FMO DATABASE

FMODB ID: NLK6Q

Calculation Name: 3S6D-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3S6D

Chain ID: A

ChEMBL ID:

UniProt ID: P0CL22

Base Structure: X-ray

Registration Date: 2025-10-05

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3854119.334928
FMO2-HF: Nuclear repulsion	3747194.963716
FMO2-HF: Total energy	-106924.371212
FMO2-MP2: Total energy	-107238.169641

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:8:PRO)

Summations of interaction energy for fragment #1(A:8:PRO)

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.
-183.141	-178.321	0.078	-2.1	-2.799	-0.011

Interaction energy analysis for fragmet #1(A:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.894

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	10	PHE	0	0.042	0.037	3.571	5.659	9.194	-0.014	-1.608	-1.913	-0.007
4	A	11	PRO	0	0.034	0.014	3.216	-11.495	-10.401	0.092	-0.465	-0.721	-0.004
5	A	12	PRO	0	-0.017	-0.005	3.923	0.959	1.150	0.000	-0.027	-0.165	0.000
6	A	13	LEU	0	0.018	0.013	6.003	2.805	2.805	0.000	0.000	0.000	0.000
7	A	14	PRO	0	0.015	0.019	9.773	0.441	0.441	0.000	0.000	0.000	0.000
8	A	15	LYS	1	0.938	0.976	12.655	14.999	14.999	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.016	-0.003	15.697	0.937	0.937	0.000	0.000	0.000	0.000
10	A	17	LEU	0	0.010	0.004	13.496	-0.487	-0.487	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.007	-0.002	17.551	0.885	0.885	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.010	-0.002	17.698	-0.496	-0.496	0.000	0.000	0.000	0.000
13	A	20	ILE	0	0.025	0.009	21.255	0.686	0.686	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.009	-0.027	23.554	-0.170	-0.170	0.000	0.000	0.000	0.000
15	A	22	LEU	0	-0.014	-0.004	25.043	0.393	0.393	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.797	0.890	27.530	10.301	10.301	0.000	0.000	0.000	0.000
17	A	24	MET	0	0.021	0.010	29.248	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	25	TYR	-1	-0.842	-0.929	31.364	-8.886	-8.886	0.000	0.000	0.000	0.000
19	A	26	PHE	0	-0.029	-0.029	30.744	0.283	0.283	0.000	0.000	0.000	0.000
20	A	27	THR	0	0.016	0.015	33.061	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	28	PRO	0	0.066	0.011	31.469	-0.163	-0.163	0.000	0.000	0.000	0.000
22	A	29	SER	0	0.006	0.009	31.516	-0.243	-0.243	0.000	0.000	0.000	0.000
23	A	30	ARG	1	0.935	0.983	32.655	8.747	8.747	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.002	-0.010	27.095	-0.186	-0.186	0.000	0.000	0.000	0.000
25	A	32	ILE	0	-0.014	-0.005	27.846	-0.371	-0.371	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.875	-0.944	29.019	-9.237	-9.237	0.000	0.000	0.000	0.000
27	A	34	TYR	0	-0.057	-0.037	26.140	-0.228	-0.228	0.000	0.000	0.000	0.000
28	A	35	ILE	0	0.017	0.002	21.584	-0.196	-0.196	0.000	0.000	0.000	0.000
29	A	36	GLN	0	0.009	-0.002	25.357	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	37	GLY	0	-0.006	-0.006	27.602	0.012	0.012	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.019	-0.020	23.210	0.041	0.041	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.011	0.003	20.789	-0.286	-0.286	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.781	-0.833	24.322	-10.085	-10.085	0.000	0.000	0.000	0.000
