FMO DATABASE

FMODB ID: Y7K52

Calculation Name: 2B4W-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B4W

Chain ID: A

ChEMBL ID:

UniProt ID: Q4QH86

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	310
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4776995.122845
FMO2-HF: Nuclear repulsion	4656279.384254
FMO2-HF: Total energy	-120715.738591
FMO2-MP2: Total energy	-121069.058537

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-180.234	-169.144	14.427	-8.581	-16.937	-0.074

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.919 / q_NPA : 0.971

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	4	VAL	0	0.019	-0.005	2.114	-1.870	1.035	4.613	-2.105	-5.413	0.004
4	A	5	LYS	1	0.824	0.915	2.428	42.587	43.719	1.076	-0.195	-2.014	-0.004
5	A	6	ALA	0	0.010	0.012	3.931	6.251	6.528	0.003	-0.056	-0.224	0.000
208	A	209	TYR	0	-0.062	-0.039	4.427	-1.466	-1.265	-0.001	-0.020	-0.180	0.000
210	A	211	TYR	0	0.011	-0.033	2.099	-15.659	-11.310	8.697	-5.158	-7.888	-0.066
211	A	212	GLU	-1	-0.833	-0.913	4.125	-48.582	-48.410	-0.001	-0.024	-0.147	0.000
212	A	213	ASP	-1	-0.767	-0.871	3.683	-66.737	-66.231	0.003	-0.277	-0.232	-0.002
215	A	216	GLU	-1	-0.898	-0.939	3.296	-72.192	-70.899	0.028	-0.697	-0.624	-0.006
242	A	243	ILE	0	0.004	0.014	3.407	-0.409	-0.154	0.009	-0.049	-0.215	0.000
6	A	7	ALA	0	-0.004	-0.003	5.952	4.836	4.836	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.023	0.010	6.607	3.201	3.201	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.746	-0.853	7.435	-25.705	-25.705	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.019	-0.003	9.793	2.216	2.216	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.095	-0.058	10.897	2.946	2.946	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.808	0.936	11.814	23.044	23.044	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.878	0.924	13.648	16.551	16.551	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.005	0.005	16.038	0.033	0.033	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.097	-0.074	18.754	0.525	0.525	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.790	-0.895	21.955	-10.571	-10.571	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.035	-0.048	18.916	-0.449	-0.449	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.017	0.000	21.612	0.471	0.471	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.020	-0.002	20.269	-0.614	-0.614	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.066	-0.023	23.556	0.492	0.492	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.023	-0.012	26.193	0.070	0.070	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.046	0.008	25.871	0.100	0.100	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.871	0.922	31.245	8.843	8.843	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.029	0.014	34.962	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.026	-0.024	31.475	0.067	0.067	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.882	-0.937	33.152	-8.982	-8.982	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.038	-0.025	33.228	0.171	0.171	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.088	-0.040	30.293	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.784	-0.848	24.981	-12.434	-12.434	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.026	-0.028	26.137	0.256	0.256	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.083	-0.045	20.460	-0.472	-0.472	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.014	-0.021	18.697	0.073	0.073	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.063	-0.012	20.964	0.592	0.592	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.001	0.002	22.081	-0.320	-0.320	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.031	-0.014	22.488	-0.134	-0.134	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.007	0.000	23.796	0.402	0.402	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.016	-0.001	27.111	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.006	0.004	30.067	0.206	0.206	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.019	-0.051	33.651	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.851	0.913	36.707	7.260	7.260	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.022	-0.004	39.426	0.102	0.102	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.854	0.913	37.060	7.619	7.619	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.005	0.007	30.504	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	44	HIS	1	0.781	0.882	31.960	8.736	8.736	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.010	0.015	24.908	-0.220	-0.220	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.063	0.020	27.886	0.361	0.361	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.062	0.014	26.263	-0.479	-0.479	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.751	0.866	22.039	13.741	13.741	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.006	-0.003	26.242	-0.220	-0.220	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.743	-0.859	25.061	-12.386	-12.386	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.877	0.942	28.341	9.716	9.716	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.841	0.899	23.975	12.499	12.499	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.830	-0.915	25.720	-10.841	-10.841	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.027	-0.008	27.936	0.163	0.163	0.000	0.000	0.000	0.000
