FMO DATABASE

FMODB ID: 659VZ

Calculation Name: 1WSA-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WSA

Chain ID: B

ChEMBL ID:

UniProt ID: P50286

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	328
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-4610162.356251
FMO2-HF: Nuclear repulsion	4488893.952173
FMO2-HF: Total energy	-121268.404078
FMO2-MP2: Total energy	-121623.685376

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(B:3:LYS)

Summations of interaction energy for fragment #1(B:3: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.
-243.608	-237.371	23.858	-14.495	-15.6	-0.191

Interaction energy analysis for fragmet #1(B:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.647 / q_NPA : 1.817

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	B	5	GLN	0	0.017	0.028	3.860	-9.619	-8.470	-0.003	-0.441	-0.704	-0.001
43	B	45	ASN	0	-0.029	-0.018	4.085	-7.525	-6.549	-0.001	-0.579	-0.397	-0.003
44	B	46	ASP	-1	-0.897	-0.935	1.716	-149.780	-153.931	18.032	-8.672	-5.209	-0.097
45	B	47	LEU	0	-0.059	-0.028	2.254	-27.011	-25.204	4.047	-1.869	-3.985	-0.050
46	B	48	ALA	0	-0.005	-0.016	2.650	-14.195	-10.211	1.335	-2.213	-3.107	-0.028
47	B	49	THR	0	-0.045	-0.021	2.854	-10.702	-8.350	0.447	-0.704	-2.095	-0.012
48	B	50	ILE	0	0.011	0.006	4.047	9.607	9.727	0.001	-0.017	-0.103	0.000
4	B	6	VAL	0	-0.006	0.000	6.184	6.847	6.847	0.000	0.000	0.000	0.000
5	B	7	THR	0	0.024	0.009	8.905	-2.048	-2.048	0.000	0.000	0.000	0.000
6	B	8	ILE	0	-0.003	-0.008	10.591	1.761	1.761	0.000	0.000	0.000	0.000
7	B	9	LEU	0	0.015	0.005	14.131	1.064	1.064	0.000	0.000	0.000	0.000
8	B	10	ALA	0	-0.004	-0.008	17.927	0.304	0.304	0.000	0.000	0.000	0.000
9	B	11	THR	0	-0.014	-0.031	19.697	1.218	1.218	0.000	0.000	0.000	0.000
10	B	12	GLY	0	0.083	0.051	22.751	1.423	1.423	0.000	0.000	0.000	0.000
11	B	13	GLY	0	0.011	0.012	22.969	-0.751	-0.751	0.000	0.000	0.000	0.000
12	B	14	THR	0	-0.016	-0.022	18.658	-0.494	-0.494	0.000	0.000	0.000	0.000
13	B	15	ILE	0	0.001	0.002	17.570	1.037	1.037	0.000	0.000	0.000	0.000
14	B	16	ALA	0	-0.014	-0.003	16.547	0.526	0.526	0.000	0.000	0.000	0.000
15	B	17	GLY	0	0.047	0.028	17.957	-1.007	-1.007	0.000	0.000	0.000	0.000
16	B	18	SER	0	-0.002	-0.021	19.968	0.652	0.652	0.000	0.000	0.000	0.000
17	B	19	GLY	0	0.037	0.030	18.011	0.880	0.880	0.000	0.000	0.000	0.000
18	B	20	GLU	-1	-0.790	-0.915	17.740	-28.417	-28.417	0.000	0.000	0.000	0.000
19	B	21	SER	0	-0.013	-0.019	18.546	-0.434	-0.434	0.000	0.000	0.000	0.000
20	B	22	SER	0	-0.004	0.020	15.691	0.314	0.314	0.000	0.000	0.000	0.000
21	B	23	VAL	0	0.006	0.028	12.669	-0.494	-0.494	0.000	0.000	0.000	0.000
22	B	24	LYS	0	-0.010	-0.025	15.318	-0.526	-0.526	0.000	0.000	0.000	0.000
23	B	25	SER	0	-0.027	-0.009	17.577	2.001	2.001	0.000	0.000	0.000	0.000
24	B	26	SER	0	-0.078	-0.053	13.004	-0.921	-0.921	0.000	0.000	0.000	0.000
25	B	27	TYR	0	-0.033	-0.020	8.989	-2.735	-2.735	0.000	0.000	0.000	0.000
26	B	28	SER	0	-0.018	-0.039	12.682	2.674	2.674	0.000	0.000	0.000	0.000
27	B	29	ALA	0	-0.013	-0.022	11.651	-2.031	-2.031	0.000	0.000	0.000	0.000
28	B	30	GLY	0	-0.016	0.002	12.589	-0.084	-0.084	0.000	0.000	0.000	0.000
