FMO DATABASE

FMODB ID: KKVM3

Calculation Name: 1BKH-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BKH

Chain ID: B

ChEMBL ID:

UniProt ID: Q51958

Base Structure: X-ray

Registration Date: 2025-09-02

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	369
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5955655.546177
FMO2-HF: Nuclear repulsion	5817021.321754
FMO2-HF: Total energy	-138634.224422
FMO2-MP2: Total energy	-139042.89568

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:4:ALA)

Summations of interaction energy for fragment #1(A:4:ALA)

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.
-144.822	-134.357	6.853	-8.129	-9.186	-0.083

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.921

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	6	ILE	0	0.021	0.019	3.799	-0.398	1.106	-0.008	-0.746	-0.749	-0.001
38	A	41	CYS	0	-0.007	0.004	2.913	-2.044	-1.758	0.112	-0.091	-0.307	0.000
39	A	42	SER	0	0.064	0.021	3.225	-2.247	-1.121	0.068	-0.545	-0.648	-0.005
40	A	43	ASP	-1	-0.842	-0.893	2.630	-61.043	-58.670	1.788	-1.795	-2.366	-0.021
41	A	44	GLY	0	0.031	0.020	4.125	4.163	4.185	0.002	-0.017	-0.007	0.000
80	A	83	ALA	0	-0.005	-0.008	4.257	-4.610	-4.522	-0.001	-0.044	-0.043	0.000
81	A	84	ALA	0	0.015	-0.007	2.911	6.572	7.491	0.070	-0.387	-0.601	0.000
82	A	85	ASP	-1	-0.864	-0.934	2.131	-99.976	-97.010	4.141	-3.987	-3.119	-0.051
83	A	86	ASN	0	-0.043	-0.014	4.765	10.883	10.978	-0.001	-0.006	-0.088	0.000
116	A	119	ARG	1	0.739	0.833	2.827	55.395	56.481	0.682	-0.511	-1.258	-0.005
4	A	7	GLU	-1	-0.940	-0.972	6.013	-29.248	-29.248	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.819	0.873	8.196	21.653	21.653	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.016	0.000	10.473	-1.498	-1.498	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.839	-0.874	13.235	-17.262	-17.262	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.011	0.001	16.300	-0.208	-0.208	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.020	0.003	19.091	0.547	0.547	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.012	-0.001	21.875	-0.074	-0.074	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.011	-0.001	23.906	0.043	0.043	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.789	-0.847	26.721	-9.871	-9.871	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.019	0.008	27.303	0.065	0.065	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.026	0.023	31.092	0.156	0.156	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.008	-0.012	34.411	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.031	-0.018	36.206	0.245	0.245	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.847	0.895	38.796	7.457	7.457	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.021	0.010	40.909	-0.157	-0.157	0.000	0.000	0.000	0.000
19	A	22	HIS	0	0.077	0.040	38.959	0.145	0.145	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.989	0.967	40.888	7.186	7.186	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.038	0.022	33.598	0.024	0.024	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.014	0.023	37.794	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.070	-0.028	39.320	0.122	0.122	0.000	0.000	0.000	0.000
24	A	27	HIS	0	0.012	0.007	37.447	0.078	0.078	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.024	-0.016	33.426	-0.201	-0.201	0.000	0.000	0.000	0.000