34	A	41	PRO	0	0.039	0.009	25.769	0.129	0.129	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.766	0.845	27.662	9.495	9.495	0.000	0.000	0.000	0.000
36	A	43	ASN	0	-0.053	-0.041	28.938	0.596	0.596	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.848	-0.893	27.766	-10.644	-10.644	0.000	0.000	0.000	0.000
38	A	45	ILE	0	-0.002	0.019	23.680	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	46	ILE	0	0.027	0.024	19.734	-0.395	-0.395	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.773	0.855	21.544	11.616	11.616	0.000	0.000	0.000	0.000
41	A	48	GLN	0	0.039	0.008	17.275	-1.183	-1.183	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.908	-0.956	18.692	-12.822	-12.822	0.000	0.000	0.000	0.000
43	A	50	ASN	0	0.001	-0.027	19.420	-0.201	-0.201	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.947	0.989	14.080	17.958	17.958	0.000	0.000	0.000	0.000
45	A	52	SER	0	-0.001	0.005	13.059	-0.887	-0.887	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.838	0.920	13.988	12.838	12.838	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.004	-0.005	16.680	0.287	0.287	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.012	0.014	12.340	-0.288	-0.288	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.030	0.016	16.408	0.428	0.428	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.009	0.003	16.512	-0.924	-0.924	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.009	0.013	18.275	0.788	0.788	0.000	0.000	0.000	0.000
52	A	59	ILE	0	-0.007	-0.007	19.326	-0.629	-0.629	0.000	0.000	0.000	0.000
53	A	60	PRO	0	0.016	0.015	21.841	0.620	0.620	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.776	-0.870	24.511	-10.926	-10.926	0.000	0.000	0.000	0.000
55	A	62	PHE	0	0.006	-0.016	23.059	-0.199	-0.199	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.063	-0.024	26.031	-0.142	-0.142	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.019	-0.051	26.904	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	65	ILE	0	0.030	0.029	20.502	-0.218	-0.218	0.000	0.000	0.000	0.000
59	A	66	TYR	0	0.072	0.027	22.139	-0.430	-0.430	0.000	0.000	0.000	0.000
60	A	67	PRO	0	-0.022	-0.011	23.312	-0.230	-0.230	0.000	0.000	0.000	0.000
61	A	68	CYS	0	-0.034	-0.015	22.114	0.134	0.134	0.000	0.000	0.000	0.000
62	A	69	SER	0	0.006	-0.019	18.424	-0.352	-0.352	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.929	-0.958	20.170	-13.630	-13.630	0.000	0.000	0.000	0.000
64	A	71	ALA	0	-0.020	-0.011	22.921	0.029	0.029	0.000	0.000	0.000	0.000
65	A	72	ILE	0	-0.021	-0.010	16.975	0.161	0.161	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.904	0.958	17.677	15.326	15.326	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.938	-0.957	19.914	-11.478	-11.478	0.000	0.000	0.000	0.000
68	A	75	PHE	0	-0.044	-0.020	20.194	0.140	0.140	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.874	-0.974	15.435	-18.385	-18.385	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.039	-0.021	19.597	0.029	0.029	0.000	0.000	0.000	0.000
71	A	78	ASN	0	-0.090	-0.034	21.812	0.633	0.633	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.070	-0.042	20.115	0.316	0.316	0.000	0.000	0.000	0.000
73	A	80	ALA	0	0.005	0.024	19.043	-0.334	-0.334	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.023	0.004	15.883	-0.686	-0.686	0.000	0.000	0.000	0.000
