.518	-0.167	-0.167	0.000	0.000	0.000	0.000
86	A	96	ALA	0	0.027	0.011	6.909	-0.335	-0.335	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.000	-0.002	6.650	-0.428	-0.428	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.009	0.014	7.756	-0.296	-0.296	0.000	0.000	0.000	0.000
89	A	99	GLN	0	0.014	0.012	3.669	-0.752	-0.501	0.001	-0.026	-0.225	0.000
90	A	100	PHE	0	-0.048	-0.024	2.547	-4.902	-2.450	2.088	-1.208	-3.332	-0.009
91	A	101	ASN	0	-0.022	0.003	3.576	0.027	0.370	0.010	-0.027	-0.326	-0.001
92	A	102	ALA	0	0.010	0.026	3.729	0.239	0.641	0.002	-0.125	-0.279	0.000
93	A	103	PHE	0	0.010	0.001	2.239	-7.618	-4.557	4.249	-3.667	-3.642	-0.036
94	A	104	PRO	0	-0.035	-0.023	3.764	0.865	1.190	0.007	-0.058	-0.274	0.000
95	A	105	ALA	0	0.085	0.039	6.790	0.008	0.008	0.000	0.000	0.000	0.000
96	A	106	SER	0	-0.057	-0.035	9.198	0.099	0.099	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.967	-0.984	5.109	1.094	1.094	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.905	-0.926	6.652	-0.697	-0.697	0.000	0.000	0.000	0.000
99	A	109	ILE	0	0.031	0.011	8.298	0.117	0.117	0.000	0.000	0.000	0.000
100	A	110	ASN	0	0.013	-0.013	7.900	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	111	HIS	0	0.001	-0.001	4.757	0.505	0.614	-0.001	-0.013	-0.095	0.000
102	A	112	ARG	1	0.945	0.974	6.620	0.463	0.463	0.000	0.000	0.000	0.000
103	A	113	LYS	1	0.857	0.920	9.927	-0.093	-0.093	0.000	0.000	0.000	0.000
104	A	114	ARG	1	0.856	0.929	6.298	-1.605	-1.605	0.000	0.000	0.000	0.000
105	A	115	MET	0	-0.018	-0.011	6.520	0.114	0.114	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.062	0.039	10.648	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.035	-0.021	13.542	0.008	0.008	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.047	-0.034	10.186	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	119	LEU	0	0.009	-0.003	13.033	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	120	ARG	1	0.925	0.969	15.807	0.139	0.139	0.000	0.000	0.000	0.000
111	A	121	VAL	0	0.008	0.027	18.065	0.003	0.003	0.000	0.000	0.000	0.000
112	A	122	PRO	0	0.057	0.027	19.856	0.011	0.011	0.000	0.000	0.000	0.000
113	A	123	ALA	0	-0.015	-0.019	22.107	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	LEU	0	-0.042	-0.012	15.582	0.023	0.023	0.000	0.000	0.000	0.000
115	A	125	GLN	0	0.042	0.020	17.855	0.018	0.018	0.000	0.000	0.000	0.000
116	A	126	ALA	0	-0.046	-0.013	19.111	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	127	TYR	0	-0.012	-0.026	16.357	0.011	0.011	0.000	0.000	0.000	0.000
118	A	128	SER	0	0.002	0.011	14.846	0.016	0.016	0.000	0.000	0.000	0.000
119	A	129	VAL	0	0.030	0.031	16.253	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	130	VAL	0	0.015	-0.007	18.455	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	131	MET	0	-0.016	0.004	12.952	0.030	0.030	0.000	0.000	0.000	0.000
122	A	132	TYR	0	0.063	0.005	12.217	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.988	-0.986	14.933	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	134	GLY	0	0.001	0.008	15.462	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	135	TRP	0	0.062	0.015	8.661	0.050	0.050	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.912	0.962	13.218	0.054	0.054	0.000	0.000	0.000	0.000
127	A	137	ASN	0	-0.024	-0.014	15.975	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	138	VAL	0	-0.006	0.020	10.827	0.003	0.003	0.000	0.000	0.000	0.000
129	A	139	ILE	0	0.023	0.020	11.320	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.016	-0.012	14.721	0.008	0.008	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.854	-0.933	15.901	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	142	TYR	0	0.026	0.017	14.361	0.005	0.005	0.000	0.000	0.000	0.000
133	A	143	VAL	0	0.006	-0.008	16.511	0.011	0.011	0.000	0.000	0.000	0.000
134	A	144	ALA	0	-0.014	-0.014	19.067	0.014	0.014	0.000	0.000	0.000	0.000
135	A	145	SER	0	-0.015	0.006	19.432	0.020	0.020	0.000	0.000	0.000	0.000
136	A	146	ARG	1	0.853	0.933	18.063	0.254	0.254	0.000	0.000	0.000	0.000
137	A	147	LEU	0	-0.039	-0.020	21.385	0.005	0.005	0.000	0.000	0.000	0.000
138	A	148	GLY	0	-0.027	0.007	23.995	0.011	0.011	0.000	0.000	0.000	0.000
139	A	149	THR	0	-0.072	-0.035	24.469	0.012	0.012	0.000	0.000	0.000	0.000