29	B	31	ALA	0	-0.016	0.000	15.715	2.448	2.448	0.000	0.000	0.000	0.000
30	B	32	VAL	0	0.069	0.041	16.607	-1.598	-1.598	0.000	0.000	0.000	0.000
31	B	33	THR	0	-0.067	-0.050	18.233	-0.018	-0.018	0.000	0.000	0.000	0.000
32	B	34	VAL	0	0.014	0.010	12.630	-0.359	-0.359	0.000	0.000	0.000	0.000
33	B	35	ASP	-1	-0.742	-0.827	13.218	-42.771	-42.771	0.000	0.000	0.000	0.000
34	B	36	LYS	1	0.804	0.909	13.822	27.764	27.764	0.000	0.000	0.000	0.000
35	B	37	LEU	0	-0.040	-0.010	13.780	0.676	0.676	0.000	0.000	0.000	0.000
36	B	38	LEU	0	-0.024	-0.010	8.096	-1.111	-1.111	0.000	0.000	0.000	0.000
37	B	39	ALA	0	-0.003	-0.005	10.489	-1.969	-1.969	0.000	0.000	0.000	0.000
38	B	40	ALA	0	-0.073	-0.019	13.231	0.815	0.815	0.000	0.000	0.000	0.000
39	B	41	VAL	0	-0.008	-0.012	11.253	1.457	1.457	0.000	0.000	0.000	0.000
40	B	42	PRO	0	0.036	0.030	8.986	-3.923	-3.923	0.000	0.000	0.000	0.000
41	B	43	ALA	0	0.064	0.031	6.842	-7.331	-7.331	0.000	0.000	0.000	0.000
42	B	44	ILE	0	0.015	0.010	6.125	-7.727	-7.727	0.000	0.000	0.000	0.000
49	B	51	LYS	1	0.923	0.966	7.715	57.939	57.939	0.000	0.000	0.000	0.000
50	B	52	GLY	0	0.038	0.007	10.982	-0.373	-0.373	0.000	0.000	0.000	0.000
51	B	53	GLU	-1	-0.804	-0.881	14.378	-30.958	-30.958	0.000	0.000	0.000	0.000
52	B	54	GLN	0	-0.005	-0.003	17.882	-0.734	-0.734	0.000	0.000	0.000	0.000
53	B	55	ILE	0	-0.001	0.015	21.278	1.283	1.283	0.000	0.000	0.000	0.000
54	B	56	SER	0	-0.035	-0.030	23.094	1.257	1.257	0.000	0.000	0.000	0.000
55	B	57	SER	0	-0.008	-0.006	24.468	-1.357	-1.357	0.000	0.000	0.000	0.000
56	B	58	ILE	0	0.015	0.019	26.695	0.643	0.643	0.000	0.000	0.000	0.000
57	B	59	GLY	0	0.015	0.005	27.514	-0.893	-0.893	0.000	0.000	0.000	0.000
58	B	60	SER	0	-0.040	-0.023	28.097	-0.038	-0.038	0.000	0.000	0.000	0.000
59	B	61	GLN	0	-0.006	0.000	29.667	0.474	0.474	0.000	0.000	0.000	0.000
60	B	62	GLU	-1	-0.839	-0.906	32.085	-18.705	-18.705	0.000	0.000	0.000	0.000
61	B	63	MET	0	-0.073	-0.020	26.550	-0.035	-0.035	0.000	0.000	0.000	0.000
62	B	64	THR	0	0.027	0.005	31.880	0.624	0.624	0.000	0.000	0.000	0.000
63	B	65	GLY	0	0.045	0.011	32.160	-0.568	-0.568	0.000	0.000	0.000	0.000
64	B	66	LYS	1	0.883	0.923	32.337	16.506	16.506	0.000	0.000	0.000	0.000
65	B	67	VAL	0	-0.008	0.008	27.626	-0.556	-0.556	0.000	0.000	0.000	0.000
66	B	68	TRP	0	0.008	-0.006	27.741	-0.590	-0.590	0.000	0.000	0.000	0.000
67	B	69	LEU	0	0.001	0.007	27.720	-0.775	-0.775	0.000	0.000	0.000	0.000
68	B	70	LYS	1	0.873	0.939	25.289	23.023	23.023	0.000	0.000	0.000	0.000
69	B	71	LEU	0	0.001	-0.013	21.669	-0.954	-0.954	0.000	0.000	0.000	0.000
70	B	72	ALA	0	0.012	0.008	23.189	-1.127	-1.127	0.000	0.000	0.000	0.000
71	B	73	LYS	1	0.846	0.932	24.281	19.172	19.172	0.000	0.000	0.000	0.000
72	B	74	ARG	1	0.823	0.880	18.178	30.320	30.320	0.000	0.000	0.000	0.000
73	B	75	VAL	0	0.020	-0.007	18.830	-1.524	-1.524	0.000	0.000	0.000	0.000
74	B	76	ASN	0	0.015	0.016	19.537	-1.868	-1.868	0.000	0.000	0.000	0.000
75	B	77	GLU	-1	-0.891	-0.927	20.643	-27.308	-27.308	0.000	0.000	0.000	0.000
76	B	78	LEU	0	-0.027	-0.013	15.165	-1.610	-1.610	0.000	0.000	0.000	0.000
77	B	79	LEU	0	0.013	-0.004	15.331	-2.507	-2.507	0.000	0.000	0.000	0.000
