FMO DATABASE

FMODB ID: 2G2MR

Calculation Name: 6SPD-D-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6SPD

Chain ID: D

ChEMBL ID:

UniProt ID: A0A2V3

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1867246.442126
FMO2-HF: Nuclear repulsion	1789808.172651
FMO2-HF: Total energy	-77438.269475
FMO2-MP2: Total energy	-77664.556663

3D Structure Molmil

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:3:ILE)

Summations of interaction energy for fragment #1(A:3: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.
-6.842	0.3	11.344	-5.202	-13.283	-0.038

Interaction energy analysis for fragmet #1(A:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.933

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	5	VAL	0	0.032	0.028	2.660	-5.035	-1.322	0.701	-2.133	-2.281	-0.018
33	A	35	VAL	0	0.016	0.015	4.309	-0.916	-0.819	-0.001	-0.008	-0.087	0.000
47	A	49	VAL	0	0.045	0.044	2.269	1.319	0.969	1.972	-0.347	-1.275	-0.002
49	A	51	VAL	0	0.018	0.004	2.787	-1.182	-0.695	0.140	-0.121	-0.506	-0.001
81	A	83	PHE	0	-0.074	-0.044	2.412	-3.559	-2.745	3.412	-0.945	-3.281	-0.004
82	A	84	ARG	1	0.982	0.990	4.352	26.546	26.728	-0.001	-0.018	-0.163	0.000
83	A	85	LEU	0	-0.053	-0.025	2.983	-12.254	-10.908	0.161	-0.341	-1.166	-0.003
84	A	86	GLY	0	0.004	0.007	4.924	5.860	5.873	-0.001	-0.004	-0.008	0.000
86	A	88	GLU	-1	-0.857	-0.940	4.174	-46.499	-46.266	-0.001	-0.021	-0.212	0.000
88	A	90	TYR	0	0.022	0.019	2.129	-4.734	-4.862	2.833	-0.789	-1.915	-0.006
94	A	96	ILE	0	0.008	0.010	2.332	-0.882	-1.031	1.743	-0.253	-1.341	-0.002
98	A	100	LEU	0	-0.024	0.001	2.732	-1.745	-1.194	0.386	-0.150	-0.787	-0.002
203	A	205	PRO	0	0.071	0.034	3.803	5.315	5.648	0.000	-0.072	-0.261	0.000
4	A	6	VAL	0	-0.038	-0.015	5.516	1.892	1.892	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.048	0.022	8.412	0.692	0.692	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.872	0.932	11.672	15.314	15.314	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.925	0.983	15.382	14.812	14.812	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.016	0.002	17.976	0.961	0.961	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.010	-0.017	20.757	0.791	0.791	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.087	-0.032	21.939	-0.522	-0.522	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.005	0.004	23.682	0.432	0.432	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.950	0.975	25.563	9.642	9.642	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.001	0.014	23.198	0.284	0.284	0.000	0.000	0.000	0.000
14	A	16	PHE	0	-0.007	-0.016	27.205	0.075	0.075	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.010	0.016	28.243	-0.427	-0.427	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.965	-0.996	29.495	-9.418	-9.418	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.864	-0.926	32.325	-9.232	-9.232	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.051	0.033	33.093	0.309	0.309	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.059	-0.020	29.543	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.062	-0.041	29.856	-0.138	-0.138	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.010	0.003	23.185	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.048	-0.019	25.161	0.045	0.045	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.050	0.010	19.978	-0.549	-0.549	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.052	-0.041	18.540	0.811	0.811	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.002	0.002	18.414	-0.686	-0.686	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.047	-0.029	12.976	0.368	0.368	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.814	-0.900	15.315	-15.585	-15.585	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.002	-0.014	9.752	-0.954	-0.954	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.756	-0.855	12.870	-17.151	-17.151	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.026	0.006	10.670	-1.824	-1.824	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.021	-0.001	6.436	-1.610	-1.610	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.870	0.932	7.634	17.914	17.914	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.059	-0.030	6.794	1.901	1.901	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.024	-0.006	8.352	1.436	1.436	0.000	0.000	0.000	0.000
36	A	38	PHE	0	0.021	0.018	6.383	-2.343	-2.343	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.818	0.912	8.657	23.544	23.544	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.018	-0.028	10.348	-2.235	-2.235	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.986	-1.000	12.921	-17.518	-17.518	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.862	-0.912	14.983	-15.160	-15.160	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.039	-0.028	16.359	0.741	0.741	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.879	-0.921	13.962	-18.124	-18.124	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.012	0.011	15.977	-0.200	-0.200	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.197	-0.126	10.190	-0.452	-0.452	0.000	0.000	0.000	0.000
45	A	47	ARG	1	1.007	1.018	8.426	26.262	26.262	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.052	-0.047	6.351	-2.954	-2.954	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.009	0.001	5.580	-0.164	-0.164	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.021	-0.017	6.030	1.615	1.615	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.007	0.021	9.501	-0.669	-0.669	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.017	-0.018	12.085	0.745	0.745	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.936	-0.963	15.478	-13.732	-13.732	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.919	0.970	18.933	13.537	13.537	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.992	0.992	20.593	10.459	10.459	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.115	0.056	23.770	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.065	-0.049	24.610	0.426	0.426	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.884	0.939	23.963	10.257	10.257	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.039	0.047	19.805	-0.223	-0.223	0.000	0.000	0.000	0.000