54	A	55	TRP	0	0.035	0.018	19.019	-0.311	-0.311	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.049	0.035	25.290	0.388	0.388	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.026	0.002	26.817	0.459	0.459	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.055	-0.044	26.455	0.028	0.028	0.000	0.000	0.000	0.000
58	A	59	HIS	0	0.021	0.029	28.863	0.342	0.342	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.014	0.003	28.093	-0.303	-0.303	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.876	0.933	30.610	9.176	9.176	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.015	0.019	31.115	-0.335	-0.335	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.024	-0.007	29.962	0.201	0.201	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.795	-0.889	33.126	-7.952	-7.952	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.918	-0.944	31.630	-9.456	-9.456	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.071	-0.060	34.148	0.233	0.233	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.018	0.009	34.715	0.262	0.262	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.862	0.942	28.758	10.161	10.161	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.739	-0.855	26.956	-11.248	-11.248	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.810	-0.850	29.337	-8.896	-8.896	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.038	0.006	28.700	0.164	0.164	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.005	-0.012	32.355	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.026	-0.011	34.520	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.004	-0.007	35.639	0.256	0.256	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.000	-0.004	38.143	-0.117	-0.117	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.964	-0.989	40.853	-6.965	-6.965	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.003	0.030	37.406	0.016	0.016	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.014	-0.018	35.222	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	79	TRP	0	0.002	-0.003	32.507	0.094	0.094	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.881	-0.937	32.640	-9.208	-9.208	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.068	-0.029	28.701	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.823	-0.914	23.560	-13.156	-13.156	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.818	-0.902	21.109	-14.379	-14.379	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.005	0.014	23.353	0.026	0.026	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.056	-0.027	22.951	-0.511	-0.511	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.001	-0.005	24.894	0.488	0.488	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.009	0.013	25.631	-0.434	-0.434	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.873	0.940	27.979	9.234	9.234	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.030	-0.018	29.118	-0.183	-0.183	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.003	-0.002	33.018	0.158	0.158	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.066	-0.037	35.773	0.087	0.087	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.782	-0.861	35.582	-7.982	-7.982	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.025	0.001	30.907	-0.272	-0.272	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.051	-0.018	29.850	0.145	0.145	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.029	-0.002	29.333	-0.338	-0.338	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.040	0.003	28.026	0.245	0.245	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.056	0.035	25.807	-0.183	-0.183	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.063	-0.030	24.035	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.818	0.911	26.439	9.367	9.367	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.060	-0.001	26.352	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	101	ARG	0	-0.065	-0.019	29.106	0.065	0.065	0.000	0.000	0.000	0.000
101	A	102	LYS	0	-0.006	-0.027	31.560	0.314	0.314	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.041	-0.025	32.891	0.154	0.154	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.001	-0.013	36.144	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.074	-0.024	36.356	0.078	0.078	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.005	0.005	34.222	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.013	-0.004	26.552	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.044	-0.012	29.169	-0.214	-0.214	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.045	-0.110	26.611	-0.113	-0.113	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.046	-0.012	21.833	-0.162	-0.162	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.020	0.002	27.079	0.117	0.117	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.039	0.037	25.775	-0.191	-0.191	0.000	0.000	0.000	0.000
