FMO DATABASE

FMODB ID: 649LZ

Calculation Name: 5HQJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: alpha-d-arabinopyranose | chloride ion

Ligand 3-letter code: 64K | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HQJ

Chain ID: A

ChEMBL ID:

UniProt ID: B1G1H7

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	289
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3775987.815518
FMO2-HF: Nuclear repulsion	3667817.029596
FMO2-HF: Total energy	-108170.785923
FMO2-MP2: Total energy	-108484.737372

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:25:MET)

Summations of interaction energy for fragment #1(A:25:MET)

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.
-94.813	-87.562	5.523	-3.77	-9.003	-0.037

Interaction energy analysis for fragmet #1(A:25:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.914

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	27	ASP	-1	-0.774	-0.882	2.857	-38.664	-35.898	0.276	-1.304	-1.737	-0.009
4	A	28	ALA	0	-0.006	-0.007	5.206	1.819	1.889	-0.001	-0.004	-0.065	0.000
263	A	287	GLN	0	-0.107	-0.059	2.270	-7.564	-5.720	3.629	-1.367	-4.106	-0.003
264	A	288	GLY	0	-0.018	0.003	2.556	-10.501	-9.134	1.271	-0.634	-2.004	-0.021
265	A	289	GLN	0	-0.013	-0.012	3.054	-1.560	-0.356	0.348	-0.461	-1.091	-0.004
5	A	29	LYS	1	0.903	0.942	6.906	28.332	28.332	0.000	0.000	0.000	0.000
6	A	30	ASP	-1	-0.882	-0.939	8.035	-28.109	-28.109	0.000	0.000	0.000	0.000
7	A	31	ILE	0	-0.089	-0.031	4.819	-1.069	-1.069	0.000	0.000	0.000	0.000
8	A	32	SER	0	-0.019	-0.010	8.910	3.116	3.116	0.000	0.000	0.000	0.000
9	A	33	VAL	0	0.013	-0.001	11.284	-0.640	-0.640	0.000	0.000	0.000	0.000
10	A	34	ALA	0	-0.012	-0.013	13.975	1.212	1.212	0.000	0.000	0.000	0.000
11	A	35	VAL	0	-0.017	-0.011	17.637	-0.206	-0.206	0.000	0.000	0.000	0.000
12	A	36	ILE	0	0.019	0.018	19.942	0.557	0.557	0.000	0.000	0.000	0.000
13	A	37	PRO	0	-0.020	0.012	23.365	0.006	0.006	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.849	0.925	26.495	9.841	9.841	0.000	0.000	0.000	0.000
15	A	39	VAL	0	0.031	0.014	29.617	0.164	0.164	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.019	0.013	30.793	-0.200	-0.200	0.000	0.000	0.000	0.000
17	A	41	VAL	0	0.004	0.008	31.975	0.332	0.332	0.000	0.000	0.000	0.000
18	A	42	PRO	0	0.049	0.001	32.089	-0.279	-0.279	0.000	0.000	0.000	0.000
19	A	43	PHE	0	0.007	0.010	28.342	-0.098	-0.098	0.000	0.000	0.000	0.000
20	A	44	PHE	0	0.010	-0.011	26.642	-0.284	-0.284	0.000	0.000	0.000	0.000
21	A	45	ASP	-1	-0.883	-0.926	26.903	-10.375	-10.375	0.000	0.000	0.000	0.000
22	A	46	ASP	-1	-0.854	-0.936	27.082	-10.354	-10.354	0.000	0.000	0.000	0.000
23	A	47	CYS	0	-0.060	-0.008	23.871	-0.267	-0.267	0.000	0.000	0.000	0.000
24	A	48	ASN	0	0.024	0.027	22.533	-1.160	-1.160	0.000	0.000	0.000	0.000
25	A	49	LYS	1	0.973	0.993	22.383	10.030	10.030	0.000	0.000	0.000	0.000
26	A	50	GLY	0	0.012	0.012	21.960	-0.286	-0.286	0.000	0.000	0.000	0.000
27	A	51	ALA	0	-0.010	0.001	18.321	-0.568	-0.568	0.000	0.000	0.000	0.000
28	A	52	LYS	1	0.802	0.884	17.621	13.138	13.138	0.000	0.000	0.000	0.000