75	A	82	PRO	0	-0.045	-0.027	14.231	-1.174	-1.174	0.000	0.000	0.000	0.000
76	A	83	GLN	0	-0.022	-0.014	13.711	-0.860	-0.860	0.000	0.000	0.000	0.000
77	A	84	ASP	-1	-0.931	-0.963	14.092	-18.149	-18.149	0.000	0.000	0.000	0.000
78	A	85	ALA	0	-0.039	-0.034	8.537	-1.179	-1.179	0.000	0.000	0.000	0.000
79	A	86	ASP	-1	-0.890	-0.935	7.187	-29.628	-29.628	0.000	0.000	0.000	0.000
80	A	87	THR	0	-0.115	-0.055	5.767	-3.739	-3.739	0.000	0.000	0.000	0.000
81	A	88	PRO	0	-0.074	-0.030	7.489	-0.183	-0.183	0.000	0.000	0.000	0.000
82	A	89	PRO	0	0.084	0.041	10.000	1.728	1.728	0.000	0.000	0.000	0.000
83	A	90	PRO	0	-0.057	-0.014	13.161	0.040	0.040	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.017	-0.019	15.973	0.877	0.877	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.025	-0.003	11.484	-0.804	-0.804	0.000	0.000	0.000	0.000
86	A	93	LEU	0	0.028	0.021	15.372	1.197	1.197	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.019	-0.015	15.878	-1.278	-1.278	0.000	0.000	0.000	0.000
88	A	95	ALA	0	0.000	-0.008	18.158	0.652	0.652	0.000	0.000	0.000	0.000
89	A	96	GLN	0	-0.038	-0.036	20.732	-0.097	-0.097	0.000	0.000	0.000	0.000
90	A	97	ASP	-1	-0.814	-0.886	22.860	-11.932	-11.932	0.000	0.000	0.000	0.000
91	A	98	CYS	0	-0.059	-0.028	20.074	-0.668	-0.668	0.000	0.000	0.000	0.000
92	A	99	PHE	0	-0.010	0.006	22.381	0.307	0.307	0.000	0.000	0.000	0.000
93	A	100	TRP	0	-0.010	-0.018	21.742	-0.503	-0.503	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.820	-0.889	21.981	-13.281	-13.281	0.000	0.000	0.000	0.000
95	A	102	SER	0	-0.006	-0.001	19.959	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	103	LEU	0	0.009	0.001	21.165	0.080	0.080	0.000	0.000	0.000	0.000
97	A	104	GLY	0	0.035	0.016	24.499	0.108	0.108	0.000	0.000	0.000	0.000
98	A	105	PRO	0	-0.057	-0.013	28.182	0.070	0.070	0.000	0.000	0.000	0.000
99	A	106	TYR	0	-0.047	-0.046	26.354	0.525	0.525	0.000	0.000	0.000	0.000
100	A	107	THR	0	-0.002	-0.016	30.323	-0.228	-0.228	0.000	0.000	0.000	0.000
101	A	108	GLY	0	-0.005	0.003	31.638	0.203	0.203	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.921	-0.949	27.269	-11.214	-11.214	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.010	-0.005	22.551	-0.083	-0.083	0.000	0.000	0.000	0.000
104	A	111	SER	0	0.000	-0.021	21.564	-0.599	-0.599	0.000	0.000	0.000	0.000
105	A	112	PRO	0	0.047	0.009	17.157	-0.176	-0.176	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.004	0.000	16.963	-0.977	-0.977	0.000	0.000	0.000	0.000
107	A	114	CYS	0	0.012	0.001	17.541	-0.326	-0.326	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.007	0.009	17.655	0.060	0.060	0.000	0.000	0.000	0.000
109	A	116	ARG	1	0.853	0.934	9.676	25.312	25.312	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.884	-0.945	14.533	-18.153	-18.153	0.000	0.000	0.000	0.000
111	A	118	MET	0	-0.067	-0.025	16.973	0.412	0.412	0.000	0.000	0.000	0.000
112	A	119	ASN	0	-0.013	0.003	14.039	1.276	1.276	0.000	0.000	0.000	0.000
113	A	120	VAL	0	0.008	0.026	14.330	-0.528	-0.528	0.000	0.000	0.000	0.000
114	A	121	SER	0	-0.008	-0.020	10.926	-2.143	-2.143	0.000	0.000	0.000	0.000
115	A	122	ILE	0	-0.070	-0.013	12.013	-1.425	-1.425	0.000	0.000	0.000	0.000