78	B	80	ALA	0	-0.006	0.011	16.483	-0.633	-0.633	0.000	0.000	0.000	0.000
79	B	81	GLN	0	-0.056	-0.010	14.173	1.746	1.746	0.000	0.000	0.000	0.000
80	B	82	LYS	1	0.918	0.951	11.437	36.282	36.282	0.000	0.000	0.000	0.000
81	B	83	GLU	-1	-0.847	-0.942	9.302	-44.036	-44.036	0.000	0.000	0.000	0.000
82	B	84	THR	0	-0.093	-0.039	9.149	-6.037	-6.037	0.000	0.000	0.000	0.000
83	B	85	GLU	-1	-0.892	-0.935	6.062	-69.047	-69.047	0.000	0.000	0.000	0.000
84	B	86	ALA	0	-0.004	-0.006	9.905	4.038	4.038	0.000	0.000	0.000	0.000
85	B	87	VAL	0	-0.013	-0.009	11.850	-1.755	-1.755	0.000	0.000	0.000	0.000
86	B	88	ILE	0	-0.013	0.008	11.029	0.963	0.963	0.000	0.000	0.000	0.000
87	B	89	ILE	0	0.000	-0.004	14.941	0.446	0.446	0.000	0.000	0.000	0.000
88	B	90	THR	0	-0.005	0.010	16.487	0.407	0.407	0.000	0.000	0.000	0.000
89	B	91	HIS	0	-0.002	0.001	19.153	0.985	0.985	0.000	0.000	0.000	0.000
90	B	92	GLY	0	0.039	0.028	22.905	-0.050	-0.050	0.000	0.000	0.000	0.000
91	B	93	THR	0	0.040	0.004	25.450	0.399	0.399	0.000	0.000	0.000	0.000
92	B	94	ASP	-1	-0.852	-0.919	27.457	-19.465	-19.465	0.000	0.000	0.000	0.000
93	B	95	THR	0	0.070	0.024	29.688	0.023	0.023	0.000	0.000	0.000	0.000
94	B	96	MET	0	-0.058	-0.010	22.763	-0.259	-0.259	0.000	0.000	0.000	0.000
95	B	97	GLU	-1	-0.728	-0.857	26.458	-19.740	-19.740	0.000	0.000	0.000	0.000
96	B	98	GLU	-1	-0.893	-0.948	28.637	-18.608	-18.608	0.000	0.000	0.000	0.000
97	B	99	THR	0	0.007	-0.017	24.960	0.290	0.290	0.000	0.000	0.000	0.000
98	B	100	ALA	0	0.004	0.004	24.476	-0.541	-0.541	0.000	0.000	0.000	0.000
99	B	101	PHE	0	0.022	0.003	25.430	-0.381	-0.381	0.000	0.000	0.000	0.000
100	B	102	PHE	0	0.031	-0.002	27.865	0.115	0.115	0.000	0.000	0.000	0.000
101	B	103	LEU	0	0.005	-0.008	22.098	-0.064	-0.064	0.000	0.000	0.000	0.000
102	B	104	ASN	0	0.008	0.005	24.920	-1.111	-1.111	0.000	0.000	0.000	0.000
103	B	105	LEU	0	0.033	0.025	25.864	0.106	0.106	0.000	0.000	0.000	0.000
104	B	106	THR	0	-0.005	0.022	26.546	0.560	0.560	0.000	0.000	0.000	0.000
105	B	107	VAL	0	-0.002	0.003	20.697	-0.134	-0.134	0.000	0.000	0.000	0.000
106	B	108	LYS	1	0.806	0.910	23.645	21.706	21.706	0.000	0.000	0.000	0.000
107	B	109	SER	0	0.024	-0.005	17.758	-0.634	-0.634	0.000	0.000	0.000	0.000
108	B	110	GLN	0	-0.007	0.002	17.939	-0.464	-0.464	0.000	0.000	0.000	0.000
109	B	111	LYS	1	0.839	0.928	13.022	40.722	40.722	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.012	0.008	12.919	1.776	1.776	0.000	0.000	0.000	0.000
111	B	113	VAL	0	0.035	0.020	14.932	-1.367	-1.367	0.000	0.000	0.000	0.000
112	B	114	VAL	0	-0.021	-0.009	14.375	1.651	1.651	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.019	-0.003	17.153	-0.638	-0.638	0.000	0.000	0.000	0.000
114	B	116	VAL	0	0.010	0.003	16.145	0.019	0.019	0.000	0.000	0.000	0.000
115	B	117	GLY	0	0.074	0.014	19.461	0.375	0.375	0.000	0.000	0.000	0.000
116	B	118	ALA	0	-0.028	-0.016	21.230	-1.010	-1.010	0.000	0.000	0.000	0.000
117	B	119	MET	0	-0.062	-0.017	23.633	0.559	0.559	0.000	0.000	0.000	0.000
118	B	120	ARG	1	0.864	0.941	25.824	22.539	22.539	0.000	0.000	0.000	0.000
119	B	121	PRO	0	0.042	0.022	24.915	-0.937	-0.937	0.000	0.000	0.000	0.000