29	A	53	THR	0	-0.032	-0.026	18.479	-0.239	-0.239	0.000	0.000	0.000	0.000
30	A	54	ALA	0	0.014	0.013	15.046	-0.277	-0.277	0.000	0.000	0.000	0.000
31	A	55	ALA	0	-0.029	-0.016	13.804	-1.070	-1.070	0.000	0.000	0.000	0.000
32	A	56	ASP	-1	-0.793	-0.886	13.898	-15.477	-15.477	0.000	0.000	0.000	0.000
33	A	57	LYS	1	0.904	0.956	14.182	16.677	16.677	0.000	0.000	0.000	0.000
34	A	58	ALA	0	-0.032	-0.016	10.049	-0.414	-0.414	0.000	0.000	0.000	0.000
35	A	59	GLY	0	-0.005	0.008	10.087	-1.647	-1.647	0.000	0.000	0.000	0.000
36	A	60	VAL	0	-0.052	-0.012	8.872	-0.920	-0.920	0.000	0.000	0.000	0.000
37	A	61	LYS	1	0.899	0.945	11.502	18.416	18.416	0.000	0.000	0.000	0.000
38	A	62	TYR	0	0.051	0.009	14.095	-0.508	-0.508	0.000	0.000	0.000	0.000
39	A	63	GLN	0	-0.073	-0.042	16.536	0.267	0.267	0.000	0.000	0.000	0.000
40	A	64	TRP	0	0.073	0.045	19.605	-0.320	-0.320	0.000	0.000	0.000	0.000
41	A	65	VAL	0	-0.015	-0.023	21.614	0.303	0.303	0.000	0.000	0.000	0.000
42	A	66	VAL	0	0.020	0.003	24.344	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	67	PRO	0	-0.009	0.007	27.285	0.202	0.202	0.000	0.000	0.000	0.000
44	A	68	GLN	0	0.059	0.012	30.076	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	69	ASN	0	-0.010	-0.007	33.428	0.056	0.056	0.000	0.000	0.000	0.000
46	A	70	THR	0	0.043	0.012	33.240	-0.245	-0.245	0.000	0.000	0.000	0.000
47	A	71	GLN	0	-0.028	-0.001	34.216	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	72	GLY	0	0.053	0.039	31.018	0.060	0.060	0.000	0.000	0.000	0.000
49	A	73	SER	0	0.028	-0.007	30.189	-0.282	-0.282	0.000	0.000	0.000	0.000
50	A	74	THR	0	-0.021	-0.021	30.405	-0.237	-0.237	0.000	0.000	0.000	0.000
51	A	75	GLN	0	-0.013	-0.019	26.683	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	76	VAL	0	-0.003	0.004	25.680	-0.543	-0.543	0.000	0.000	0.000	0.000
53	A	77	GLN	0	0.016	0.008	25.590	-0.362	-0.362	0.000	0.000	0.000	0.000
54	A	78	ILE	0	0.030	0.018	23.150	-0.406	-0.406	0.000	0.000	0.000	0.000
55	A	79	ILE	0	-0.006	-0.009	20.168	-0.657	-0.657	0.000	0.000	0.000	0.000
56	A	80	GLU	-1	-0.834	-0.896	21.006	-12.551	-12.551	0.000	0.000	0.000	0.000
57	A	81	ASP	-1	-0.834	-0.906	22.174	-13.112	-13.112	0.000	0.000	0.000	0.000
58	A	82	LEU	0	-0.074	-0.035	18.003	-0.541	-0.541	0.000	0.000	0.000	0.000
59	A	83	ILE	0	0.001	0.002	17.314	-1.084	-1.084	0.000	0.000	0.000	0.000
60	A	84	SER	0	-0.062	-0.024	17.842	-0.820	-0.820	0.000	0.000	0.000	0.000
61	A	85	ARG	1	0.820	0.893	18.152	14.637	14.637	0.000	0.000	0.000	0.000
62	A	86	HIS	0	-0.037	-0.006	13.284	-1.385	-1.385	0.000	0.000	0.000	0.000
63	A	87	VAL	0	-0.027	-0.005	12.902	-1.641	-1.641	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.746	-0.855	8.324	-33.847	-33.847	0.000	0.000	0.000	0.000
65	A	89	GLY	0	0.000	-0.009	10.501	-0.758	-0.758	0.000	0.000	0.000	0.000
66	A	90	ILE	0	-0.011	-0.005	12.731	1.101	1.101	0.000	0.000	0.000	0.000
67	A	91	ALA	0	0.024	0.021	16.517	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	92	ILE	0	-0.022	-0.019	18.572	0.532	0.532	0.000	0.000	0.000	0.000