116	A	123	VAL	0	0.024	0.005	14.664	0.889	0.889	0.000	0.000	0.000	0.000
117	A	124	GLU	-1	-0.830	-0.890	17.778	-12.885	-12.885	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.001	-0.004	18.784	0.362	0.362	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.047	0.012	22.177	0.043	0.043	0.000	0.000	0.000	0.000
120	A	127	HIS	0	0.060	0.032	25.456	0.419	0.419	0.000	0.000	0.000	0.000
121	A	128	ALA	0	0.005	0.001	26.822	0.275	0.275	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.823	-0.912	30.214	-9.494	-9.494	0.000	0.000	0.000	0.000
123	A	130	ARG	1	0.890	0.937	26.647	11.314	11.314	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.787	0.869	25.742	11.547	11.547	0.000	0.000	0.000	0.000
125	A	132	ALA	0	-0.038	-0.013	31.498	0.243	0.243	0.000	0.000	0.000	0.000
126	A	133	ILE	0	-0.047	-0.018	34.226	0.277	0.277	0.000	0.000	0.000	0.000
127	A	134	PHE	0	-0.024	-0.022	31.802	0.181	0.181	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.002	0.020	34.294	0.001	0.001	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.860	-0.909	27.008	-11.573	-11.573	0.000	0.000	0.000	0.000
130	A	137	THR	0	0.021	-0.012	29.905	-0.146	-0.146	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.765	-0.877	26.395	-11.433	-11.433	0.000	0.000	0.000	0.000
132	A	139	GLN	0	0.001	0.001	25.210	-0.762	-0.762	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.014	0.013	26.219	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	141	VAL	0	0.055	0.032	22.540	-0.474	-0.474	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.012	0.012	20.919	-0.680	-0.680	0.000	0.000	0.000	0.000
136	A	143	ARG	1	0.910	0.944	20.019	11.040	11.040	0.000	0.000	0.000	0.000
137	A	144	LYS	1	0.797	0.875	20.450	11.676	11.676	0.000	0.000	0.000	0.000
138	A	145	ALA	0	0.029	0.012	17.269	-0.712	-0.712	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.007	-0.004	15.883	-1.303	-1.303	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.046	0.030	15.644	-1.106	-1.106	0.000	0.000	0.000	0.000
141	A	148	ALA	0	0.006	-0.008	15.659	-0.651	-0.651	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.005	0.001	11.807	-1.634	-1.634	0.000	0.000	0.000	0.000
143	A	150	ASP	-1	-0.933	-0.966	11.162	-22.558	-22.558	0.000	0.000	0.000	0.000
144	A	151	GLN	0	-0.069	-0.031	12.448	-1.541	-1.541	0.000	0.000	0.000	0.000
145	A	152	GLY	0	0.008	0.008	9.374	-0.671	-0.671	0.000	0.000	0.000	0.000
146	A	153	LEU	0	-0.061	-0.018	9.737	-1.098	-1.098	0.000	0.000	0.000	0.000
147	A	154	ILE	0	-0.004	-0.012	8.289	-0.233	-0.233	0.000	0.000	0.000	0.000
148	A	155	PRO	0	-0.003	-0.003	11.851	1.642	1.642	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.007	-0.002	15.184	-0.390	-0.390	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.013	0.008	17.612	0.818	0.818	0.000	0.000	0.000	0.000
151	A	158	CYS	0	-0.027	0.004	20.427	0.127	0.127	0.000	0.000	0.000	0.000
152	A	159	ILE	0	-0.028	-0.016	23.037	0.153	0.153	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.046	0.002	25.832	0.036	0.036	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.788	-0.859	29.224	-9.497	-9.497	0.000	0.000	0.000	0.000
155	A	162	VAL	0	0.004	-0.018	32.722	0.054	0.054	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.079	-0.059	34.946	0.321	0.321	0.000	0.000	0.000	0.000