120	B	122	GLY	0	0.043	0.017	21.998	-0.136	-0.136	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.001	-0.011	22.413	-0.679	-0.679	0.000	0.000	0.000	0.000
122	B	124	SER	0	-0.042	-0.024	25.107	1.029	1.029	0.000	0.000	0.000	0.000
123	B	125	MET	0	0.043	0.018	25.257	-0.816	-0.816	0.000	0.000	0.000	0.000
124	B	126	SER	0	-0.001	-0.002	24.847	0.242	0.242	0.000	0.000	0.000	0.000
125	B	127	ALA	0	0.018	0.021	22.255	0.327	0.327	0.000	0.000	0.000	0.000
126	B	128	ASP	-1	-0.723	-0.861	22.119	-25.767	-25.767	0.000	0.000	0.000	0.000
127	B	129	GLY	0	0.020	0.008	20.070	-1.185	-1.185	0.000	0.000	0.000	0.000
128	B	130	PRO	0	-0.024	-0.029	16.475	-1.775	-1.775	0.000	0.000	0.000	0.000
129	B	131	MET	0	0.024	0.032	15.439	-3.038	-3.038	0.000	0.000	0.000	0.000
130	B	132	ASN	0	-0.027	-0.027	16.397	-1.591	-1.591	0.000	0.000	0.000	0.000
131	B	133	LEU	0	0.012	0.002	12.503	-1.012	-1.012	0.000	0.000	0.000	0.000
132	B	134	TYR	0	0.003	0.009	9.231	-3.846	-3.846	0.000	0.000	0.000	0.000
133	B	135	ASN	0	0.060	0.014	11.863	-4.067	-4.067	0.000	0.000	0.000	0.000
134	B	136	ALA	0	0.022	0.005	13.733	-0.726	-0.726	0.000	0.000	0.000	0.000
135	B	137	VAL	0	0.010	0.004	7.348	-0.865	-0.865	0.000	0.000	0.000	0.000
136	B	138	ASN	0	-0.009	-0.003	9.397	-1.613	-1.613	0.000	0.000	0.000	0.000
137	B	139	VAL	0	0.000	0.000	10.533	0.351	0.351	0.000	0.000	0.000	0.000
138	B	140	ALA	0	-0.005	0.012	10.438	0.948	0.948	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.022	-0.011	5.492	-0.585	-0.585	0.000	0.000	0.000	0.000
140	B	142	ASN	0	-0.015	0.007	8.510	0.777	0.777	0.000	0.000	0.000	0.000
141	B	143	LYS	1	1.011	0.994	11.233	38.603	38.603	0.000	0.000	0.000	0.000
142	B	144	ALA	0	-0.007	-0.001	12.571	1.765	1.765	0.000	0.000	0.000	0.000
143	B	145	SER	0	0.022	-0.014	14.116	2.941	2.941	0.000	0.000	0.000	0.000
144	B	146	THR	0	-0.010	0.001	14.376	0.537	0.537	0.000	0.000	0.000	0.000
145	B	147	ASN	0	-0.073	-0.043	16.541	1.194	1.194	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.884	0.964	19.383	29.912	29.912	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.002	0.029	21.121	1.244	1.244	0.000	0.000	0.000	0.000
148	B	150	VAL	0	-0.030	-0.018	20.419	-1.388	-1.388	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.016	-0.011	17.908	1.111	1.111	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.029	-0.004	20.351	-0.599	-0.599	0.000	0.000	0.000	0.000
151	B	153	VAL	0	-0.015	-0.006	16.743	0.262	0.262	0.000	0.000	0.000	0.000
152	B	154	MET	0	-0.018	-0.006	19.824	-0.585	-0.585	0.000	0.000	0.000	0.000
153	B	155	ASN	0	-0.031	-0.015	22.156	0.692	0.692	0.000	0.000	0.000	0.000
154	B	156	ASP	-1	-0.825	-0.913	20.291	-28.163	-28.163	0.000	0.000	0.000	0.000
155	B	157	GLU	-1	-0.861	-0.900	21.371	-22.695	-22.695	0.000	0.000	0.000	0.000
156	B	158	ILE	0	-0.020	-0.008	17.721	-0.915	-0.915	0.000	0.000	0.000	0.000
157	B	159	HIS	0	0.015	0.008	21.288	1.376	1.376	0.000	0.000	0.000	0.000
158	B	160	ALA	0	0.063	0.025	23.110	-0.954	-0.954	0.000	0.000	0.000	0.000
159	B	161	ALA	0	0.003	-0.002	24.448	0.837	0.837	0.000	0.000	0.000	0.000
160	B	162	ARG	1	0.736	0.830	26.092	18.763	18.763	0.000	0.000	0.000	0.000
161	B	163	GLU	-1	-0.796	-0.863	28.680	-18.252	-18.252	0.000	0.000	0.000	0.000