60	A	62	THR	0	0.047	0.013	22.479	0.331	0.331	0.000	0.000	0.000	0.000
61	A	63	LYS	1	1.009	0.983	22.944	9.104	9.104	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.028	0.027	22.492	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	65	GLN	0	0.003	0.002	16.829	-0.647	-0.647	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.011	-0.008	18.678	-0.429	-0.429	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.019	0.012	20.354	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.022	-0.004	12.939	0.669	0.669	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.030	-0.038	13.062	-0.407	-0.407	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.023	0.022	16.552	0.124	0.124	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.862	0.943	16.096	13.315	13.315	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.111	0.063	13.193	0.028	0.028	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.039	-0.013	15.278	0.323	0.323	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.000	-0.010	11.767	0.098	0.098	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.006	-0.008	14.232	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.001	0.015	14.201	-0.160	-0.160	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.027	-0.028	14.860	1.040	1.040	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.762	0.882	15.101	17.337	17.337	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.030	0.014	13.899	-0.703	-0.703	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.005	0.001	10.155	-0.223	-0.223	0.000	0.000	0.000	0.000
79	A	81	TRP	0	-0.022	-0.004	8.085	0.726	0.726	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.760	-0.861	6.903	-24.726	-24.726	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.957	-0.993	6.793	-24.154	-24.154	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.104	-0.042	7.210	4.898	4.898	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.006	0.007	7.065	1.077	1.077	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.039	-0.031	10.382	0.804	0.804	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.000	-0.008	10.327	0.197	0.197	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.858	-0.913	7.417	-23.113	-23.113	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.033	-0.045	7.636	-0.967	-0.967	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.023	-0.039	6.155	0.917	0.917	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.009	-0.020	7.289	-3.057	-3.057	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.843	-0.908	9.118	-23.329	-23.329	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.070	-0.032	6.190	-1.777	-1.777	0.000	0.000	0.000	0.000
100	A	102	GLN	0	0.018	0.001	9.274	2.223	2.223	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.024	0.010	12.964	-0.407	-0.407	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.015	0.009	15.635	-0.209	-0.209	0.000	0.000	0.000	0.000
103	A	105	GLN	0	-0.044	-0.023	9.441	-1.147	-1.147	0.000	0.000	0.000	0.000
104	A	106	MET	0	0.063	0.040	12.066	-0.274	-0.274	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.000	0.000	8.880	-3.156	-3.156	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.827	-0.905	9.222	-24.365	-24.365	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.018	-0.017	9.958	-2.211	-2.211	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.055	-0.039	10.532	1.549	1.549	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.048	0.028	12.922	-0.794	-0.794	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.866	-0.933	15.642	-16.611	-16.611	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.018	-0.034	18.954	0.129	0.129	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.930	0.980	22.299	11.893	11.893	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.060	0.042	25.542	0.162	0.162	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.811	0.886	27.620	11.525	11.525	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.058	0.030	31.346	0.008	0.008	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.069	0.032	33.309	-0.194	-0.194	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.015	0.008	33.780	0.191	0.191	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.092	0.027	35.665	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	THR	0	0.032	0.002	37.210	-0.183	-0.183	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.004	0.013	37.126	-0.245	-0.245	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.969	0.972	33.862	8.937	8.937	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.850	0.940	30.639	9.570	9.570	0.000	0.000	0.000	0.000
123	A	125	TRP	0	-0.020	-0.030	30.361	-0.309	-0.309	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.003	0.015	34.368	0.226	0.226	0.000	0.000	0.000	0.000
125	A	127	PHE	0	-0.021	-0.009	36.269	0.119	0.119	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.968	0.977	39.314	7.554	7.554	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.010	0.004	42.448	0.030	0.030	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.023	-0.011	45.529	0.010	0.010	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.832	-0.895	49.361	-6.210	-6.210	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.042	-0.035	49.831	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.029	0.016	53.678	0.043	0.043	0.000	0.000	0.000	0.000
132	A	134	HIS	0	0.014	-0.007	56.424	0.024	0.024	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.064	0.044	59.254	0.022	0.022	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.057	-0.018	54.491	0.010	0.010	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.068	0.031	56.417	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.042	0.008	53.374	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.054	-0.024	50.899	-0.106	-0.106	0.000	0.000	0.000	0.000