157	A	164	THR	0	-0.019	-0.011	37.497	-0.090	-0.090	0.000	0.000	0.000	0.000
158	A	165	LEU	0	-0.066	-0.016	35.814	0.080	0.080	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.022	0.012	40.284	0.180	0.180	0.000	0.000	0.000	0.000
160	A	167	PRO	0	0.001	-0.013	42.330	-0.120	-0.120	0.000	0.000	0.000	0.000
161	A	168	ILE	0	-0.013	0.003	43.156	0.028	0.028	0.000	0.000	0.000	0.000
162	A	169	VAL	0	0.072	0.023	38.602	-0.141	-0.141	0.000	0.000	0.000	0.000
163	A	170	SER	0	0.027	0.011	38.501	-0.159	-0.159	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.929	-0.963	38.115	-7.769	-7.769	0.000	0.000	0.000	0.000
165	A	172	ALA	0	-0.039	-0.009	38.368	-0.173	-0.173	0.000	0.000	0.000	0.000
166	A	173	ILE	0	0.049	0.012	32.866	-0.201	-0.201	0.000	0.000	0.000	0.000
167	A	174	GLY	0	0.019	0.017	33.515	-0.302	-0.302	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.862	0.921	34.095	8.007	8.007	0.000	0.000	0.000	0.000
169	A	176	ALA	0	0.004	0.011	32.273	-0.187	-0.187	0.000	0.000	0.000	0.000
170	A	177	VAL	0	0.034	0.023	28.522	-0.355	-0.355	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.002	0.007	29.326	-0.350	-0.350	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.781	-0.871	30.748	-8.926	-8.926	0.000	0.000	0.000	0.000
173	A	180	CYS	0	-0.015	0.010	26.368	-0.271	-0.271	0.000	0.000	0.000	0.000
174	A	181	GLU	-1	-0.810	-0.887	26.166	-11.354	-11.354	0.000	0.000	0.000	0.000
175	A	182	ALA	0	-0.051	-0.032	26.384	-0.321	-0.321	0.000	0.000	0.000	0.000
176	A	183	GLN	0	0.001	0.009	26.029	-0.403	-0.403	0.000	0.000	0.000	0.000
177	A	184	ILE	0	-0.014	-0.009	21.046	-0.474	-0.474	0.000	0.000	0.000	0.000
178	A	185	ARG	1	0.872	0.931	21.664	11.057	11.057	0.000	0.000	0.000	0.000
179	A	186	PRO	0	0.028	0.016	22.258	-0.459	-0.459	0.000	0.000	0.000	0.000
180	A	187	VAL	0	0.010	-0.005	18.176	-0.465	-0.465	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.041	-0.033	16.833	-0.956	-0.956	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.983	-0.986	17.881	-13.009	-13.009	0.000	0.000	0.000	0.000
183	A	190	ALA	0	-0.028	-0.007	19.165	-0.154	-0.154	0.000	0.000	0.000	0.000
184	A	191	LEU	0	-0.013	0.006	13.678	-0.707	-0.707	0.000	0.000	0.000	0.000
185	A	192	PRO	0	0.008	0.010	10.843	0.128	0.128	0.000	0.000	0.000	0.000
186	A	193	ARG	1	0.825	0.859	11.934	17.870	17.870	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.913	-0.968	6.867	-33.438	-33.438	0.000	0.000	0.000	0.000
188	A	195	ALA	0	0.027	0.027	7.079	-3.958	-3.958	0.000	0.000	0.000	0.000
189	A	196	PRO	0	-0.004	0.004	7.146	2.359	2.359	0.000	0.000	0.000	0.000
190	A	197	VAL	0	-0.024	-0.012	10.013	0.844	0.844	0.000	0.000	0.000	0.000
191	A	198	ILE	0	-0.008	-0.002	12.833	0.198	0.198	0.000	0.000	0.000	0.000
192	A	199	PHE	0	0.012	0.005	15.696	0.455	0.455	0.000	0.000	0.000	0.000
193	A	200	ALA	0	0.013	0.002	19.431	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	201	TYR	0	-0.006	-0.041	22.112	0.409	0.409	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-0.746	-0.884	25.400	-9.637	-9.637	0.000	0.000	0.000	0.000
196	A	203	PRO	0	-0.032	0.006	28.797	0.065	0.065	0.000	0.000	0.000	0.000
197	A	204	VAL	0	0.027	0.008	31.217	0.178	0.178	0.000	0.000	0.000	0.000
