FMO DATABASE

FMODB ID: 6N75Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2553886.598834
FMO2-HF: Nuclear repulsion	2467380.969124
FMO2-HF: Total energy	-86505.629711
FMO2-MP2: Total energy	-86755.949367

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.
-10.314	-2.222	7.356	-4.013	-11.435	-0.011

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 : 0.025 / q_NPA : -0.006

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	-0.886	-0.931	3.639	-2.271	-0.200	-0.009	-0.805	-1.257	0.001
4	A	47	SER	0	-0.035	-0.031	3.468	-0.167	0.461	0.012	-0.221	-0.419	0.000
5	A	48	PRO	0	0.023	-0.005	4.739	-0.514	-0.417	-0.001	-0.008	-0.088	0.000
6	A	49	LEU	0	0.015	0.019	6.840	0.111	0.111	0.000	0.000	0.000	0.000
7	A	50	LEU	0	0.016	0.006	2.366	-1.726	-0.327	2.778	-1.498	-2.679	-0.003
8	A	51	LEU	0	0.001	0.004	2.636	-1.654	-0.162	1.546	-0.927	-2.110	-0.008
9	A	52	ALA	0	0.001	-0.007	3.389	0.749	0.448	0.034	0.440	-0.173	0.000
10	A	53	ALA	0	-0.005	-0.001	5.171	0.221	0.221	0.000	0.000	0.000	0.000
11	A	54	LYS	1	0.850	0.924	2.323	-1.566	-0.609	1.454	-0.442	-1.969	0.001
12	A	55	GLU	-1	-0.912	-0.946	4.791	0.387	0.441	-0.001	-0.006	-0.047	0.000
13	A	56	ASN	0	0.004	-0.013	7.578	0.019	0.019	0.000	0.000	0.000	0.000
14	A	57	ASP	-1	-0.811	-0.888	9.607	-0.260	-0.260	0.000	0.000	0.000	0.000
15	A	58	VAL	0	0.051	0.008	11.434	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	59	GLN	0	0.024	0.028	13.917	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	60	ALA	0	-0.032	-0.003	10.789	0.014	0.014	0.000	0.000	0.000	0.000
18	A	61	LEU	0	0.043	0.016	8.269	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	62	SER	0	0.001	-0.012	11.781	0.016	0.016	0.000	0.000	0.000	0.000
20	A	63	LYS	1	0.769	0.869	14.997	0.271	0.271	0.000	0.000	0.000	0.000
21	A	64	LEU	0	0.006	-0.009	9.530	0.027	0.027	0.000	0.000	0.000	0.000
22	A	65	LEU	0	0.036	0.014	12.375	0.004	0.004	0.000	0.000	0.000	0.000
23	A	66	LYS	1	0.851	0.948	14.975	0.278	0.278	0.000	0.000	0.000	0.000
24	A	67	PHE	0	-0.067	-0.045	15.728	0.049	0.049	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.912	-0.937	17.668	-0.226	-0.226	0.000	0.000	0.000	0.000
26	A	69	GLY	0	-0.005	0.003	16.449	0.011	0.011	0.000	0.000	0.000	0.000
27	A	70	CYS	0	-0.092	-0.042	11.223	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	71	GLU	-1	-0.842	-0.920	11.958	-0.452	-0.452	0.000	0.000	0.000	0.000
29	A	72	VAL	0	0.039	0.019	11.006	-0.153	-0.153	0.000	0.000	0.000	0.000
30	A	73	HIS	0	-0.045	-0.034	11.512	-0.096	-0.096	0.000	0.000	0.000	0.000
31	A	74	GLN	0	-0.069	-0.013	6.984	-0.250	-0.250	0.000	0.000	0.000	0.000
32	A	75	ARG	1	0.787	0.861	7.193	0.474	0.474	0.000	0.000	0.000	0.000
33	A	76	GLY	0	-0.008	0.008	4.219	-0.357	-0.227	-0.001	-0.029	-0.100	0.000
34	A	77	ALA	0	-0.028	-0.020	4.438	0.373	0.427	-0.001	-0.006	-0.047	0.000
35	A	78	MET	0	-0.046	-0.021	6.438	0.245	0.245	0.000	0.000	0.000	0.000
36	A	79	GLY	0	0.052	0.034	8.337	0.086	0.086	0.000	0.000	0.000	0.000
37	A	80	GLU	-1	-0.838	-0.914	4.196	-1.672	-1.365	0.000	-0.046	-0.261	0.000
38	A	81	THR	0	0.081	0.011	6.547	-0.243	-0.243	0.000	0.000	0.000	0.000
39	A	82	ALA	0	0.060	0.010	6.404	-0.152	-0.152	0.000	0.000	0.000	0.000
40	A	83	LEU	0	0.017	0.020	7.453	0.029	0.029	0.000	0.000	0.000	0.000
41	A	84	HIS	0	-0.004	0.034	7.925	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.018	-0.004	2.518	-0.845	-0.252	1.478	-0.297	-1.774	-0.002
43	A	86	ALA	0	-0.006	-0.005	5.808	0.202	0.202	0.000	0.000	0.000	0.000
