FMO DATABASE

FMODB ID: 2JRGR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2547780.441963
FMO2-HF: Nuclear repulsion	2461275.205594
FMO2-HF: Total energy	-86505.236369
FMO2-MP2: Total energy	-86755.618998

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.
-11.386	-3.283	10.524	-5.525	-13.104	-0.017

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 : 0.012 / 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	46	GLU	-1	-0.864	-0.927	3.331	-2.784	-0.264	-0.003	-1.091	-1.426	0.001
4	A	47	SER	0	-0.065	-0.052	3.021	-0.681	0.457	0.091	-0.445	-0.784	0.000
5	A	48	PRO	0	0.045	0.001	4.056	-0.767	-0.553	0.001	-0.055	-0.160	0.000
6	A	49	LEU	0	0.029	0.020	6.536	0.091	0.091	0.000	0.000	0.000	0.000
7	A	50	LEU	0	0.004	0.006	2.133	-1.771	-0.525	4.566	-2.545	-3.268	-0.004
8	A	51	LEU	0	-0.006	-0.001	2.443	-2.075	-0.581	2.885	-1.582	-2.797	-0.010
9	A	52	ALA	0	0.008	-0.001	3.244	1.591	0.507	0.063	1.228	-0.206	-0.001
10	A	53	ALA	0	0.002	0.005	5.192	0.252	0.252	0.000	0.000	0.000	0.000
11	A	54	LYS	1	0.852	0.935	2.450	-1.237	-0.346	1.244	-0.393	-1.743	0.000
12	A	55	GLU	-1	-0.922	-0.966	5.000	0.196	0.233	-0.001	-0.004	-0.032	0.000
13	A	56	ASN	0	-0.002	-0.005	7.542	0.032	0.032	0.000	0.000	0.000	0.000
14	A	57	ASP	-1	-0.839	-0.909	9.235	-0.281	-0.281	0.000	0.000	0.000	0.000
15	A	58	VAL	0	0.070	0.016	11.048	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	59	GLN	0	-0.041	-0.019	13.563	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	60	ALA	0	-0.017	-0.005	10.644	0.005	0.005	0.000	0.000	0.000	0.000
18	A	61	LEU	0	0.049	0.019	8.204	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	62	SER	0	-0.019	-0.019	11.588	0.017	0.017	0.000	0.000	0.000	0.000
20	A	63	LYS	1	0.843	0.920	14.938	0.284	0.284	0.000	0.000	0.000	0.000
21	A	64	LEU	0	-0.015	-0.009	9.453	0.022	0.022	0.000	0.000	0.000	0.000
22	A	65	LEU	0	0.005	-0.008	12.438	0.011	0.011	0.000	0.000	0.000	0.000
23	A	66	LYS	1	0.913	0.971	14.999	0.267	0.267	0.000	0.000	0.000	0.000
24	A	67	PHE	0	-0.111	-0.051	14.904	0.040	0.040	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.875	-0.914	16.966	-0.219	-0.219	0.000	0.000	0.000	0.000
26	A	69	GLY	0	-0.026	-0.010	15.737	0.029	0.029	0.000	0.000	0.000	0.000
27	A	70	CYS	0	-0.076	-0.040	10.397	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	71	GLU	-1	-0.858	-0.912	11.533	-0.387	-0.387	0.000	0.000	0.000	0.000
29	A	72	VAL	0	0.017	-0.008	10.606	-0.162	-0.162	0.000	0.000	0.000	0.000
30	A	73	HIS	0	-0.010	-0.024	11.242	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	74	GLN	0	-0.070	-0.001	6.801	-0.231	-0.231	0.000	0.000	0.000	0.000
32	A	75	ARG	1	0.808	0.876	7.437	0.408	0.408	0.000	0.000	0.000	0.000
33	A	76	GLY	0	-0.013	0.002	4.056	-0.321	-0.180	0.000	-0.036	-0.105	0.000
34	A	77	ALA	0	0.000	-0.010	4.510	0.387	0.443	-0.001	-0.006	-0.049	0.000
35	A	78	MET	0	-0.065	-0.026	6.383	0.144	0.144	0.000	0.000	0.000	0.000
36	A	79	GLY	0	0.042	0.029	8.060	0.032	0.032	0.000	0.000	0.000	0.000
37	A	80	GLU	-1	-0.850	-0.922	3.870	-2.086	-1.585	0.006	-0.149	-0.358	-0.001
38	A	81	THR	0	0.083	0.012	6.595	-0.248	-0.248	0.000	0.000	0.000	0.000
39	A	82	ALA	0	0.061	0.007	6.024	-0.162	-0.162	0.000	0.000	0.000	0.000
40	A	83	LEU	0	0.029	0.027	7.072	0.040	0.040	0.000	0.000	0.000	0.000
41	A	84	HIS	0	0.000	0.031	7.781	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.022	-0.001	2.546	-0.724	-0.257	1.644	-0.327	-1.784	-0.002
43	A	86	ALA	0	0.006	-0.010	5.794	0.196	0.196	0.000	0.000	0.000	0.000