198	A	205	TRP	0	-0.019	-0.023	33.420	0.254	0.254	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.008	0.013	35.181	0.260	0.260	0.000	0.000	0.000	0.000
200	A	207	ILE	0	-0.003	-0.021	36.111	-0.091	-0.091	0.000	0.000	0.000	0.000
201	A	208	GLY	0	0.003	0.009	32.760	0.056	0.056	0.000	0.000	0.000	0.000
202	A	209	LYS	1	0.864	0.931	32.139	9.026	9.026	0.000	0.000	0.000	0.000
203	A	210	PRO	0	-0.032	-0.020	34.265	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	211	GLN	0	0.014	0.007	32.808	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	212	PRO	0	-0.054	-0.005	34.604	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	213	ALA	0	0.048	0.024	32.096	0.110	0.110	0.000	0.000	0.000	0.000
207	A	214	ARG	1	0.827	0.891	34.149	8.224	8.224	0.000	0.000	0.000	0.000
208	A	215	VAL	0	0.043	0.017	30.521	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	216	ASP	-1	-0.831	-0.898	31.898	-8.599	-8.599	0.000	0.000	0.000	0.000
210	A	217	HIS	0	-0.053	-0.037	32.675	0.092	0.092	0.000	0.000	0.000	0.000
211	A	218	VAL	0	-0.013	0.000	27.526	-0.176	-0.176	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.071	0.041	28.485	-0.339	-0.339	0.000	0.000	0.000	0.000
213	A	220	ALA	0	-0.043	-0.021	28.980	-0.229	-0.229	0.000	0.000	0.000	0.000
214	A	221	VAL	0	0.000	-0.010	28.429	-0.120	-0.120	0.000	0.000	0.000	0.000
215	A	222	VAL	0	0.014	0.008	23.455	-0.339	-0.339	0.000	0.000	0.000	0.000
216	A	223	SER	0	-0.001	0.007	24.829	-0.572	-0.572	0.000	0.000	0.000	0.000
217	A	224	GLY	0	0.025	0.012	26.270	-0.209	-0.209	0.000	0.000	0.000	0.000
218	A	225	ILE	0	0.001	-0.011	22.249	-0.201	-0.201	0.000	0.000	0.000	0.000
219	A	226	ARG	1	0.806	0.867	19.058	13.709	13.709	0.000	0.000	0.000	0.000
220	A	227	SER	0	0.021	0.001	22.387	-0.268	-0.268	0.000	0.000	0.000	0.000
221	A	228	VAL	0	-0.082	-0.034	23.808	0.133	0.133	0.000	0.000	0.000	0.000
222	A	229	ILE	0	0.025	0.011	18.027	-0.173	-0.173	0.000	0.000	0.000	0.000
223	A	230	GLU	-1	-0.888	-0.937	20.315	-13.795	-13.795	0.000	0.000	0.000	0.000
224	A	231	ARG	1	0.782	0.885	21.435	11.268	11.268	0.000	0.000	0.000	0.000
225	A	232	ILE	0	-0.056	-0.013	20.459	0.261	0.261	0.000	0.000	0.000	0.000
226	A	233	ASP	-1	-0.776	-0.870	16.263	-18.163	-18.163	0.000	0.000	0.000	0.000
227	A	234	ARG	1	0.862	0.928	17.328	12.583	12.583	0.000	0.000	0.000	0.000
228	A	235	HIS	0	-0.027	-0.010	16.176	-0.805	-0.805	0.000	0.000	0.000	0.000
229	A	236	ARG	1	0.831	0.926	11.790	21.093	21.093	0.000	0.000	0.000	0.000
230	A	237	LYS	1	0.917	0.944	8.214	26.241	26.241	0.000	0.000	0.000	0.000
231	A	238	GLY	0	0.020	0.032	8.085	-2.703	-2.703	0.000	0.000	0.000	0.000
232	A	239	GLU	-1	-0.861	-0.911	7.911	-26.797	-26.797	0.000	0.000	0.000	0.000
233	A	240	VAL	0	0.027	0.007	10.562	0.122	0.122	0.000	0.000	0.000	0.000
234	A	241	ARG	1	0.758	0.856	10.717	22.474	22.474	0.000	0.000	0.000	0.000
235	A	242	ILE	0	-0.015	-0.014	15.713	0.202	0.202	0.000	0.000	0.000	0.000
236	A	243	LEU	0	0.010	0.015	17.252	0.291	0.291	0.000	0.000	0.000	0.000
237	A	244	TYR	0	-0.021	-0.007	21.073	0.470	0.470	0.000	0.000	0.000	0.000
238	A	245	GLY	0	0.026	-0.013	24.229	-0.294	-0.294	0.000	0.000	0.000	0.000
239	A	246	GLY	0	-0.020	0.009	25.279	0.184	0.184	0.000	0.000	0.000	0.000