44	A	87	ALA	0	0.003	-0.010	8.490	0.119	0.119	0.000	0.000	0.000	0.000
45	A	88	LEU	0	-0.020	-0.011	4.874	0.075	0.075	0.000	0.000	0.000	0.000
46	A	89	TYR	0	-0.048	-0.039	3.118	-0.485	0.126	0.067	-0.168	-0.511	0.000
47	A	90	ASP	-1	-0.814	-0.880	8.189	-0.111	-0.111	0.000	0.000	0.000	0.000
48	A	91	ASN	0	-0.064	-0.019	7.904	0.109	0.109	0.000	0.000	0.000	0.000
49	A	92	LEU	0	0.002	-0.006	11.523	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	93	GLU	-1	-0.861	-0.926	14.838	-0.215	-0.215	0.000	0.000	0.000	0.000
51	A	94	ALA	0	0.015	0.001	9.981	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	95	ALA	0	0.021	0.003	12.138	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	96	MET	0	-0.022	-0.011	13.129	0.009	0.009	0.000	0.000	0.000	0.000
54	A	97	VAL	0	-0.022	-0.009	13.693	0.008	0.008	0.000	0.000	0.000	0.000
55	A	98	LEU	0	-0.012	-0.015	9.166	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	99	MET	0	-0.020	-0.010	13.790	0.026	0.026	0.000	0.000	0.000	0.000
57	A	100	GLU	-1	-0.887	-0.914	16.935	-0.185	-0.185	0.000	0.000	0.000	0.000
58	A	101	ALA	0	-0.066	-0.033	15.717	0.017	0.017	0.000	0.000	0.000	0.000
59	A	102	ALA	0	0.013	0.010	15.123	0.005	0.005	0.000	0.000	0.000	0.000
60	A	103	PRO	0	0.017	0.017	16.705	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	104	GLU	-1	-0.804	-0.904	17.349	-0.338	-0.338	0.000	0.000	0.000	0.000
62	A	105	LEU	0	-0.003	-0.013	11.938	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	106	VAL	0	-0.059	-0.029	14.856	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	107	PHE	0	-0.089	-0.041	17.205	0.022	0.022	0.000	0.000	0.000	0.000
65	A	108	GLU	-1	-0.850	-0.896	13.834	-0.347	-0.347	0.000	0.000	0.000	0.000
66	A	109	PRO	0	-0.051	-0.009	14.587	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	110	MET	0	-0.020	0.013	8.161	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	111	THR	0	0.008	-0.015	12.287	0.042	0.042	0.000	0.000	0.000	0.000
69	A	112	SER	0	-0.023	-0.008	11.117	0.063	0.063	0.000	0.000	0.000	0.000
70	A	113	GLU	-1	-0.850	-0.915	13.485	0.001	0.001	0.000	0.000	0.000	0.000
71	A	114	LEU	0	0.013	0.014	12.262	0.003	0.003	0.000	0.000	0.000	0.000
72	A	115	TYR	0	-0.007	-0.023	9.936	0.001	0.001	0.000	0.000	0.000	0.000
73	A	116	GLU	-1	-0.846	-0.881	13.569	-0.148	-0.148	0.000	0.000	0.000	0.000
74	A	117	GLY	0	0.033	0.012	16.216	0.020	0.020	0.000	0.000	0.000	0.000
75	A	118	GLN	0	-0.072	-0.059	10.706	0.035	0.035	0.000	0.000	0.000	0.000
76	A	119	THR	0	0.022	-0.008	13.491	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	120	ALA	0	0.060	0.014	12.804	0.003	0.003	0.000	0.000	0.000	0.000
78	A	121	LEU	0	0.017	0.014	13.804	0.021	0.021	0.000	0.000	0.000	0.000
79	A	122	HIS	0	0.001	0.015	15.352	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	123	ILE	0	0.014	0.016	9.429	0.022	0.022	0.000	0.000	0.000	0.000
81	A	124	ALA	0	0.023	0.013	13.475	0.028	0.028	0.000	0.000	0.000	0.000
82	A	125	VAL	0	-0.054	-0.028	15.634	0.026	0.026	0.000	0.000	0.000	0.000
83	A	126	ILE	0	-0.042	-0.019	14.369	0.021	0.021	0.000	0.000	0.000	0.000
84	A	127	ASN	0	-0.063	-0.041	11.526	0.043	0.043	0.000	0.000	0.000	0.000
85	A	128	GLN	0	-0.022	-0.006	15.858	0.011	0.011	0.000	0.000	0.000	0.000
86	A	129	ASN	0	0.018	0.014	15.994	0.008	0.008	0.000	0.000	0.000	0.000
87	A	130	VAL	0	0.033	-0.007	18.401	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	131	ASN	0	-0.019	-0.008	20.466	0.002	0.002	0.000	0.000	0.000	0.000