44	A	87	ALA	0	0.002	-0.006	8.519	0.124	0.124	0.000	0.000	0.000	0.000
45	A	88	LEU	0	-0.028	-0.013	5.169	0.075	0.075	0.000	0.000	0.000	0.000
46	A	89	TYR	0	-0.039	-0.035	3.305	-0.366	0.116	0.029	-0.120	-0.392	0.000
47	A	90	ASP	-1	-0.844	-0.889	8.408	-0.130	-0.130	0.000	0.000	0.000	0.000
48	A	91	ASN	0	-0.059	-0.026	8.190	0.108	0.108	0.000	0.000	0.000	0.000
49	A	92	LEU	0	0.020	0.003	11.772	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	93	GLU	-1	-0.870	-0.936	14.700	-0.240	-0.240	0.000	0.000	0.000	0.000
51	A	94	ALA	0	0.019	0.005	9.827	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	95	ALA	0	0.024	0.008	11.965	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	96	MET	0	-0.028	-0.010	13.147	0.011	0.011	0.000	0.000	0.000	0.000
54	A	97	VAL	0	-0.019	-0.008	13.659	0.013	0.013	0.000	0.000	0.000	0.000
55	A	98	LEU	0	-0.005	-0.006	9.056	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	99	MET	0	-0.023	-0.015	13.701	0.028	0.028	0.000	0.000	0.000	0.000
57	A	100	GLU	-1	-0.883	-0.917	16.773	-0.193	-0.193	0.000	0.000	0.000	0.000
58	A	101	ALA	0	-0.062	-0.022	15.759	0.019	0.019	0.000	0.000	0.000	0.000
59	A	102	ALA	0	0.005	0.004	15.116	0.011	0.011	0.000	0.000	0.000	0.000
60	A	103	PRO	0	0.022	0.023	16.450	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	104	GLU	-1	-0.826	-0.914	17.052	-0.348	-0.348	0.000	0.000	0.000	0.000
62	A	105	LEU	0	-0.012	-0.015	11.591	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	106	VAL	0	-0.066	-0.029	14.653	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	107	PHE	0	-0.086	-0.044	16.818	0.017	0.017	0.000	0.000	0.000	0.000
65	A	108	GLU	-1	-0.863	-0.902	13.695	-0.322	-0.322	0.000	0.000	0.000	0.000
66	A	109	PRO	0	-0.043	-0.006	14.298	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	110	MET	0	-0.025	0.005	7.599	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	111	THR	0	0.023	-0.001	12.066	0.043	0.043	0.000	0.000	0.000	0.000
69	A	112	SER	0	-0.038	-0.019	10.707	0.071	0.071	0.000	0.000	0.000	0.000
70	A	113	GLU	-1	-0.843	-0.919	13.239	0.028	0.028	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.007	0.005	12.009	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	115	TYR	0	0.000	-0.022	9.700	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	116	GLU	-1	-0.836	-0.876	13.245	-0.125	-0.125	0.000	0.000	0.000	0.000
74	A	117	GLY	0	0.036	0.012	15.779	0.018	0.018	0.000	0.000	0.000	0.000
75	A	118	GLN	0	-0.077	-0.053	10.788	0.026	0.026	0.000	0.000	0.000	0.000
76	A	119	THR	0	0.035	-0.011	13.507	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	120	ALA	0	0.061	0.015	12.655	0.007	0.007	0.000	0.000	0.000	0.000
78	A	121	LEU	0	0.013	0.009	13.629	0.022	0.022	0.000	0.000	0.000	0.000
79	A	122	HIS	0	0.017	0.025	15.329	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	123	ILE	0	0.003	0.011	9.431	0.018	0.018	0.000	0.000	0.000	0.000
81	A	124	ALA	0	0.028	0.015	13.533	0.026	0.026	0.000	0.000	0.000	0.000
82	A	125	VAL	0	-0.044	-0.020	15.669	0.027	0.027	0.000	0.000	0.000	0.000
83	A	126	ILE	0	-0.046	-0.023	14.682	0.022	0.022	0.000	0.000	0.000	0.000
84	A	127	ASN	0	-0.049	-0.027	11.677	0.045	0.045	0.000	0.000	0.000	0.000
85	A	128	GLN	0	-0.056	-0.026	16.168	0.009	0.009	0.000	0.000	0.000	0.000
86	A	129	ASN	0	-0.006	0.000	15.867	0.008	0.008	0.000	0.000	0.000	0.000
87	A	130	VAL	0	0.020	-0.002	18.477	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	131	ASN	0	-0.024	-0.018	20.174	0.003	0.003	0.000	0.000	0.000	0.000