26	A	29	MET	0	0.005	0.015	36.716	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.029	-0.017	38.655	-0.168	-0.168	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.009	0.001	33.611	-0.181	-0.181	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.020	-0.018	29.627	0.451	0.451	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.023	-0.031	28.430	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.019	-0.007	24.615	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.007	0.000	21.252	0.062	0.062	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.012	0.013	18.799	-0.411	-0.411	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.047	-0.025	15.394	-0.102	-0.102	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.774	0.830	13.732	17.225	17.225	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.008	-0.009	8.140	0.080	0.080	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.869	0.946	8.161	22.962	22.962	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.031	-0.007	5.400	4.076	4.076	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.797	-0.882	6.887	-22.115	-22.115	0.000	0.000	0.000	0.000
44	A	47	GLY	0	-0.024	0.001	9.436	0.953	0.953	0.000	0.000	0.000	0.000
45	A	48	ILE	0	-0.023	-0.027	10.612	0.562	0.562	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.015	-0.009	14.339	-0.259	-0.259	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.759	-0.859	16.471	-12.358	-12.358	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.031	-0.012	20.124	-0.168	-0.168	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.021	-0.033	22.379	0.245	0.245	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.009	0.001	25.957	0.077	0.077	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.043	0.024	29.324	0.154	0.154	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.022	0.009	33.042	0.111	0.111	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.006	0.000	32.783	0.179	0.179	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.029	0.000	32.368	-0.275	-0.275	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.071	-0.019	34.677	0.098	0.098	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.028	-0.024	34.010	0.216	0.216	0.000	0.000	0.000	0.000
57	A	60	GLY	0	-0.014	-0.015	31.826	-0.241	-0.241	0.000	0.000	0.000	0.000
58	A	61	TYR	0	-0.084	-0.070	30.830	0.142	0.142	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.809	-0.899	24.975	-12.617	-12.617	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.013	0.004	29.198	0.023	0.023	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.038	0.003	26.879	-0.395	-0.395	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.801	-0.895	26.401	-10.462	-10.462	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.009	0.004	27.327	-0.276	-0.276	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.004	-0.003	22.572	-0.441	-0.441	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.825	0.891	21.714	13.015	13.015	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.028	0.017	22.789	-0.474	-0.474	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.029	-0.031	23.593	-0.255	-0.255	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.005	-0.003	17.546	-0.678	-0.678	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.817	-0.886	19.208	-14.969	-14.969	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.045	-0.020	20.482	-0.353	-0.353	0.000	0.000	0.000	0.000
71	A	74	HIS	0	-0.025	-0.011	21.332	-0.333	-0.333	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.035	-0.033	17.855	-0.806	-0.806	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.038	0.018	15.024	-1.283	-1.283	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.007	0.014	14.703	-1.700	-1.700	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.061	-0.010	16.180	-0.515	-0.515	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.022	-0.006	11.530	-0.852	-0.852	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.003	0.009	10.588	-3.131	-3.131	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.004	0.002	8.595	1.446	1.446	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.049	-0.014	8.133	-2.220	-2.220	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.064	0.019	7.579	2.860	2.860	0.000	0.000	0.000	0.000