112	A	113	TYR	-1	-0.799	-0.920	26.534	-8.878	-8.878	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.030	-0.011	25.651	-0.325	-0.325	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.035	-0.002	31.196	0.239	0.239	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.789	0.883	33.198	7.823	7.823	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.081	0.052	35.804	0.195	0.195	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.049	0.023	36.956	-0.233	-0.233	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.007	-0.030	34.510	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.797	-0.845	36.295	-7.642	-7.642	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.997	-0.995	39.333	-6.935	-6.935	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.046	-0.009	33.574	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.016	0.005	37.465	0.089	0.089	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.049	-0.028	33.389	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.047	-0.029	32.606	0.221	0.221	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.019	-0.017	31.577	0.058	0.058	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.897	0.952	30.420	9.233	9.233	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.040	0.022	27.049	0.065	0.065	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.062	-0.036	25.565	0.425	0.425	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.023	0.005	27.305	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	131	CYS	-1	-0.764	-0.811	24.501	-11.834	-11.834	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.077	-0.018	21.368	-0.560	-0.560	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.918	0.949	19.351	15.445	15.445	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.871	-0.949	17.423	-16.918	-16.918	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.025	0.007	19.122	-0.237	-0.237	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.852	0.926	20.049	14.093	14.093	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.014	0.003	22.670	0.084	0.084	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.029	-0.004	23.822	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.012	-0.003	26.770	0.099	0.099	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.002	-0.008	25.952	-0.277	-0.277	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.011	-0.009	29.347	0.175	0.175	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.850	-0.909	31.330	-8.830	-8.830	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.003	0.010	33.071	0.248	0.248	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.862	0.935	32.098	8.969	8.969	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.015	0.012	28.613	-0.184	-0.184	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.005	0.005	25.660	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.008	-0.010	24.609	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.016	-0.007	18.167	-0.205	-0.205	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.014	-0.003	20.234	0.126	0.126	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.870	0.925	14.288	17.414	17.414	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.008	0.022	18.191	0.056	0.056	0.000	0.000	0.000	0.000
151	A	152	ARG	0	0.016	-0.035	13.420	-0.550	-0.550	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.030	0.020	17.745	0.830	0.830	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.001	-0.005	17.338	-0.816	-0.816	0.000	0.000	0.000	0.000
154	A	155	ARG	0	-0.058	-0.056	9.711	-1.231	-1.231	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.754	0.887	12.447	18.784	18.784	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.007	0.004	12.542	-1.035	-1.035	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.007	-0.002	13.991	-0.345	-0.345	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.025	0.016	12.231	0.446	0.446	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.011	0.017	15.485	0.075	0.075	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.030	-0.027	19.049	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.001	0.006	21.397	0.180	0.180	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.012	0.002	25.221	-0.083	-0.083	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.017	0.003	28.079	0.141	0.141	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.069	-0.078	31.172	-0.069	-0.069	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.023	-0.040	34.382	0.057	0.057	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.013	0.002	31.234	-0.213	-0.213	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.834	-0.901	33.825	-7.998	-7.998	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.827	-0.885	33.816	-8.409	-8.409	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.026	-0.001	27.953	-0.212	-0.212	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.089	0.052	31.063	0.202	0.202	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.008	0.000	29.293	-0.306	-0.306	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.885	-0.953	28.745	-9.450	-9.450	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.034	-0.028	29.347	-0.216	-0.216	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.026	0.017	24.387	-0.363	-0.363	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.032	-0.022	24.501	-0.489	-0.489	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.886	0.948	24.981	9.214	9.214	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.005	0.020	23.105	0.123	0.123	