140	A	150	SER	0	-0.004	0.000	25.088	0.005	0.005	0.000	0.000	0.000	0.000
141	A	151	PRO	0	0.067	0.021	20.965	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	152	THR	0	-0.062	-0.036	22.698	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.802	-0.904	25.350	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	154	HIS	0	-0.008	-0.026	25.373	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	155	VAL	0	0.037	0.021	23.819	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	156	PRO	0	0.023	0.013	21.182	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.955	0.985	20.484	0.057	0.057	0.000	0.000	0.000	0.000
148	A	158	THR	0	-0.037	-0.021	21.616	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	159	VAL	0	0.030	0.011	17.805	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.030	0.022	16.927	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	161	TYR	0	-0.041	-0.050	17.253	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.021	0.000	19.372	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	163	LEU	0	0.024	0.013	12.637	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.019	-0.014	13.597	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	165	GLY	0	-0.004	0.001	15.399	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	166	VAL	0	0.006	0.008	14.425	0.001	0.001	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.003	-0.006	11.183	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	168	MET	0	-0.029	-0.017	12.925	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	169	SER	0	0.012	0.022	14.920	0.015	0.015	0.000	0.000	0.000	0.000
160	A	170	ALA	0	0.031	0.019	13.001	0.017	0.017	0.000	0.000	0.000	0.000
161	A	171	TYR	0	-0.019	-0.055	6.559	-0.062	-0.062	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-1.006	-1.001	12.980	-0.168	-0.168	0.000	0.000	0.000	0.000
163	A	173	GLN	0	0.016	0.008	16.476	0.035	0.035	0.000	0.000	0.000	0.000
164	A	174	TRP	0	0.011	-0.003	8.397	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.083	-0.052	12.730	0.037	0.037	0.000	0.000	0.000	0.000
166	A	176	ASP	-1	-1.029	-1.006	15.378	-0.164	-0.164	0.000	0.000	0.000	0.000
167	A	177	ASP	-1	-0.842	-0.903	17.628	-0.256	-0.256	0.000	0.000	0.000	0.000
168	A	178	ASP	-1	-0.946	-0.984	16.248	-0.291	-0.291	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.153	-0.075	16.561	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.022	0.002	16.539	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	181	GLU	-1	-0.871	-0.936	12.968	-0.814	-0.814	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.005	-0.004	7.433	0.018	0.018	0.000	0.000	0.000	0.000
173	A	183	ASN	0	0.009	-0.014	9.826	0.023	0.023	0.000	0.000	0.000	0.000
174	A	184	GLU	-1	-0.913	-0.948	11.380	-0.465	-0.465	0.000	0.000	0.000	0.000
175	A	185	LEU	0	-0.005	-0.001	14.253	0.060	0.060	0.000	0.000	0.000	0.000
176	A	186	LEU	0	-0.037	-0.024	9.139	0.048	0.048	0.000	0.000	0.000	0.000
177	A	187	ALA	0	-0.008	0.007	13.528	0.062	0.062	0.000	0.000	0.000	0.000
178	A	188	SER	0	0.011	0.007	15.398	0.082	0.082	0.000	0.000	0.000	0.000
179	A	189	GLY	0	-0.014	-0.003	17.200	0.053	0.053	0.000	0.000	0.000	0.000
180	A	190	MET	0	-0.039	-0.028	14.542	0.039	0.039	0.000	0.000	0.000	0.000
181	A	191	GLN	0	-0.064	-0.030	17.133	0.014	0.014	0.000	0.000	0.000	0.000
182	A	192	SER	0	0.022	0.012	20.201	0.044	0.044	0.000	0.000	0.000	0.000
183	A	193	LEU	0	-0.052	-0.027	17.812	0.031	0.031	0.000	0.000	0.000	0.000
184	A	194	TYR	0	-0.109	-0.053	19.818	0.030	0.030	0.000	0.000	0.000	0.000
185	A	195	ASP	-1	-0.852	-0.921	21.577	-0.273	-0.273	0.000	0.000	0.000	0.000
186	A	196	GLY	0	-0.044	-0.010	24.522	0.025	0.025	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.005	-0.026	25.302	0.004	0.004	0.000	0.000	0.000	0.000
188	A	198	SER	0	-0.048	-0.021	28.494	0.008	0.008	0.000	0.000	0.000	0.000
189	A	199	SER	0	0.012	0.006	29.963	0.009	0.009	0.000	0.000	0.000	0.000
190	A	200	LEU	0	0.022	0.018	27.988	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	201	GLY	0	-0.026	-0.016	30.964	0.010	0.010	0.000	0.000	0.000	0.000
192	A	202	GLU	-1	-0.933	-0.956	33.571	-0.118	-0.118	0.000	0.000	0.000	0.000
193	A	203	PRO	0	-0.093	-0.042	35.368	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ILE)