89	A	132	LEU	0	0.035	0.027	13.660	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	133	VAL	0	0.016	0.004	18.143	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	134	ARG	1	0.814	0.896	20.214	0.097	0.097	0.000	0.000	0.000	0.000
92	A	135	ALA	0	-0.017	-0.007	19.540	0.002	0.002	0.000	0.000	0.000	0.000
93	A	136	LEU	0	0.015	-0.002	15.902	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	137	LEU	0	-0.030	-0.014	20.179	0.002	0.002	0.000	0.000	0.000	0.000
95	A	138	ALA	0	-0.021	-0.003	23.700	0.006	0.006	0.000	0.000	0.000	0.000
96	A	139	ARG	1	0.763	0.863	20.192	0.232	0.232	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.004	0.003	23.357	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	141	ALA	0	-0.007	0.001	20.258	0.001	0.001	0.000	0.000	0.000	0.000
99	A	142	SER	0	0.007	-0.004	21.675	0.021	0.021	0.000	0.000	0.000	0.000
100	A	143	VAL	0	0.044	0.014	22.327	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	144	SER	0	-0.042	-0.015	24.655	0.009	0.009	0.000	0.000	0.000	0.000
102	A	145	ALA	0	-0.014	0.002	20.010	0.004	0.004	0.000	0.000	0.000	0.000
103	A	146	ARG	1	0.831	0.877	21.582	0.085	0.085	0.000	0.000	0.000	0.000
104	A	147	ALA	0	-0.001	0.003	17.420	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	148	THR	0	-0.040	-0.062	18.936	0.013	0.013	0.000	0.000	0.000	0.000
106	A	149	GLY	0	0.010	0.022	16.677	0.015	0.015	0.000	0.000	0.000	0.000
107	A	150	SER	0	-0.022	-0.062	17.736	0.010	0.010	0.000	0.000	0.000	0.000
108	A	151	VAL	0	-0.039	-0.008	13.937	0.017	0.017	0.000	0.000	0.000	0.000
109	A	152	PHE	0	-0.001	0.002	13.994	0.007	0.007	0.000	0.000	0.000	0.000
110	A	153	HIS	0	-0.052	-0.009	19.203	0.017	0.017	0.000	0.000	0.000	0.000
111	A	154	TYR	0	-0.037	-0.031	22.547	0.009	0.009	0.000	0.000	0.000	0.000
112	A	155	ARG	1	0.904	0.935	23.246	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	156	PRO	0	-0.003	0.004	24.652	0.001	0.001	0.000	0.000	0.000	0.000
114	A	157	HIS	0	-0.002	-0.011	22.003	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	158	ASN	0	-0.054	-0.023	19.771	0.023	0.023	0.000	0.000	0.000	0.000
116	A	159	LEU	0	-0.014	-0.015	17.822	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	160	ILE	0	-0.043	-0.005	18.220	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	161	TYR	0	-0.014	-0.041	21.571	0.002	0.002	0.000	0.000	0.000	0.000
119	A	162	TYR	0	0.052	0.009	18.736	0.003	0.003	0.000	0.000	0.000	0.000
120	A	163	GLY	0	0.012	0.007	22.963	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	164	GLU	-1	-0.731	-0.824	21.502	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	165	HIS	0	0.020	0.013	21.293	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	166	PRO	0	0.038	0.021	20.271	0.009	0.009	0.000	0.000	0.000	0.000
124	A	167	LEU	0	0.043	0.024	21.744	0.007	0.007	0.000	0.000	0.000	0.000
125	A	168	SER	0	-0.019	-0.012	24.153	0.006	0.006	0.000	0.000	0.000	0.000
126	A	169	PHE	0	0.023	0.011	16.550	0.009	0.009	0.000	0.000	0.000	0.000
127	A	170	ALA	0	0.028	0.013	21.859	0.009	0.009	0.000	0.000	0.000	0.000
128	A	171	ALA	0	-0.013	-0.015	23.406	0.008	0.008	0.000	0.000	0.000	0.000
129	A	172	CYS	0	-0.082	-0.038	23.324	0.009	0.009	0.000	0.000	0.000	0.000
130	A	173	VAL	0	-0.036	-0.006	19.767	0.010	0.010	0.000	0.000	0.000	0.000
131	A	174	GLY	0	-0.017	-0.011	23.222	0.003	0.003	0.000	0.000	0.000	0.000
132	A	175	SER	0	0.004	-0.001	23.638	0.000	0.000	0.000	0.000	0.000	0.000
133	A	176	GLU	-1	-0.801	-0.894	25.760	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	177	GLU	-1	-0.849	-0.905	26.798	-0.078	-0.078	0.000	0.000	0.000	0.000