85	A	88	ASN	0	0.006	0.006	10.024	2.991	2.991	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.004	0.003	10.719	1.733	1.733	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.020	0.016	10.195	1.505	1.505	0.000	0.000	0.000	0.000
88	A	91	MET	0	0.003	0.009	12.188	1.285	1.285	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.035	0.012	15.321	1.336	1.336	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.811	0.909	14.454	21.399	21.399	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.029	0.006	15.699	1.105	1.105	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.872	-0.920	18.408	-14.309	-14.309	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.831	0.920	20.048	15.516	15.516	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.058	-0.030	19.424	0.630	0.630	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.019	0.019	22.104	0.688	0.688	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.975	0.987	23.915	11.756	11.756	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.050	0.030	26.666	0.069	0.069	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.027	-0.031	23.140	-0.603	-0.603	0.000	0.000	0.000	0.000
99	A	102	THR	0	0.020	0.014	22.585	-0.658	-0.658	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.015	0.004	22.597	-0.501	-0.501	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.021	-0.006	20.993	-0.595	-0.595	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.768	0.880	18.284	13.557	13.557	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.059	0.033	17.543	-1.016	-1.016	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.012	0.025	18.014	-0.520	-0.520	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.007	-0.006	13.054	-1.042	-1.042	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.769	-0.891	13.058	-20.284	-20.284	0.000	0.000	0.000	0.000
107	A	110	SER	0	-0.033	-0.030	13.516	-0.875	-0.875	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.014	0.023	12.072	-0.557	-0.557	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.005	-0.013	8.444	-2.017	-2.017	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.007	-0.007	8.990	-2.486	-2.486	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.725	-0.836	11.263	-21.951	-21.951	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.001	-0.004	6.409	-0.248	-0.248	0.000	0.000	0.000	0.000
113	A	116	GLN	0	0.055	0.028	5.994	-7.503	-7.503	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.035	0.011	7.708	0.186	0.186	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.809	0.878	9.318	22.654	22.654	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.041	-0.023	7.534	-0.648	-0.648	0.000	0.000	0.000	0.000
118	A	121	GLY	0	-0.002	0.018	10.314	1.990	1.990	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.023	-0.013	12.743	1.646	1.646	0.000	0.000	0.000	0.000
120	A	123	PRO	0	-0.001	0.021	13.920	-0.899	-0.899	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.038	0.002	13.884	-0.452	-0.452	0.000	0.000	0.000	0.000
122	A	125	SER	0	0.016	0.007	15.932	0.151	0.151	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.967	-0.982	16.389	-16.763	-16.763	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.042	-0.009	10.817	-0.274	-0.274	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.079	-0.033	14.961	-0.220	-0.220	0.000	0.000	0.000	0.000
126	A	129	GLY	0	-0.021	-0.007	18.013	0.786	0.786	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.034	0.035	19.769	0.485	0.485	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.690	0.810	21.135	13.902	13.902	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.008	-0.008	24.337	0.225	0.225	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.800	0.901	27.356	11.158	11.158	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.719	-0.824	26.169	-12.333	-12.333	0.000	0.000	0.000	0.000