89	A	132	LEU	0	0.018	0.018	13.683	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	133	VAL	0	0.027	0.005	18.202	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	134	ARG	1	0.843	0.915	20.231	0.106	0.106	0.000	0.000	0.000	0.000
92	A	135	ALA	0	-0.016	-0.002	19.373	0.002	0.002	0.000	0.000	0.000	0.000
93	A	136	LEU	0	0.025	0.004	15.792	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	137	LEU	0	-0.035	-0.016	20.070	0.003	0.003	0.000	0.000	0.000	0.000
95	A	138	ALA	0	-0.021	-0.004	23.480	0.007	0.007	0.000	0.000	0.000	0.000
96	A	139	ARG	1	0.767	0.858	19.989	0.239	0.239	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.005	0.009	23.200	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	141	ALA	0	-0.010	0.000	19.976	0.001	0.001	0.000	0.000	0.000	0.000
99	A	142	SER	0	-0.005	-0.001	21.476	0.022	0.022	0.000	0.000	0.000	0.000
100	A	143	VAL	0	0.050	0.013	22.016	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	144	SER	0	-0.040	-0.025	24.379	0.008	0.008	0.000	0.000	0.000	0.000
102	A	145	ALA	0	-0.026	0.005	19.835	0.006	0.006	0.000	0.000	0.000	0.000
103	A	146	ARG	1	0.843	0.884	21.579	0.078	0.078	0.000	0.000	0.000	0.000
104	A	147	ALA	0	-0.023	-0.007	17.187	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	148	THR	0	-0.024	-0.052	18.686	0.013	0.013	0.000	0.000	0.000	0.000
106	A	149	GLY	0	0.023	0.031	16.469	0.016	0.016	0.000	0.000	0.000	0.000
107	A	150	SER	0	0.008	-0.043	17.468	0.007	0.007	0.000	0.000	0.000	0.000
108	A	151	VAL	0	-0.059	-0.011	13.773	0.013	0.013	0.000	0.000	0.000	0.000
109	A	152	PHE	0	-0.013	-0.009	13.885	0.001	0.001	0.000	0.000	0.000	0.000
110	A	153	HIS	0	-0.065	-0.011	19.027	0.015	0.015	0.000	0.000	0.000	0.000
111	A	154	TYR	0	0.004	0.014	22.262	0.008	0.008	0.000	0.000	0.000	0.000
112	A	155	ARG	1	0.898	0.920	23.279	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	156	PRO	0	-0.011	0.005	24.864	0.001	0.001	0.000	0.000	0.000	0.000
114	A	157	HIS	0	0.001	-0.012	22.221	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	158	ASN	0	-0.054	-0.025	19.824	0.024	0.024	0.000	0.000	0.000	0.000
116	A	159	LEU	0	-0.003	0.000	17.735	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	160	ILE	0	-0.027	-0.003	18.223	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	161	TYR	0	-0.018	-0.051	21.350	0.003	0.003	0.000	0.000	0.000	0.000
119	A	162	TYR	0	0.053	0.009	18.879	0.002	0.002	0.000	0.000	0.000	0.000
120	A	163	GLY	0	0.018	0.013	22.849	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	164	GLU	-1	-0.723	-0.823	21.380	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	165	HIS	0	0.043	0.029	21.130	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	166	PRO	0	0.062	0.034	20.269	0.009	0.009	0.000	0.000	0.000	0.000
124	A	167	LEU	0	0.040	0.021	21.851	0.005	0.005	0.000	0.000	0.000	0.000
125	A	168	SER	0	-0.016	-0.006	24.145	0.006	0.006	0.000	0.000	0.000	0.000
126	A	169	PHE	0	0.021	0.006	16.453	0.007	0.007	0.000	0.000	0.000	0.000
127	A	170	ALA	0	0.033	0.021	21.857	0.007	0.007	0.000	0.000	0.000	0.000
128	A	171	ALA	0	-0.026	-0.028	23.550	0.007	0.007	0.000	0.000	0.000	0.000
129	A	172	CYS	0	-0.082	-0.038	23.189	0.009	0.009	0.000	0.000	0.000	0.000
130	A	173	VAL	0	-0.025	-0.001	19.706	0.009	0.009	0.000	0.000	0.000	0.000
131	A	174	GLY	0	-0.023	-0.005	23.121	0.004	0.004	0.000	0.000	0.000	0.000
132	A	175	SER	0	0.018	0.012	23.914	0.000	0.000	0.000	0.000	0.000	0.000