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.013	-0.003	22.378	-0.474	-0.474	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.054	0.021	17.337	-0.149	-0.149	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.057	-0.022	15.730	0.695	0.695	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.931	-0.951	11.700	-20.607	-20.607	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.009	-0.019	9.564	0.065	0.065	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.034	0.004	8.146	-2.294	-2.294	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.001	0.006	5.669	1.167	1.167	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.835	-0.918	7.732	-18.652	-18.652	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.041	-0.028	6.663	1.546	1.546	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.041	0.041	7.069	-0.547	-0.547	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.028	0.018	8.550	-0.802	-0.802	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.048	0.007	8.466	-2.894	-2.894	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.011	0.006	10.779	1.652	1.652	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.043	-0.007	13.632	-0.671	-0.671	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.038	0.000	15.313	-0.345	-0.345	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.021	0.006	17.877	0.721	0.721	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.006	0.004	18.980	-0.589	-0.589	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.010	-0.011	20.044	0.360	0.360	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.043	0.030	23.014	-0.286	-0.286	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.020	-0.013	20.885	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.002	-0.010	25.548	0.131	0.131	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.066	-0.050	24.408	0.255	0.255	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.022	0.014	27.075	0.016	0.016	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.819	0.911	21.379	11.559	11.559	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.042	0.011	20.252	0.306	0.306	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.015	0.014	18.841	-0.577	-0.577	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.054	-0.025	15.899	0.736	0.736	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.028	0.007	14.843	-0.848	-0.848	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.035	0.008	13.288	0.899	0.899	0.000	0.000	0.000	0.000
207	A	208	HIS	0	-0.022	-0.006	10.866	-0.710	-0.710	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.009	0.005	7.277	-2.527	-2.527	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.032	-0.009	5.539	5.557	5.557	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.068	-0.033	7.972	3.583	3.583	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.836	0.917	5.369	49.099	49.099	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.047	-0.004	9.802	3.062	3.062	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.008	-0.009	11.785	0.740	0.740	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.002	-0.014	12.207	0.542	0.542	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.037	-0.023	9.197	0.491	0.491	0.000	0.000	0.000	0.000
221	A	222	SER	0	0.015	0.007	9.653	-0.353	-0.353	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.049	-0.015	5.250	2.126	2.126	0.000	0.000	0.000	0.000
223	A	224	TYR	-1	-0.795	-0.879	6.856	-26.377	-26.377	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.053	-0.038	5.192	0.673	0.673	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.026	0.018	8.260	1.571	1.571	0.000	0.000	0.000	0.000
226	A	227	TYR	0	0.030	-0.002	5.673	-0.309	-0.309	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.007	0.001	9.896	1.904	1.904	0.000	0.000	0.000	0.000
228	A	229	PHE	0	0.014	0.001	11.490	-1.214	-1.214	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.016	0.000	13.867	0.850	0.850	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.029	0.029	16.936	-0.410	-0.410	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.803	-0.882	18.817	-10.740	-10.740	0.000	0.000	0.000	0.000
232	A	233	PRO	0	-0.006	-0.003	22.065	-0.146	-0.146	0.000	0.000	0.000	0.000
233	A	234	GLN	0	-0.020	-0.008	23.795	0.339	0.339	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.050	-0.056	23.144	-0.093	-0.093	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.805	0.887	20.272	12.583	12.583	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.014	0.023	18.369	-0.670	-0.670	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.036	0.023	12.541	0.268	0.268	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.037	-0.030	14.527	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.016	-0.018	13.450	-0.110	-0.110	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.014	0.005	9.378	0.156	0.156	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.834	0.924	8.400	17.422	17.422	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.075	-0.043	7.875	1.560	1.560	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.052	0.015	10.187	1.618	1.618	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.014	-0.038	7.473	-1.289	-1.289	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.947	0.984	10.355	20.385	20.385	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.041	-0.047	11.010	1.761	1.761	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.086	-0.010	12.074	0.698	0.698	0.000	0.000	0.000	0.000