162	B	164	ALA	0	-0.015	-0.009	26.652	0.553	0.553	0.000	0.000	0.000	0.000
163	B	165	THR	0	-0.061	-0.049	28.786	0.540	0.540	0.000	0.000	0.000	0.000
164	B	166	LYS	1	0.852	0.921	30.174	19.682	19.682	0.000	0.000	0.000	0.000
165	B	167	LEU	0	0.026	0.016	31.792	0.583	0.583	0.000	0.000	0.000	0.000
166	B	168	ASN	0	-0.021	-0.006	33.434	0.250	0.250	0.000	0.000	0.000	0.000
167	B	169	THR	0	0.045	0.009	33.277	-0.388	-0.388	0.000	0.000	0.000	0.000
168	B	170	THR	0	-0.007	-0.019	32.629	-0.306	-0.306	0.000	0.000	0.000	0.000
169	B	171	ALA	0	-0.009	0.013	31.608	-0.370	-0.370	0.000	0.000	0.000	0.000
170	B	172	VAL	0	0.044	-0.003	26.245	-0.244	-0.244	0.000	0.000	0.000	0.000
171	B	173	ASN	0	-0.013	-0.004	26.951	-0.731	-0.731	0.000	0.000	0.000	0.000
172	B	174	ALA	0	-0.013	-0.004	28.876	0.493	0.493	0.000	0.000	0.000	0.000
173	B	175	PHE	0	-0.023	-0.014	26.668	0.304	0.304	0.000	0.000	0.000	0.000
174	B	176	ALA	0	0.024	0.015	28.740	-0.170	-0.170	0.000	0.000	0.000	0.000
175	B	177	SER	0	0.030	-0.013	28.060	-0.121	-0.121	0.000	0.000	0.000	0.000
176	B	178	PRO	0	-0.038	-0.013	30.861	0.155	0.155	0.000	0.000	0.000	0.000
177	B	179	ASN	0	0.007	0.007	34.335	0.581	0.581	0.000	0.000	0.000	0.000
178	B	180	THR	0	-0.060	-0.055	31.432	-0.046	-0.046	0.000	0.000	0.000	0.000
179	B	181	GLY	0	0.018	0.012	30.188	0.323	0.323	0.000	0.000	0.000	0.000
180	B	182	LYS	1	0.808	0.908	24.780	22.148	22.148	0.000	0.000	0.000	0.000
181	B	183	ILE	0	-0.006	0.000	21.640	0.290	0.290	0.000	0.000	0.000	0.000
182	B	184	GLY	0	0.039	0.006	21.170	-0.202	-0.202	0.000	0.000	0.000	0.000
183	B	185	THR	0	-0.010	0.004	20.830	1.166	1.166	0.000	0.000	0.000	0.000
184	B	186	VAL	0	-0.073	-0.040	14.930	-1.192	-1.192	0.000	0.000	0.000	0.000
185	B	187	TYR	0	0.043	0.037	18.017	0.384	0.384	0.000	0.000	0.000	0.000
186	B	188	TYR	0	0.028	0.004	16.186	-1.049	-1.049	0.000	0.000	0.000	0.000
187	B	189	GLY	0	0.028	0.013	13.089	-2.078	-2.078	0.000	0.000	0.000	0.000
188	B	190	LYS	1	0.821	0.913	13.271	30.579	30.579	0.000	0.000	0.000	0.000
189	B	191	VAL	0	-0.022	-0.018	13.312	2.009	2.009	0.000	0.000	0.000	0.000
190	B	192	GLU	-1	-0.911	-0.940	16.207	-29.608	-29.608	0.000	0.000	0.000	0.000
191	B	193	TYR	0	-0.024	-0.060	16.530	0.564	0.564	0.000	0.000	0.000	0.000
192	B	194	PHE	0	-0.026	-0.009	21.370	0.382	0.382	0.000	0.000	0.000	0.000
193	B	195	THR	0	-0.008	0.003	24.935	0.856	0.856	0.000	0.000	0.000	0.000
194	B	196	GLN	0	0.021	-0.010	23.496	-2.147	-2.147	0.000	0.000	0.000	0.000
195	B	197	SER	0	-0.001	0.006	25.701	1.083	1.083	0.000	0.000	0.000	0.000
196	B	198	VAL	0	0.003	-0.004	27.589	-0.385	-0.385	0.000	0.000	0.000	0.000
197	B	199	ARG	1	0.836	0.933	30.402	17.487	17.487	0.000	0.000	0.000	0.000
198	B	200	PRO	0	0.013	0.010	29.325	-0.865	-0.865	0.000	0.000	0.000	0.000
199	B	201	HIS	0	0.014	0.016	23.392	-0.058	-0.058	0.000	0.000	0.000	0.000
200	B	202	THR	0	0.010	-0.021	22.414	-0.181	-0.181	0.000	0.000	0.000	0.000
201	B	203	LEU	0	-0.028	-0.011	21.856	0.693	0.693	0.000	0.000	0.000	0.000
202	B	204	ALA	0	-0.034	-0.009	25.954	0.656	0.656	0.000	0.000	0.000	0.000
203	B	205	SER	0	-0.047	-0.029	28.773	0.998	0.998	0.000	0.000	0.000	0.000