138	A	140	HIS	1	0.866	0.930	50.372	6.049	6.049	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.959	0.976	41.936	7.257	7.257	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.009	0.022	44.742	-0.173	-0.173	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.036	-0.027	42.509	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.050	0.029	44.413	0.140	0.140	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.030	0.023	47.137	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.049	-0.039	43.104	-0.204	-0.204	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.035	-0.006	44.100	-0.203	-0.203	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.023	-0.010	44.826	0.078	0.078	0.000	0.000	0.000	0.000
147	A	149	CYS	-1	-0.706	-0.797	49.296	-5.906	-5.906	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.061	-0.103	51.353	-0.119	-0.119	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.042	-0.008	50.648	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	152	PRO	0	-0.062	-0.014	46.621	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.051	0.030	47.988	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.886	0.946	41.701	7.302	7.302	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.005	-0.010	41.187	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.054	0.024	39.940	-0.153	-0.153	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.964	0.978	34.453	8.645	8.645	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.045	0.022	33.490	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.911	0.982	34.371	7.694	7.694	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.937	0.976	32.743	9.295	9.295	0.000	0.000	0.000	0.000
159	A	161	MET	0	0.038	0.026	36.112	0.312	0.312	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.015	-0.012	36.092	-0.161	-0.161	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.007	0.000	35.225	0.082	0.082	0.000	0.000	0.000	0.000
162	A	164	HIS	0	-0.014	-0.023	28.470	-0.516	-0.516	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.025	-0.009	29.176	-0.135	-0.135	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.074	0.043	25.732	0.067	0.067	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.046	-0.019	24.031	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.929	-0.961	20.684	-14.644	-14.644	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.974	0.999	11.594	21.753	21.753	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.013	0.008	17.862	-0.236	-0.236	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.021	-0.033	13.341	-1.115	-1.115	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.038	-0.010	15.247	1.173	1.173	0.000	0.000	0.000	0.000
171	A	173	GLN	0	0.000	-0.009	12.764	-1.300	-1.300	0.000	0.000	0.000	0.000
172	A	174	SER	0	-0.013	-0.003	13.060	1.678	1.678	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.034	-0.008	14.121	1.494	1.494	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.809	-0.915	14.401	-17.092	-17.092	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.029	-0.006	10.924	0.596	0.596	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.009	-0.001	15.536	0.490	0.490	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.905	0.943	17.045	14.666	14.666	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.028	0.017	12.023	-0.720	-0.720	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.875	-0.934	14.780	-14.558	-14.558	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.061	0.017	14.751	-0.236	-0.236	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.940	-0.968	15.690	-13.108	-13.108	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.892	0.935	18.318	12.985	12.985	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.008	0.010	13.890	-0.897	-0.897	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.025	-0.012	15.069	-0.078	-0.078	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.016	0.015	9.569	-0.619	-0.619	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.048	-0.018	14.241	0.936	0.936	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.046	0.020	13.898	-0.332	-0.332	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.904	0.961	16.770	15.187	15.187	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.004	0.009	19.525	-0.284	-0.284	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.036	-0.017	21.093	0.132	0.132	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.068	0.032	16.178	-0.665	-0.665	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.027	-0.003	16.955	1.117	1.117	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.030	0.018	18.726	-0.446	-0.446	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.054	-0.054	21.084	0.602	0.602	0.000	0.000	0.000	0.000
195	A	197	THR	0	0.003	0.003	21.100	-0.531	-0.531	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.006	-0.008	20.931	0.524	0.524	0.000	0.000	0.000	0.000
197	A	199	GLY	0	-0.044	-0.010	19.098	0.003	0.003	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.824	-0.905	14.006	-17.540	-17.540	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.042	-0.031	11.991	0.533	0.533	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.028	-0.002	6.913	-1.076	-1.076	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.011	0.011	8.135	1.832	1.832	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.959	0.966	5.004	36.870	36.870	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.040	-0.017	6.271	-2.053	-2.053	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.049	-0.028	8.632	-0.658	-0.658	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.810	0.921	9.503	19.502	19.502	0.000	0.000	0.000	0.000
207	A	209	ALA	-1	-0.857	-0.916	11.312	-19.721	-19.721	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ILE)