132	A	135	SER	0	-0.032	-0.010	27.800	-0.198	-0.198	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.010	-0.004	26.632	0.027	0.027	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.762	-0.846	31.033	-8.254	-8.254	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.038	0.003	32.075	-0.205	-0.205	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.009	0.019	34.791	0.256	0.256	0.000	0.000	0.000	0.000
137	A	140	TRP	0	-0.017	-0.027	36.236	-0.296	-0.296	0.000	0.000	0.000	0.000
138	A	141	THR	0	-0.019	-0.016	37.930	0.129	0.129	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.042	-0.003	40.200	0.006	0.006	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.020	-0.005	41.908	0.013	0.013	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.087	-0.071	43.999	0.060	0.060	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.017	0.005	47.042	0.087	0.087	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.837	-0.903	49.128	-5.774	-5.774	0.000	0.000	0.000	0.000
144	A	147	THR	0	0.016	-0.027	51.218	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.011	0.007	52.739	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.846	0.910	49.778	6.151	6.151	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.772	-0.865	47.353	-6.800	-6.800	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.009	0.000	48.329	-0.092	-0.092	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.023	-0.006	50.449	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.794	-0.867	43.374	-7.248	-7.248	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.015	0.004	45.705	-0.123	-0.123	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.872	0.909	46.694	5.825	5.825	0.000	0.000	0.000	0.000
153	A	156	HIS	0	0.013	0.014	43.985	0.097	0.097	0.000	0.000	0.000	0.000
154	A	157	MET	0	-0.055	-0.026	41.111	-0.141	-0.141	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.001	0.012	43.175	-0.176	-0.176	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.916	-0.941	45.415	-6.451	-6.451	0.000	0.000	0.000	0.000
157	A	160	ILE	0	-0.095	-0.051	41.300	-0.070	-0.070	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.836	0.899	41.338	7.228	7.228	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.897	0.952	37.099	8.006	8.006	0.000	0.000	0.000	0.000
160	A	163	HIS	0	-0.018	-0.037	35.799	-0.213	-0.213	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.894	0.921	38.975	8.033	8.033	0.000	0.000	0.000	0.000
162	A	165	VAL	0	-0.007	-0.001	39.572	0.112	0.112	0.000	0.000	0.000	0.000
163	A	166	PHE	0	0.005	0.002	40.798	-0.154	-0.154	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.785	0.870	36.397	8.626	8.626	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.007	-0.007	41.935	0.023	0.023	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.812	0.893	37.442	8.240	8.240	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.049	-0.022	43.293	0.142	0.142	0.000	0.000	0.000	0.000
168	A	171	GLY	0	0.014	-0.005	45.536	-0.133	-0.133	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.045	-0.017	46.559	0.049	0.049	0.000	0.000	0.000	0.000
170	A	173	ASN	0	-0.093	-0.045	48.535	0.136	0.136	0.000	0.000	0.000	0.000
171	A	174	PRO	0	0.027	0.010	52.082	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.037	0.028	52.976	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.878	-0.961	54.433	-5.607	-5.607	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.049	-0.028	54.846	0.088	0.088	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.741	-0.860	50.200	-6.424	-6.424	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.012	-0.011	52.041	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	180	LYS	1	0.953	0.985	53.995	5.304	5.304	0.000	0.000	0.000	0.000