204	B	206	GLU	-1	-0.830	-0.902	30.698	-16.928	-16.928	0.000	0.000	0.000	0.000
205	B	207	PHE	0	-0.008	-0.005	32.074	0.419	0.419	0.000	0.000	0.000	0.000
206	B	208	ASP	-1	-0.783	-0.882	30.143	-21.082	-21.082	0.000	0.000	0.000	0.000
207	B	209	ILE	0	-0.003	0.003	27.486	0.608	0.608	0.000	0.000	0.000	0.000
208	B	210	SER	0	-0.059	-0.058	29.973	0.287	0.287	0.000	0.000	0.000	0.000
209	B	211	LYS	1	0.886	0.940	31.023	18.370	18.370	0.000	0.000	0.000	0.000
210	B	212	ILE	0	0.031	0.028	33.621	0.545	0.545	0.000	0.000	0.000	0.000
211	B	213	GLU	-1	-0.875	-0.944	33.652	-18.776	-18.776	0.000	0.000	0.000	0.000
212	B	214	GLU	-1	-0.858	-0.923	35.666	-16.726	-16.726	0.000	0.000	0.000	0.000
213	B	215	LEU	0	-0.016	0.001	33.187	0.011	0.011	0.000	0.000	0.000	0.000
214	B	216	PRO	0	-0.007	0.010	37.662	0.322	0.322	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.822	0.874	40.382	13.633	13.633	0.000	0.000	0.000	0.000
216	B	218	VAL	0	0.027	0.017	40.441	0.274	0.274	0.000	0.000	0.000	0.000
217	B	219	ASP	-1	-0.797	-0.852	41.549	-14.360	-14.360	0.000	0.000	0.000	0.000
218	B	220	ILE	0	-0.003	-0.013	39.231	-0.082	-0.082	0.000	0.000	0.000	0.000
219	B	221	LEU	0	-0.029	0.000	43.940	0.169	0.169	0.000	0.000	0.000	0.000
220	B	222	TYR	0	0.016	0.004	43.977	-0.004	-0.004	0.000	0.000	0.000	0.000
221	B	223	ALA	0	0.048	0.044	47.519	0.249	0.249	0.000	0.000	0.000	0.000
222	B	224	HIS	1	0.749	0.868	50.450	11.680	11.680	0.000	0.000	0.000	0.000
223	B	225	PRO	0	0.057	0.020	53.232	0.080	0.080	0.000	0.000	0.000	0.000
224	B	226	ASP	-1	-0.885	-0.931	56.807	-10.523	-10.523	0.000	0.000	0.000	0.000
225	B	227	ASP	-1	-0.859	-0.932	53.286	-12.148	-12.148	0.000	0.000	0.000	0.000
226	B	228	THR	0	-0.012	-0.018	55.554	0.213	0.213	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.823	-0.924	55.659	-10.944	-10.944	0.000	0.000	0.000	0.000
228	B	230	VAL	0	0.002	-0.003	56.008	-0.179	-0.179	0.000	0.000	0.000	0.000
229	B	231	LEU	0	0.022	0.009	51.178	-0.122	-0.122	0.000	0.000	0.000	0.000
230	B	232	VAL	0	0.005	0.005	51.731	-0.256	-0.256	0.000	0.000	0.000	0.000
231	B	233	ASN	0	-0.024	-0.022	52.873	-0.174	-0.174	0.000	0.000	0.000	0.000
232	B	234	ALA	0	-0.005	0.003	52.565	-0.016	-0.016	0.000	0.000	0.000	0.000
233	B	235	ALA	0	0.017	0.006	48.566	-0.121	-0.121	0.000	0.000	0.000	0.000
234	B	236	LEU	0	-0.018	-0.009	50.037	-0.152	-0.152	0.000	0.000	0.000	0.000
235	B	237	GLN	0	-0.022	-0.019	52.382	-0.011	-0.011	0.000	0.000	0.000	0.000
236	B	238	ALA	0	-0.044	-0.005	49.063	-0.010	-0.010	0.000	0.000	0.000	0.000
237	B	239	GLY	0	0.005	0.002	48.535	-0.314	-0.314	0.000	0.000	0.000	0.000
238	B	240	ALA	0	-0.056	-0.028	46.500	-0.301	-0.301	0.000	0.000	0.000	0.000
239	B	241	LYS	1	0.933	0.958	44.497	13.889	13.889	0.000	0.000	0.000	0.000
240	B	242	GLY	0	0.043	0.022	44.726	0.096	0.096	0.000	0.000	0.000	0.000
241	B	243	ILE	0	-0.032	-0.024	45.271	-0.104	-0.104	0.000	0.000	0.000	0.000
242	B	244	ILE	0	0.009	0.017	40.797	0.109	0.109	0.000	0.000	0.000	0.000
243	B	245	HIS	0	0.033	0.012	44.295	0.117	0.117	0.000	0.000	0.000	0.000
244	B	246	ALA	0	0.021	0.006	43.852	-0.075	-0.075	0.000	0.000	0.000	0.000
245	B	247	GLY	0	0.049	0.020	45.631	0.186	0.186	0.000	0.000	0.000	0.000