133	A	176	GLU	-1	-0.798	-0.895	26.007	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	177	GLU	-1	-0.845	-0.914	26.831	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	178	ILE	0	0.052	0.027	21.247	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	179	VAL	0	0.011	-0.007	25.411	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	180	ARG	1	0.813	0.896	27.701	0.051	0.051	0.000	0.000	0.000	0.000
138	A	181	LEU	0	0.039	0.031	24.802	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	182	LEU	0	-0.002	0.003	22.773	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	183	ILE	0	-0.024	-0.015	26.909	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	184	GLU	-1	-0.947	-0.975	30.548	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	185	HIS	0	-0.097	-0.051	27.322	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.008	0.007	28.855	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	187	ALA	0	-0.061	-0.027	27.313	0.001	0.001	0.000	0.000	0.000	0.000
145	A	188	ASP	-1	-0.831	-0.910	29.049	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	189	ILE	0	-0.006	-0.023	30.559	0.001	0.001	0.000	0.000	0.000	0.000
147	A	190	ARG	1	0.790	0.868	32.330	0.044	0.044	0.000	0.000	0.000	0.000
148	A	191	ALA	0	0.012	0.028	28.909	0.003	0.003	0.000	0.000	0.000	0.000
149	A	192	GLN	0	-0.071	-0.057	30.488	0.002	0.002	0.000	0.000	0.000	0.000
150	A	193	ASP	-1	-0.761	-0.834	26.143	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	194	SER	0	-0.014	-0.047	25.784	0.003	0.003	0.000	0.000	0.000	0.000
152	A	195	LEU	0	-0.090	-0.037	28.103	0.006	0.006	0.000	0.000	0.000	0.000
153	A	196	GLY	0	0.040	0.023	30.632	0.004	0.004	0.000	0.000	0.000	0.000
154	A	197	ASN	0	-0.051	-0.025	29.427	0.003	0.003	0.000	0.000	0.000	0.000
155	A	198	THR	0	0.078	0.028	30.235	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	199	VAL	0	0.074	0.016	28.240	0.003	0.003	0.000	0.000	0.000	0.000
157	A	200	LEU	0	0.003	0.009	30.104	0.003	0.003	0.000	0.000	0.000	0.000
158	A	201	HIS	0	-0.022	-0.005	32.016	0.001	0.001	0.000	0.000	0.000	0.000
159	A	202	ILE	0	0.018	0.020	25.984	0.004	0.004	0.000	0.000	0.000	0.000
160	A	203	LEU	0	0.014	0.010	28.886	0.004	0.004	0.000	0.000	0.000	0.000
161	A	204	ILE	0	-0.129	-0.040	30.460	0.004	0.004	0.000	0.000	0.000	0.000
162	A	205	LEU	0	0.006	0.011	29.038	0.004	0.004	0.000	0.000	0.000	0.000
163	A	206	GLN	0	-0.031	-0.007	25.438	0.006	0.006	0.000	0.000	0.000	0.000
164	A	207	PRO	0	0.031	-0.004	26.469	0.000	0.000	0.000	0.000	0.000	0.000
165	A	208	ASN	0	-0.034	-0.015	28.445	0.000	0.000	0.000	0.000	0.000	0.000
166	A	209	LYS	1	0.937	0.958	30.309	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	210	THR	0	-0.026	0.002	33.378	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	211	PHE	0	0.072	0.034	26.400	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	212	ALA	0	0.037	0.033	30.995	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	213	CYS	0	-0.016	-0.021	32.102	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	214	GLN	0	-0.061	-0.037	34.196	0.001	0.001	0.000	0.000	0.000	0.000
172	A	215	MET	0	0.032	0.039	28.099	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	216	TYR	0	-0.052	-0.054	32.679	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	217	ASN	0	-0.018	-0.024	34.778	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	218	LEU	0	0.024	0.030	31.754	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	219	LEU	0	0.022	0.011	30.219	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	220	LEU	0	-0.011	-0.010	34.376	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	221	SER	0	-0.127	-0.064	37.094	0.000	0.000	0.000	0.000	0.000	0.000