178	A	181	HIS	0	0.027	0.048	48.725	0.176	0.176	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.052	0.017	48.563	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.015	0.012	51.171	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	184	THR	0	-0.104	-0.051	54.130	0.101	0.101	0.000	0.000	0.000	0.000
182	A	185	ILE	0	0.013	0.000	48.585	0.026	0.026	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.882	0.954	49.151	6.404	6.404	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.876	0.926	51.881	5.506	5.506	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.871	-0.917	54.226	-5.478	-5.478	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.025	0.002	48.020	0.008	0.008	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.028	0.041	52.033	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.939	-0.980	51.250	-6.114	-6.114	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.077	-0.044	49.810	-0.149	-0.149	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.011	-0.007	45.881	-0.154	-0.154	0.000	0.000	0.000	0.000
191	A	194	SER	0	-0.090	-0.055	43.182	0.010	0.010	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.001	-0.015	44.647	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	196	ARG	1	0.860	0.925	38.493	7.950	7.950	0.000	0.000	0.000	0.000
194	A	197	VAL	0	0.010	0.005	44.335	0.031	0.031	0.000	0.000	0.000	0.000
195	A	198	ASP	-1	-0.764	-0.863	38.927	-8.288	-8.288	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.007	0.016	42.126	0.122	0.122	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.024	-0.032	38.206	0.171	0.171	0.000	0.000	0.000	0.000
198	A	201	GLN	0	-0.015	-0.009	38.913	0.003	0.003	0.000	0.000	0.000	0.000
199	A	202	TYR	0	-0.038	-0.001	42.615	0.175	0.175	0.000	0.000	0.000	0.000
200	A	203	TRP	0	0.015	0.012	45.920	0.134	0.134	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.780	-0.863	47.811	-6.194	-6.194	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.746	-0.859	50.380	-6.343	-6.343	0.000	0.000	0.000	0.000
203	A	206	SER	0	-0.109	-0.073	51.445	0.098	0.098	0.000	0.000	0.000	0.000
204	A	207	GLN	0	0.032	0.013	51.926	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.040	0.018	49.550	0.046	0.046	0.000	0.000	0.000	0.000
206	A	209	ILE	0	-0.046	-0.021	51.504	0.026	0.026	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.905	0.956	54.190	5.427	5.427	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.029	0.011	51.797	0.036	0.036	0.000	0.000	0.000	0.000
209	A	212	CYS	0	0.001	-0.006	49.114	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.047	-0.022	51.373	-0.082	-0.082	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.003	0.000	54.595	0.024	0.024	0.000	0.000	0.000	0.000
212	A	215	LEU	0	0.012	0.003	49.055	0.021	0.021	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.041	0.021	51.067	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.852	-0.914	51.909	-5.681	-5.681	0.000	0.000	0.000	0.000
215	A	218	ASN	0	-0.133	-0.077	54.497	0.152	0.152	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.004	0.009	51.922	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	220	ILE	0	-0.062	-0.031	46.971	-0.086	-0.086	0.000	0.000	0.000	0.000
218	A	221	ASP	-1	-0.806	-0.878	44.709	-6.936	-6.936	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.037	-0.023	39.813	-0.089	-0.089	0.000	0.000	0.000	0.000
220	A	223	ILE	0	-0.010	-0.007	44.080	0.062	0.062	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.818	-0.898	36.787	-8.617	-8.617	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.022	-0.021	38.638	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	226	PRO	0	0.025	0.005	41.150	0.094	0.094	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.011	-0.003	44.179	0.173	0.173	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.032	0.008	42.581	-0.267	-0.267	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.882	0.941	35.035	9.179	9.179	0.000	0.000	0.000	0.000