249	A	250	TYR	0	0.036	0.036	14.155	1.601	1.601	0.000	0.000	0.000	0.000
250	A	251	PRO	0	0.002	0.011	17.660	-0.321	-0.321	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.004	0.004	19.174	-0.496	-0.496	0.000	0.000	0.000	0.000
252	A	253	CYS	0	-0.004	-0.009	19.569	0.427	0.427	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.902	-0.943	19.385	-15.502	-15.502	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.012	0.021	17.019	0.379	0.379	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.818	0.917	19.336	13.773	13.773	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.012	-0.002	17.664	0.634	0.634	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.017	0.005	17.131	-0.820	-0.820	0.000	0.000	0.000	0.000
258	A	259	LEU	0	0.015	0.011	13.815	-1.082	-1.082	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.048	0.021	13.198	-1.848	-1.848	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.002	-0.005	13.589	0.454	0.454	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.851	-0.940	7.636	-35.323	-35.323	0.000	0.000	0.000	0.000
262	A	263	CYS	0	-0.009	0.014	9.558	-2.403	-2.403	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.079	-0.033	11.029	1.830	1.830	0.000	0.000	0.000	0.000
264	A	265	PHE	0	0.041	0.033	12.286	-1.171	-1.171	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.011	-0.014	13.973	0.982	0.982	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.046	-0.047	15.699	0.051	0.051	0.000	0.000	0.000	0.000
267	A	268	GLY	0	-0.011	-0.012	18.837	0.448	0.448	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.043	-0.022	18.225	-0.151	-0.151	0.000	0.000	0.000	0.000
269	A	270	VAL	0	0.052	0.035	20.906	0.435	0.435	0.000	0.000	0.000	0.000
270	A	271	MET	0	-0.043	-0.012	23.927	-0.474	-0.474	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.795	0.882	24.677	11.600	11.600	0.000	0.000	0.000	0.000
272	A	273	SER	0	0.027	0.000	27.596	-0.092	-0.092	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.807	-0.887	27.074	-10.675	-10.675	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.034	-0.023	26.816	-0.175	-0.175	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.812	0.917	22.857	10.968	10.968	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.001	-0.019	19.230	0.317	0.317	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.756	-0.834	21.319	-12.298	-12.298	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.035	-0.022	14.404	0.129	0.129	0.000	0.000	0.000	0.000
279	A	280	TYR	0	0.051	0.013	19.018	0.084	0.084	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.026	-0.008	15.724	-0.995	-0.995	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.094	0.080	17.990	0.608	0.608	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.051	-0.033	16.232	-1.478	-1.478	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.026	0.002	15.574	0.830	0.830	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.850	-0.934	16.723	-16.820	-16.820	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.040	-0.042	19.351	0.491	0.491	0.000	0.000	0.000	0.000
286	A	287	HIS	0	-0.066	-0.029	20.729	1.192	1.192	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.667	-0.807	20.708	-14.662	-14.662	0.000	0.000	0.000	0.000
288	A	289	GLY	0	-0.029	-0.013	20.298	0.413	0.413	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.693	0.808	20.452	11.533	11.533	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.024	-0.009	15.005	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.033	-0.022	19.701	0.107	0.107	0.000	0.000	0.000	0.000
292	A	293	ILE	0	0.018	0.007	15.506	-0.293	-0.293	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.824	-0.905	17.743	-13.473	-13.473	0.000	0.000	0.000	0.000
294	A	295	TYR	0	-0.015	-0.028	18.093	-0.606	-0.606	0.000	0.000	0.000	0.000
295	A	296	PRO	0	0.064	0.040	15.438	-0.070	-0.070	0.000	0.000	0.000	0.000
296	A	297	PHE	0	0.018	0.014	16.346	-0.568	-0.568	0.000	0.000	0.000	0.000
297	A	298	LYS	1	0.910	0.955	18.709	13.976	13.976	0.000	0.000	0.000	0.000
298	A	299	GLY	0	-0.003	0.001	19.113	-0.432	-0.432	0.000	0.000	0.000	0.000
299	A	300	HIS	0	0.010	0.009	17.404	0.771	0.771	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.030	0.043	22.276	0.268	0.268	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.003	0.005	24.315	-0.446	-0.446	0.000	0.000	0.000	0.000
302	A	303	ILE	0	0.023	0.011	22.383	-0.077	-0.077	0.000	0.000	0.000	0.000
303	A	304	ILE	0	-0.039	-0.015	26.133	0.389	0.389	0.000	0.000	0.000	0.000
304	A	305	GLY	0	-0.002	0.003	28.773	-0.131	-0.131	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.864	-0.919	29.302	-9.129	-9.129	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.005	-0.008	25.640	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	308	HIS	0	0.014	0.000	30.165	-0.070	-0.070	0.000	0.000	0.000	0.000
308	A	309	PHE	0	-0.025	-0.009	30.687	0.038	0.038	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.048	-0.017	36.005	0.098	0.098	0.000	0.000	0.000	0.000
310	A	311	MET	-1	-0.914	-0.951	39.512	-7.151	-7.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)