135	A	178	ILE	0	0.044	0.027	21.060	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	179	VAL	0	0.001	-0.013	25.213	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	180	ARG	1	0.807	0.901	27.583	0.046	0.046	0.000	0.000	0.000	0.000
138	A	181	LEU	0	0.060	0.028	24.865	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	182	LEU	0	-0.012	0.002	22.748	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	183	ILE	0	-0.020	-0.008	26.864	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	184	GLU	-1	-0.948	-0.983	30.523	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	185	HIS	0	-0.079	-0.039	27.375	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	186	GLY	0	-0.002	0.001	29.113	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	187	ALA	0	-0.055	-0.032	27.307	0.001	0.001	0.000	0.000	0.000	0.000
145	A	188	ASP	-1	-0.838	-0.920	29.114	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	189	ILE	0	-0.005	-0.014	30.605	0.000	0.000	0.000	0.000	0.000	0.000
147	A	190	ARG	1	0.776	0.846	32.429	0.044	0.044	0.000	0.000	0.000	0.000
148	A	191	ALA	0	0.038	0.045	29.305	0.003	0.003	0.000	0.000	0.000	0.000
149	A	192	GLN	0	-0.075	-0.060	30.654	0.003	0.003	0.000	0.000	0.000	0.000
150	A	193	ASP	-1	-0.713	-0.812	26.212	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	194	SER	0	-0.023	-0.048	25.893	0.003	0.003	0.000	0.000	0.000	0.000
152	A	195	LEU	0	-0.090	-0.033	27.810	0.006	0.006	0.000	0.000	0.000	0.000
153	A	196	GLY	0	0.038	0.020	30.560	0.004	0.004	0.000	0.000	0.000	0.000
154	A	197	ASN	0	-0.049	-0.029	29.546	0.004	0.004	0.000	0.000	0.000	0.000
155	A	198	THR	0	0.071	0.005	30.091	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	199	VAL	0	0.055	0.019	28.129	0.004	0.004	0.000	0.000	0.000	0.000
157	A	200	LEU	0	0.006	0.005	30.013	0.004	0.004	0.000	0.000	0.000	0.000
158	A	201	HIS	0	-0.039	0.000	32.100	0.002	0.002	0.000	0.000	0.000	0.000
159	A	202	ILE	0	0.034	0.026	25.967	0.005	0.005	0.000	0.000	0.000	0.000
160	A	203	LEU	0	0.018	0.020	28.732	0.005	0.005	0.000	0.000	0.000	0.000
161	A	204	ILE	0	-0.143	-0.049	30.451	0.004	0.004	0.000	0.000	0.000	0.000
162	A	205	LEU	0	0.021	0.012	28.783	0.004	0.004	0.000	0.000	0.000	0.000
163	A	206	GLN	0	-0.012	0.000	25.203	0.007	0.007	0.000	0.000	0.000	0.000
164	A	207	PRO	0	0.032	-0.002	26.194	0.000	0.000	0.000	0.000	0.000	0.000
165	A	208	ASN	0	-0.016	-0.009	28.270	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	209	LYS	1	0.929	0.952	30.084	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	210	THR	0	-0.035	0.004	33.213	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	211	PHE	0	0.070	0.037	25.982	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	212	ALA	0	0.035	0.030	30.594	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	213	CYS	0	-0.021	-0.020	31.776	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	214	GLN	0	-0.062	-0.032	33.963	0.001	0.001	0.000	0.000	0.000	0.000
172	A	215	MET	0	0.032	0.036	28.010	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	216	TYR	0	-0.060	-0.059	32.490	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	217	ASN	0	-0.006	-0.019	34.469	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	218	LEU	0	0.013	0.022	31.996	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	219	LEU	0	0.020	0.017	30.139	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	220	LEU	0	-0.007	-0.013	34.311	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	221	SER	0	-0.104	-0.055	37.065	0.000	0.000	0.000	0.000	0.000	0.000