227	A	230	ILE	0	-0.016	-0.008	40.905	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	231	ASN	0	-0.041	-0.016	43.214	0.097	0.097	0.000	0.000	0.000	0.000
229	A	232	ARG	1	0.886	0.922	37.674	8.254	8.254	0.000	0.000	0.000	0.000
230	A	233	GLY	0	0.028	0.006	43.994	0.010	0.010	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.027	0.002	47.373	0.085	0.085	0.000	0.000	0.000	0.000
232	A	235	GLN	0	-0.027	0.015	41.125	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	236	VAL	0	0.033	0.031	44.336	0.036	0.036	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.822	0.869	46.233	6.445	6.445	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.021	-0.024	47.491	0.126	0.126	0.000	0.000	0.000	0.000
236	A	239	ASN	0	0.006	0.005	43.605	0.055	0.055	0.000	0.000	0.000	0.000
237	A	240	GLN	0	-0.030	-0.006	46.658	0.116	0.116	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.901	0.955	49.765	6.040	6.040	0.000	0.000	0.000	0.000
239	A	242	THR	0	-0.051	-0.028	48.917	0.149	0.149	0.000	0.000	0.000	0.000
240	A	243	PRO	0	-0.020	0.005	50.423	-0.087	-0.087	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.024	0.016	47.504	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	245	PRO	0	-0.017	-0.002	43.287	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	246	ILE	0	0.007	0.001	42.421	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	247	MET	0	-0.020	-0.006	36.551	-0.186	-0.186	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.015	0.000	36.823	0.126	0.126	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.798	-0.913	33.353	-9.679	-9.679	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.799	-0.894	34.275	-8.712	-8.712	0.000	0.000	0.000	0.000
248	A	251	SER	0	0.015	-0.031	35.712	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	252	ILE	0	-0.058	-0.006	30.437	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.866	-0.911	30.536	-9.555	-9.555	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.011	-0.003	27.895	-0.296	-0.296	0.000	0.000	0.000	0.000
252	A	255	VAL	0	-0.003	0.002	24.534	0.168	0.168	0.000	0.000	0.000	0.000
253	A	256	GLU	-1	-0.882	-0.961	26.686	-11.659	-11.659	0.000	0.000	0.000	0.000
254	A	257	ASP	-1	-0.822	-0.915	30.488	-9.276	-9.276	0.000	0.000	0.000	0.000
255	A	258	ALA	0	0.015	0.016	30.557	0.336	0.336	0.000	0.000	0.000	0.000
256	A	259	PHE	0	-0.005	-0.005	31.708	0.267	0.267	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.013	0.001	33.433	0.389	0.389	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.025	-0.022	35.128	0.295	0.295	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.004	0.003	35.560	0.240	0.240	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.054	-0.018	37.485	0.211	0.211	0.000	0.000	0.000	0.000
261	A	264	ASP	-1	-0.845	-0.910	39.256	-7.556	-7.556	0.000	0.000	0.000	0.000
262	A	265	GLY	0	-0.002	0.010	41.021	0.213	0.213	0.000	0.000	0.000	0.000
263	A	266	ALA	0	-0.046	-0.036	40.459	0.179	0.179	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.032	-0.016	39.111	0.072	0.072	0.000	0.000	0.000	0.000
265	A	268	SER	0	0.008	0.005	40.665	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.047	-0.016	36.656	-0.101	-0.101	0.000	0.000	0.000	0.000
267	A	270	PHE	0	0.019	-0.002	32.569	0.055	0.055	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.035	0.020	33.059	-0.101	-0.101	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.072	-0.031	27.833	-0.233	-0.233	0.000	0.000	0.000	0.000
270	A	273	LYS	1	0.848	0.928	27.350	9.522	9.522	0.000	0.000	0.000	0.000