179	A	222	TYR	0	0.032	0.000	34.172	0.000	0.000	0.000	0.000	0.000	0.000
180	A	223	ASP	-1	-0.863	-0.915	37.738	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	224	GLY	0	0.004	0.002	39.409	0.000	0.000	0.000	0.000	0.000	0.000
182	A	225	GLY	0	-0.052	-0.032	42.817	0.002	0.002	0.000	0.000	0.000	0.000
183	A	226	ASP	-1	-0.867	-0.927	41.995	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	227	HIS	0	-0.058	-0.025	44.858	0.002	0.002	0.000	0.000	0.000	0.000
185	A	228	LEU	0	-0.025	-0.031	44.905	0.002	0.002	0.000	0.000	0.000	0.000
186	A	229	LYS	1	0.871	0.959	41.833	0.025	0.025	0.000	0.000	0.000	0.000
187	A	230	SER	0	0.132	0.075	42.149	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	231	LEU	0	0.058	0.023	34.470	0.002	0.002	0.000	0.000	0.000	0.000
189	A	232	GLU	-1	-0.806	-0.902	38.562	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	233	LEU	0	-0.066	-0.043	40.280	0.002	0.002	0.000	0.000	0.000	0.000
191	A	234	VAL	0	-0.054	-0.028	36.881	0.002	0.002	0.000	0.000	0.000	0.000
192	A	235	PRO	0	-0.053	-0.020	38.228	0.000	0.000	0.000	0.000	0.000	0.000
193	A	236	ASN	0	0.039	0.017	33.875	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	237	ASN	0	0.027	-0.006	32.874	0.000	0.000	0.000	0.000	0.000	0.000
195	A	238	GLN	0	-0.054	-0.010	35.001	0.002	0.002	0.000	0.000	0.000	0.000
196	A	239	GLY	0	-0.013	-0.002	37.803	0.002	0.002	0.000	0.000	0.000	0.000
197	A	240	LEU	0	-0.059	-0.027	37.353	0.001	0.001	0.000	0.000	0.000	0.000
198	A	241	THR	0	0.027	0.022	38.217	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	242	PRO	0	0.092	0.043	36.175	0.003	0.003	0.000	0.000	0.000	0.000
200	A	243	PHE	0	0.021	0.003	37.779	0.002	0.002	0.000	0.000	0.000	0.000
201	A	244	LYS	1	0.935	0.969	41.020	0.004	0.004	0.000	0.000	0.000	0.000
202	A	245	LEU	0	0.028	0.018	33.398	0.002	0.002	0.000	0.000	0.000	0.000
203	A	246	ALA	0	0.034	0.009	37.403	0.002	0.002	0.000	0.000	0.000	0.000
204	A	247	GLY	0	-0.042	-0.025	38.364	0.002	0.002	0.000	0.000	0.000	0.000
205	A	248	VAL	0	-0.079	-0.050	38.076	0.002	0.002	0.000	0.000	0.000	0.000
206	A	249	GLU	-1	-0.850	-0.930	33.852	0.008	0.008	0.000	0.000	0.000	0.000
207	A	250	GLY	0	-0.010	0.019	36.767	0.002	0.002	0.000	0.000	0.000	0.000
208	A	251	ASN	0	-0.034	-0.032	34.258	0.002	0.002	0.000	0.000	0.000	0.000
209	A	252	ILE	0	0.041	0.003	37.538	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	253	VAL	0	0.008	0.010	37.544	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	254	MET	0	0.054	0.031	35.426	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	255	PHE	0	-0.001	0.004	38.820	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	256	GLN	0	-0.046	-0.039	41.716	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	257	HIS	0	-0.007	0.000	39.181	0.001	0.001	0.000	0.000	0.000	0.000
215	A	258	LEU	0	0.016	0.007	38.431	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	259	MET	0	-0.104	-0.035	42.923	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	260	GLN	0	0.027	-0.017	46.284	0.000	0.000	0.000	0.000	0.000	0.000
218	A	261	LYS	1	0.906	0.990	40.720	0.020	0.020	0.000	0.000	0.000	0.000
219	A	262	ARG	1	0.935	0.968	46.403	0.008	0.008	0.000	0.000	0.000	0.000
220	A	263	LYS	1	0.865	0.945	48.137	0.006	0.006	0.000	0.000	0.000	0.000
221	A	264	HIS	0	-0.022	0.000	49.285	0.000	0.000	0.000	0.000	0.000	0.000
222	A	265	ILE	0	-0.022	0.007	47.025	0.000	0.000	0.000	0.000	0.000	0.000

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