179	A	222	TYR	0	0.043	0.012	34.188	0.000	0.000	0.000	0.000	0.000	0.000
180	A	223	ASP	-1	-0.803	-0.866	37.854	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	224	GLY	0	-0.010	-0.020	39.468	0.000	0.000	0.000	0.000	0.000	0.000
182	A	225	GLY	0	-0.043	-0.026	42.623	0.003	0.003	0.000	0.000	0.000	0.000
183	A	226	ASP	-1	-0.888	-0.923	42.637	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	227	HIS	0	-0.056	-0.021	44.784	0.002	0.002	0.000	0.000	0.000	0.000
185	A	228	LEU	0	-0.008	-0.023	44.943	0.002	0.002	0.000	0.000	0.000	0.000
186	A	229	LYS	1	0.841	0.923	41.892	0.027	0.027	0.000	0.000	0.000	0.000
187	A	230	SER	0	0.061	0.024	41.468	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	231	LEU	0	0.046	0.019	34.314	0.002	0.002	0.000	0.000	0.000	0.000
189	A	232	GLU	-1	-0.727	-0.852	38.639	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	233	LEU	0	-0.057	-0.028	40.284	0.003	0.003	0.000	0.000	0.000	0.000
191	A	234	VAL	0	-0.015	0.005	36.829	0.001	0.001	0.000	0.000	0.000	0.000
192	A	235	PRO	0	-0.045	-0.023	38.509	0.001	0.001	0.000	0.000	0.000	0.000
193	A	236	ASN	0	0.037	0.014	33.918	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	237	ASN	0	0.024	-0.007	32.862	0.001	0.001	0.000	0.000	0.000	0.000
195	A	238	GLN	0	-0.047	-0.003	35.158	0.002	0.002	0.000	0.000	0.000	0.000
196	A	239	GLY	0	0.001	0.002	37.535	0.002	0.002	0.000	0.000	0.000	0.000
197	A	240	LEU	0	-0.059	-0.035	37.337	0.001	0.001	0.000	0.000	0.000	0.000
198	A	241	THR	0	0.032	0.033	38.035	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	242	PRO	0	0.057	0.032	36.023	0.003	0.003	0.000	0.000	0.000	0.000
200	A	243	PHE	0	0.033	0.010	37.568	0.003	0.003	0.000	0.000	0.000	0.000
201	A	244	LYS	1	0.934	0.969	40.833	0.005	0.005	0.000	0.000	0.000	0.000
202	A	245	LEU	0	0.028	0.013	33.235	0.002	0.002	0.000	0.000	0.000	0.000
203	A	246	ALA	0	0.018	0.003	37.429	0.003	0.003	0.000	0.000	0.000	0.000
204	A	247	GLY	0	-0.026	-0.015	38.362	0.002	0.002	0.000	0.000	0.000	0.000
205	A	248	VAL	0	-0.078	-0.040	37.970	0.002	0.002	0.000	0.000	0.000	0.000
206	A	249	GLU	-1	-0.825	-0.900	33.234	0.007	0.007	0.000	0.000	0.000	0.000
207	A	250	GLY	0	-0.001	0.011	36.263	0.002	0.002	0.000	0.000	0.000	0.000
208	A	251	ASN	0	-0.021	-0.012	34.381	0.003	0.003	0.000	0.000	0.000	0.000
209	A	252	ILE	0	0.033	-0.009	37.543	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	253	VAL	0	0.008	0.019	37.574	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	254	MET	0	0.048	0.029	35.514	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	255	PHE	0	-0.010	0.002	38.918	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	256	GLN	0	-0.037	-0.033	41.758	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	257	HIS	0	-0.010	-0.007	39.205	0.001	0.001	0.000	0.000	0.000	0.000
215	A	258	LEU	0	0.019	0.011	38.624	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	259	MET	0	-0.100	-0.035	43.130	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	260	GLN	0	0.041	-0.004	46.328	0.000	0.000	0.000	0.000	0.000	0.000
218	A	261	LYS	1	0.843	0.942	40.375	0.019	0.019	0.000	0.000	0.000	0.000
219	A	262	ARG	1	0.910	0.959	46.371	0.008	0.008	0.000	0.000	0.000	0.000
220	A	263	LYS	1	0.850	0.937	48.318	0.006	0.006	0.000	0.000	0.000	0.000
221	A	264	HIS	0	-0.032	-0.011	49.274	0.000	0.000	0.000	0.000	0.000	0.000
222	A	265	ILE	0	-0.014	0.009	47.241	-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)