240	A	247	SER	0	-0.071	-0.041	27.873	-0.169	-0.169	0.000	0.000	0.000	0.000
241	A	248	ALA	0	0.075	0.027	27.941	0.371	0.371	0.000	0.000	0.000	0.000
242	A	249	GLY	0	0.023	0.003	29.795	0.054	0.054	0.000	0.000	0.000	0.000
243	A	250	PRO	0	-0.021	-0.021	31.718	-0.147	-0.147	0.000	0.000	0.000	0.000
244	A	251	GLY	0	-0.024	-0.010	32.475	0.282	0.282	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.026	-0.008	30.332	0.075	0.075	0.000	0.000	0.000	0.000
246	A	253	TRP	0	-0.031	-0.010	21.975	-0.079	-0.079	0.000	0.000	0.000	0.000
247	A	254	GLY	0	0.043	0.013	28.832	-0.147	-0.147	0.000	0.000	0.000	0.000
248	A	255	PRO	0	-0.075	-0.042	30.382	0.088	0.088	0.000	0.000	0.000	0.000
249	A	256	GLY	0	-0.019	0.000	33.247	0.191	0.191	0.000	0.000	0.000	0.000
250	A	257	GLY	0	-0.003	0.000	30.796	0.027	0.027	0.000	0.000	0.000	0.000
251	A	258	LEU	0	0.014	0.002	26.719	-0.237	-0.237	0.000	0.000	0.000	0.000
252	A	259	GLY	0	0.033	-0.003	24.901	-0.341	-0.341	0.000	0.000	0.000	0.000
253	A	260	LYS	1	0.844	0.927	24.593	10.569	10.569	0.000	0.000	0.000	0.000
254	A	261	GLU	-1	-0.892	-0.934	25.629	-10.700	-10.700	0.000	0.000	0.000	0.000
255	A	262	VAL	0	-0.044	-0.008	22.394	-0.353	-0.353	0.000	0.000	0.000	0.000
256	A	263	ASP	-1	-0.766	-0.846	17.195	-15.668	-15.668	0.000	0.000	0.000	0.000
257	A	264	GLY	0	0.040	-0.003	18.123	-0.837	-0.837	0.000	0.000	0.000	0.000
258	A	265	MET	0	-0.069	-0.022	20.590	0.607	0.607	0.000	0.000	0.000	0.000
259	A	266	PHE	0	0.052	0.031	21.298	-0.510	-0.510	0.000	0.000	0.000	0.000
260	A	267	LEU	0	-0.032	-0.010	24.490	0.484	0.484	0.000	0.000	0.000	0.000
261	A	268	GLY	0	0.035	0.006	27.091	0.021	0.021	0.000	0.000	0.000	0.000
262	A	269	ARG	0	0.059	0.045	30.639	0.035	0.035	0.000	0.000	0.000	0.000
263	A	270	PHE	0	-0.044	-0.014	29.459	0.176	0.176	0.000	0.000	0.000	0.000
264	A	271	ALA	0	0.009	0.014	28.320	0.088	0.088	0.000	0.000	0.000	0.000
265	A	272	HIS	0	-0.073	-0.039	29.773	-0.449	-0.449	0.000	0.000	0.000	0.000
266	A	273	ASP	-1	-0.855	-0.924	31.907	-8.744	-8.744	0.000	0.000	0.000	0.000
267	A	274	ILE	0	0.013	0.015	28.812	-0.220	-0.220	0.000	0.000	0.000	0.000
268	A	275	GLU	-1	-0.810	-0.900	30.779	-9.194	-9.194	0.000	0.000	0.000	0.000
269	A	276	GLY	0	-0.034	-0.014	32.505	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	277	VAL	0	0.007	-0.001	25.889	-0.131	-0.131	0.000	0.000	0.000	0.000
271	A	278	ARG	1	0.894	0.959	27.956	9.283	9.283	0.000	0.000	0.000	0.000
272	A	279	LYS	1	0.808	0.890	29.320	8.818	8.818	0.000	0.000	0.000	0.000
273	A	280	VAL	0	0.004	0.004	26.603	0.021	0.021	0.000	0.000	0.000	0.000
274	A	281	VAL	0	0.005	0.003	23.837	-0.248	-0.248	0.000	0.000	0.000	0.000
275	A	282	ARG	1	0.775	0.854	25.969	10.769	10.769	0.000	0.000	0.000	0.000
276	A	283	GLU	-1	-0.783	-0.885	28.658	-9.802	-9.802	0.000	0.000	0.000	0.000
277	A	284	VAL	0	-0.014	-0.009	22.498	-0.055	-0.055	0.000	0.000	0.000	0.000
278	A	285	GLU	-1	-0.783	-0.845	24.292	-11.862	-11.862	0.000	0.000	0.000	0.000
279	A	286	GLU	-1	-0.948	-0.964	25.519	-9.954	-9.954	0.000	0.000	0.000	0.000
280	A	287	SER	0	-0.108	-0.062	25.396	0.129	0.129	0.000	0.000	0.000	0.000
281	A	288	LEU	-1	-1.007	-0.992	20.492	-12.639	-12.639	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PRO)