246	B	248	MET	0	-0.034	-0.027	47.744	-0.238	-0.238	0.000	0.000	0.000	0.000
247	B	249	GLY	0	0.031	0.023	49.026	0.127	0.127	0.000	0.000	0.000	0.000
248	B	250	ASN	0	0.036	0.028	47.422	-0.577	-0.577	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.065	0.023	47.750	0.069	0.069	0.000	0.000	0.000	0.000
250	B	252	ASN	0	-0.038	-0.026	48.337	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	253	PRO	0	0.017	0.014	52.127	-0.099	-0.099	0.000	0.000	0.000	0.000
252	B	254	PHE	0	0.035	0.018	53.620	0.176	0.176	0.000	0.000	0.000	0.000
253	B	255	PRO	0	0.032	0.000	56.576	-0.043	-0.043	0.000	0.000	0.000	0.000
254	B	256	LEU	0	-0.018	0.005	59.594	0.003	0.003	0.000	0.000	0.000	0.000
255	B	257	THR	0	0.027	0.003	53.863	-0.051	-0.051	0.000	0.000	0.000	0.000
256	B	258	GLN	0	0.026	0.016	55.503	-0.291	-0.291	0.000	0.000	0.000	0.000
257	B	259	ASN	0	0.032	0.012	56.543	-0.101	-0.101	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.001	0.005	56.317	0.024	0.024	0.000	0.000	0.000	0.000
259	B	261	LEU	0	-0.006	-0.001	50.734	-0.118	-0.118	0.000	0.000	0.000	0.000
260	B	262	GLU	-1	-0.826	-0.899	54.175	-10.715	-10.715	0.000	0.000	0.000	0.000
261	B	263	LYS	1	0.892	0.940	56.654	10.478	10.478	0.000	0.000	0.000	0.000
262	B	264	ALA	0	0.025	0.024	52.216	0.024	0.024	0.000	0.000	0.000	0.000
263	B	265	ALA	0	0.039	0.024	52.690	-0.072	-0.072	0.000	0.000	0.000	0.000
264	B	266	LYS	1	0.796	0.882	53.669	10.596	10.596	0.000	0.000	0.000	0.000
265	B	267	SER	0	-0.070	-0.038	55.050	0.184	0.184	0.000	0.000	0.000	0.000
266	B	268	GLY	0	-0.011	0.003	52.694	-0.091	-0.091	0.000	0.000	0.000	0.000
267	B	269	VAL	0	-0.047	-0.008	48.454	-0.292	-0.292	0.000	0.000	0.000	0.000
268	B	270	VAL	0	0.016	-0.004	45.520	0.128	0.128	0.000	0.000	0.000	0.000
269	B	271	VAL	0	-0.018	0.005	46.667	-0.298	-0.298	0.000	0.000	0.000	0.000
270	B	272	ALA	0	0.007	-0.003	43.927	0.036	0.036	0.000	0.000	0.000	0.000
271	B	273	ARG	1	0.768	0.856	45.708	12.708	12.708	0.000	0.000	0.000	0.000
272	B	274	SER	0	0.026	0.034	41.215	-0.281	-0.281	0.000	0.000	0.000	0.000
273	B	275	SER	0	0.028	-0.008	42.979	0.371	0.371	0.000	0.000	0.000	0.000
274	B	276	ARG	1	0.844	0.913	42.845	12.471	12.471	0.000	0.000	0.000	0.000
275	B	277	VAL	0	-0.052	-0.026	43.673	-0.097	-0.097	0.000	0.000	0.000	0.000
276	B	278	GLY	0	0.003	0.009	39.829	-0.069	-0.069	0.000	0.000	0.000	0.000
277	B	279	SER	0	-0.063	-0.025	38.351	-0.456	-0.456	0.000	0.000	0.000	0.000
278	B	280	GLY	0	0.030	0.018	39.375	0.431	0.431	0.000	0.000	0.000	0.000
279	B	281	SER	0	-0.018	-0.028	40.133	-0.381	-0.381	0.000	0.000	0.000	0.000
280	B	282	THR	0	-0.028	-0.006	42.288	0.380	0.380	0.000	0.000	0.000	0.000
281	B	283	THR	0	-0.001	-0.009	44.800	-0.113	-0.113	0.000	0.000	0.000	0.000
282	B	284	GLN	0	0.005	-0.008	45.532	0.379	0.379	0.000	0.000	0.000	0.000
283	B	285	GLU	-1	-0.936	-0.976	48.890	-12.218	-12.218	0.000	0.000	0.000	0.000
284	B	286	ALA	0	-0.033	0.003	50.579	0.072	0.072	0.000	0.000	0.000	0.000
285	B	287	GLU	-1	-0.900	-0.948	52.665	-11.212	-11.212	0.000	0.000	0.000	0.000
286	B	288	VAL	0	-0.042	-0.012	52.275	0.202	0.202	0.000	0.000	0.000	0.000
287	B	289	ASP	-1	-0.825	-0.918	53.595	-11.319	-11.319	0.000	0.000	0.000	0.000