271	A	274	ILE	0	0.014	0.013	20.804	-0.034	-0.034	0.000	0.000	0.000	0.000
272	A	275	ALA	0	0.081	0.036	23.576	-0.264	-0.264	0.000	0.000	0.000	0.000
273	A	276	LYS	1	0.889	0.957	24.775	9.989	9.989	0.000	0.000	0.000	0.000
274	A	277	ASN	0	-0.014	-0.011	24.877	0.284	0.284	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.005	0.000	21.856	-0.132	-0.132	0.000	0.000	0.000	0.000
276	A	279	GLY	0	-0.002	0.010	18.855	-0.897	-0.897	0.000	0.000	0.000	0.000
277	A	280	PRO	0	-0.013	-0.009	17.385	0.638	0.638	0.000	0.000	0.000	0.000
278	A	281	ARG	1	0.884	0.917	14.541	20.223	20.223	0.000	0.000	0.000	0.000
279	A	282	ALA	0	-0.053	-0.012	19.167	0.561	0.561	0.000	0.000	0.000	0.000
280	A	283	VAL	0	0.016	0.001	21.774	0.634	0.634	0.000	0.000	0.000	0.000
281	A	284	LEU	0	0.022	0.012	20.498	0.578	0.578	0.000	0.000	0.000	0.000
282	A	285	ARG	1	0.931	0.983	21.329	14.357	14.357	0.000	0.000	0.000	0.000
283	A	286	THR	0	0.032	-0.004	24.929	0.496	0.496	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.009	0.005	26.935	0.447	0.447	0.000	0.000	0.000	0.000
285	A	288	GLN	0	-0.034	-0.017	23.012	0.336	0.336	0.000	0.000	0.000	0.000
286	A	289	ILE	0	-0.030	-0.012	28.434	0.335	0.335	0.000	0.000	0.000	0.000
287	A	290	ALA	0	0.018	0.014	30.884	0.326	0.326	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.794	-0.856	30.520	-9.398	-9.398	0.000	0.000	0.000	0.000
289	A	292	ALA	0	-0.059	-0.028	32.044	0.290	0.290	0.000	0.000	0.000	0.000
290	A	293	ALA	0	-0.018	-0.003	33.904	0.232	0.232	0.000	0.000	0.000	0.000
291	A	294	GLY	0	-0.033	-0.008	36.329	0.270	0.270	0.000	0.000	0.000	0.000
292	A	295	ILE	0	-0.053	-0.011	35.888	0.199	0.199	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.015	0.010	35.574	-0.231	-0.231	0.000	0.000	0.000	0.000
294	A	297	LEU	0	-0.024	-0.021	31.004	-0.139	-0.139	0.000	0.000	0.000	0.000
295	A	298	TYR	0	-0.015	-0.037	33.194	0.245	0.245	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.007	-0.008	29.730	-0.230	-0.230	0.000	0.000	0.000	0.000
297	A	300	GLY	0	0.005	-0.015	29.957	0.235	0.235	0.000	0.000	0.000	0.000
298	A	301	THR	0	-0.070	-0.056	28.850	-0.323	-0.323	0.000	0.000	0.000	0.000
299	A	302	MET	0	-0.069	-0.050	27.886	0.432	0.432	0.000	0.000	0.000	0.000
300	A	303	LEU	0	-0.041	-0.027	29.845	0.164	0.164	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.815	-0.869	24.544	-11.502	-11.502	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.050	0.019	25.595	0.356	0.356	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.029	-0.077	23.885	-0.223	-0.223	0.000	0.000	0.000	0.000
304	A	307	ILE	0	-0.022	0.008	18.061	-0.365	-0.365	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.047	0.006	20.261	-0.524	-0.524	0.000	0.000	0.000	0.000
306	A	309	THR	0	-0.023	-0.005	22.021	0.114	0.114	0.000	0.000	0.000	0.000
307	A	310	LEU	0	-0.006	-0.011	20.473	0.152	0.152	0.000	0.000	0.000	0.000
308	A	311	ALA	0	-0.006	-0.005	18.519	-0.311	-0.311	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.038	-0.024	19.753	-0.140	-0.140	0.000	0.000	0.000	0.000
310	A	313	ALA	0	0.008	-0.004	23.129	0.122	0.122	0.000	0.000	0.000	0.000
311	A	314	HIS	0	-0.002	-0.022	19.225	0.177	0.177	0.000	0.000	0.000	0.000
312	A	315	ALA	0	0.044	0.023	21.028	-0.176	-0.176	0.000	0.000	0.000	0.000
313	A	316	PHE	0	0.002	0.012	22.128	0.371	0.371	0.000	0.000	0.000	0.000
314	A	317	LEU	0	-0.027	-0.015	22.973	0.479	0.479	0.000	0.000	0.000	0.000
315	A	318	THR	0	-0.039	-0.022	21.530	0.331	0.331	0.000	0.000	0.000	0.000
316	A	319	LEU	0	-0.012	0.018	24.925	0.287	0.287	0.000	0.000	0.000	0.000
317	A	320	ARG	1	0.865	0.889	27.985	9.540	9.540	0.000	0.000	0.000	0.000
318	A	321	GLN	0	-0.017	-0.018	31.020	0.330	0.330	0.000	0.000	0.000	0.000
319	A	322	LEU	0	0.033	0.023	29.280	-0.166	-0.166	0.000	0.000	0.000	0.000
320	A	323	THR	0	-0.026	-0.018	33.654	0.065	0.065	0.000	0.000	0.000	0.000
321	A	324	TRP	0	0.048	0.031	36.499	0.230	0.230	0.000	0.000	0.000	0.000
322	A	325	GLY	0	-0.003	0.012	34.512	0.098	0.098	0.000	0.000	0.000	0.000
323	A	326	THR	0	-0.035	-0.037	29.898	-0.316	-0.316	0.000	0.000	0.000	0.000
324	A	327	GLU	-1	-0.708	-0.824	32.257	-8.902	-8.902	0.000	0.000	0.000	0.000
325	A	328	LEU	0	0.026	0.028	26.824	-0.060	-0.060	0.000	0.000	0.000	0.000
326	A	329	PHE	0	0.008	-0.003	30.331	-0.078	-0.078	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.033	0.029	29.802	0.139	0.139	0.000	0.000	0.000	0.000
328	A	331	PRO	0	0.044	0.018	27.599	0.283	0.283	0.000	0.000	0.000	0.000
329	A	332	LEU	0	-0.071	-0.025	30.037	0.228	0.228	0.000	0.000	0.000	0.000
330	A	333	LEU	0	-0.032	-0.023	33.212	0.361	0.361	0.000	0.000	0.000	0.000
331	A	334	LEU	0	-0.016	0.005	28.890	0.181	0.181	0.000	0.000	0.000	0.000
332	A	335	THR	0	-0.059	-0.046	33.120	0.110	0.110	0.000	0.000	0.000	0.000
333	A	336	GLU	-1	-0.798	-0.863	30.653	-9.487	-9.487	0.000	0.000	0.000	0.000
334	A	337	GLU	-1	-0.767	-0.848	26.080	-11.585	-11.585	0.000	0.000	0.000	0.000
335	A	338	ILE	0	0.015	-0.006	22.231	0.166	0.166	0.000	0.000	0.000	0.000
336	A	339	VAL	0	-0.007	-0.002	20.770	-0.715	-0.715	0.000	0.000	0.000	0.000
337	A	340	ASN	0	-0.048	-0.030	21.191	1.056	1.056	0.000	0.000	0.000	0.000
338	A	341	GLU	-1	-0.792	-0.865	20.809	-13.726	-13.726	0.000	0.000	0.000	0.000
339	A	342	PRO	0	-0.017	-0.011	24.627	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	343	PRO	0	0.018	0.012	26.859	-0.031	-0.031	0.000	0.000	0.000	0.000
341	A	344	GLN	0	-0.011	-0.004	26.845	0.685	0.685	0.000	0.000	0.000	0.000
342	A	345	TYR	0	-0.008	-0.037	30.275	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.905	0.952	31.675	9.531	9.531	0.000	0.000	0.000	0.000
344	A	347	ASP	-1	-0.818	-0.891	35.735	-8.176	-8.176	0.000	0.000	0.000	0.000
345	A	348	PHE	0	-0.034	-0.009	38.088	0.026	0.026	0.000	0.000	0.000	0.000
346	A	349	GLN	0	-0.029	-0.003	33.183	-0.269	-0.269	0.000	0.000	0.000	0.000
347	A	350	LEU	0	0.000	0.015	27.158	0.051	0.051	0.000	0.000	0.000	0.000
348	A	351	HIS	0	-0.048	-0.039	29.176	-0.322	-0.322	0.000	0.000	0.000	0.000
349	A	352	ILE	0	0.023	0.011	22.833	-0.198	-0.198	0.000	0.000	0.000	0.000
350	A	353	PRO	0	0.031	0.029	21.766	0.060	0.060	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.839	0.868	21.087	11.843	11.843	0.000	0.000	0.000	0.000
352	A	355	THR	0	0.021	0.016	18.624	-0.359	-0.359	0.000	0.000	0.000	0.000
353	A	356	PRO	0	0.006	-0.001	13.452	-0.052	-0.052	0.000	0.000	0.000	0.000
354	A	357	GLY	0	0.014	0.027	13.046	0.173	0.173	0.000	0.000	0.000	0.000
355	A	358	LEU	0	-0.018	-0.029	13.729	0.914	0.914	0.000	0.000	0.000	0.000
356	A	359	GLY	0	-0.040	-0.005	16.478	1.071	1.071	0.000	0.000	0.000	0.000
357	A	360	LEU	0	-0.035	-0.018	17.314	0.803	0.803	0.000	0.000	0.000	0.000
358	A	361	THR	0	-0.088	-0.074	16.618	-1.096	-1.096	0.000	0.000	0.000	0.000
359	A	362	LEU	0	0.036	0.013	16.982	0.570	0.570	0.000	0.000	0.000	0.000
360	A	363	ASP	-1	-0.808	-0.879	19.993	-11.297	-11.297	0.000	0.000	0.000	0.000
361	A	364	GLU	-1	-0.773	-0.883	18.377	-15.228	-15.228	0.000	0.000	0.000	0.000
362	A	365	GLN	0	-0.043	-0.013	22.677	-0.028	-0.028	0.000	0.000	0.000	0.000
363	A	366	ARG	1	0.820	0.894	26.372	10.607	10.607	0.000	0.000	0.000	0.000
364	A	367	LEU	0	-0.020	-0.010	20.115	0.137	0.137	0.000	0.000	0.000	0.000
365	A	368	ALA	0	-0.019	-0.018	24.522	0.131	0.131	0.000	0.000	0.000	0.000
366	A	369	ARG	1	0.768	0.865	26.020	9.884	9.884	0.000	0.000	0.000	0.000
367	A	370	PHE	0	-0.031	-0.018	27.875	0.383	0.383	0.000	0.000	0.000	0.000
368	A	371	ALA	0	-0.032	-0.008	24.939	-0.090	-0.090	0.000	0.000	0.000	0.000
369	A	372	ARG	0	-0.105	-0.049	26.832	-0.503	-0.503	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)