288	B	290	ASP	-1	-0.754	-0.864	50.200	-12.578	-12.578	0.000	0.000	0.000	0.000
289	B	291	LYS	1	0.944	0.975	52.612	11.035	11.035	0.000	0.000	0.000	0.000
290	B	292	LYS	1	0.886	0.942	54.207	10.365	10.365	0.000	0.000	0.000	0.000
291	B	293	LEU	0	-0.020	-0.009	55.087	0.158	0.158	0.000	0.000	0.000	0.000
292	B	294	GLY	0	-0.013	0.006	53.663	-0.026	-0.026	0.000	0.000	0.000	0.000
293	B	295	PHE	0	-0.048	-0.021	50.064	-0.173	-0.173	0.000	0.000	0.000	0.000
294	B	296	VAL	0	0.005	0.006	44.075	0.040	0.040	0.000	0.000	0.000	0.000
295	B	297	ALA	0	0.015	0.025	46.000	-0.045	-0.045	0.000	0.000	0.000	0.000
296	B	298	THR	0	-0.048	-0.070	40.681	-0.319	-0.319	0.000	0.000	0.000	0.000
297	B	299	GLU	-1	-0.788	-0.861	40.370	-14.915	-14.915	0.000	0.000	0.000	0.000
298	B	300	SER	0	-0.022	0.012	37.180	-0.039	-0.039	0.000	0.000	0.000	0.000
299	B	301	LEU	0	0.019	-0.002	34.259	-0.667	-0.667	0.000	0.000	0.000	0.000
300	B	302	ASN	0	0.001	0.011	34.091	0.395	0.395	0.000	0.000	0.000	0.000
301	B	303	PRO	0	0.052	0.008	37.699	-0.157	-0.157	0.000	0.000	0.000	0.000
302	B	304	GLN	0	0.040	0.025	34.401	0.567	0.567	0.000	0.000	0.000	0.000
303	B	305	LYS	1	0.824	0.887	30.801	19.293	19.293	0.000	0.000	0.000	0.000
304	B	306	ALA	0	0.029	0.024	34.464	-0.066	-0.066	0.000	0.000	0.000	0.000
305	B	307	ARG	1	0.936	0.963	36.120	16.866	16.866	0.000	0.000	0.000	0.000
306	B	308	VAL	0	-0.029	-0.009	31.465	0.066	0.066	0.000	0.000	0.000	0.000
307	B	309	LEU	0	-0.001	0.005	34.805	-0.137	-0.137	0.000	0.000	0.000	0.000
308	B	310	LEU	0	0.003	0.010	35.922	0.154	0.154	0.000	0.000	0.000	0.000
309	B	311	MET	0	-0.058	-0.030	36.315	0.129	0.129	0.000	0.000	0.000	0.000
310	B	312	LEU	0	0.016	0.012	31.689	0.028	0.028	0.000	0.000	0.000	0.000
311	B	313	ALA	0	0.009	0.020	36.176	0.158	0.158	0.000	0.000	0.000	0.000
312	B	314	LEU	0	-0.003	-0.014	39.239	0.262	0.262	0.000	0.000	0.000	0.000
313	B	315	THR	0	-0.132	-0.071	36.321	0.093	0.093	0.000	0.000	0.000	0.000
314	B	316	LYS	1	0.819	0.920	36.170	16.910	16.910	0.000	0.000	0.000	0.000
315	B	317	THR	0	-0.001	-0.003	41.103	0.484	0.484	0.000	0.000	0.000	0.000
316	B	318	SER	0	0.021	-0.001	44.103	-0.142	-0.142	0.000	0.000	0.000	0.000
317	B	319	ASP	-1	-0.850	-0.918	46.788	-12.679	-12.679	0.000	0.000	0.000	0.000
318	B	320	ARG	1	0.913	0.952	46.689	12.292	12.292	0.000	0.000	0.000	0.000
319	B	321	GLU	-1	-0.949	-0.964	47.527	-12.868	-12.868	0.000	0.000	0.000	0.000
320	B	322	ALA	0	0.005	-0.008	43.992	-0.307	-0.307	0.000	0.000	0.000	0.000
321	B	323	ILE	0	-0.003	-0.001	42.166	-0.439	-0.439	0.000	0.000	0.000	0.000
322	B	324	GLN	0	0.009	0.013	42.402	-0.077	-0.077	0.000	0.000	0.000	0.000
323	B	325	LYS	1	0.937	0.977	39.275	15.278	15.278	0.000	0.000	0.000	0.000
324	B	326	ILE	0	-0.036	-0.002	37.466	-0.403	-0.403	0.000	0.000	0.000	0.000
325	B	327	PHE	0	-0.016	-0.018	38.267	-0.473	-0.473	0.000	0.000	0.000	0.000
326	B	328	SER	0	-0.011	-0.027	38.883	-0.174	-0.174	0.000	0.000	0.000	0.000
327	B	329	THR	0	-0.125	-0.070	35.452	-0.039	-0.039	0.000	0.000	0.000	0.000
328	B	330	TYR	-1	-0.819	-0.898	32.283	-18.752	-18.752	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:LYS)