69	A	93	SER	0	-0.003	0.006	22.407	0.119	0.119	0.000	0.000	0.000	0.000
70	A	94	VAL	0	0.000	-0.003	25.526	0.203	0.203	0.000	0.000	0.000	0.000
71	A	95	ASN	0	-0.034	-0.021	27.989	0.542	0.542	0.000	0.000	0.000	0.000
72	A	96	GLU	-1	-0.748	-0.866	31.197	-9.125	-9.125	0.000	0.000	0.000	0.000
73	A	97	PRO	0	-0.035	-0.009	29.420	-0.266	-0.266	0.000	0.000	0.000	0.000
74	A	98	LYS	1	0.936	0.972	29.025	8.786	8.786	0.000	0.000	0.000	0.000
75	A	99	SER	0	-0.069	-0.051	30.215	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	100	VAL	0	0.007	0.000	24.826	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	101	GLU	-1	-0.894	-0.953	25.354	-11.363	-11.363	0.000	0.000	0.000	0.000
78	A	102	SER	0	0.006	-0.013	24.502	-0.440	-0.440	0.000	0.000	0.000	0.000
79	A	103	VAL	0	-0.010	0.002	22.655	-0.324	-0.324	0.000	0.000	0.000	0.000
80	A	104	MET	0	-0.003	0.008	20.601	-0.451	-0.451	0.000	0.000	0.000	0.000
81	A	105	LYS	1	0.967	1.003	19.490	13.030	13.030	0.000	0.000	0.000	0.000
82	A	106	ARG	1	0.845	0.904	19.799	12.331	12.331	0.000	0.000	0.000	0.000
83	A	107	ALA	0	0.026	0.020	16.991	-0.629	-0.629	0.000	0.000	0.000	0.000
84	A	108	GLU	-1	-0.915	-0.956	15.393	-18.050	-18.050	0.000	0.000	0.000	0.000
85	A	109	GLN	0	-0.058	-0.043	15.126	-0.779	-0.779	0.000	0.000	0.000	0.000
86	A	110	SER	0	-0.058	-0.026	15.335	0.021	0.021	0.000	0.000	0.000	0.000
87	A	111	GLY	0	-0.015	-0.001	11.435	-1.415	-1.415	0.000	0.000	0.000	0.000
88	A	112	ILE	0	-0.023	0.006	10.700	-2.336	-2.336	0.000	0.000	0.000	0.000
89	A	113	LYS	1	0.833	0.921	8.162	32.063	32.063	0.000	0.000	0.000	0.000
90	A	114	VAL	0	0.051	0.021	12.382	0.899	0.899	0.000	0.000	0.000	0.000
91	A	115	LEU	0	-0.039	0.010	14.664	0.085	0.085	0.000	0.000	0.000	0.000
92	A	116	THR	0	-0.020	-0.045	18.029	0.265	0.265	0.000	0.000	0.000	0.000
93	A	117	TYR	0	0.001	-0.024	21.172	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	118	ASP	-1	-0.743	-0.873	23.067	-10.106	-10.106	0.000	0.000	0.000	0.000
95	A	119	SER	0	-0.118	-0.072	26.553	0.571	0.571	0.000	0.000	0.000	0.000
96	A	120	ASP	-1	-0.697	-0.811	24.731	-12.812	-12.812	0.000	0.000	0.000	0.000
97	A	121	SER	0	0.004	-0.026	25.253	0.357	0.357	0.000	0.000	0.000	0.000
98	A	122	PRO	0	0.015	0.018	25.332	-0.428	-0.428	0.000	0.000	0.000	0.000
99	A	123	LYS	1	0.902	0.953	26.496	10.618	10.618	0.000	0.000	0.000	0.000
100	A	124	SER	0	0.030	-0.004	22.823	-0.368	-0.368	0.000	0.000	0.000	0.000
101	A	125	GLY	0	-0.053	-0.026	21.158	-0.291	-0.291	0.000	0.000	0.000	0.000
102	A	126	ARG	1	0.718	0.852	18.994	12.666	12.666	0.000	0.000	0.000	0.000
103	A	127	SER	0	0.018	-0.010	15.211	0.490	0.490	0.000	0.000	0.000	0.000
104	A	128	MET	0	-0.035	-0.016	15.611	-0.122	-0.122	0.000	0.000	0.000	0.000
105	A	129	TYR	0	-0.021	-0.004	18.913	-0.107	-0.107	0.000	0.000	0.000	0.000
106	A	130	ILE	0	-0.008	-0.008	17.073	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	131	GLY	0	0.063	-0.003	21.680	0.124	0.124	0.000	0.000	0.000	0.000
108	A	132	THR	0	-0.021	-0.007	25.208	0.020	0.020	0.000	0.000	0.000	0.000
109	A	133	ASN	0	0.040	0.036	28.712	0.095	0.095	0.000	0.000	0.000	0.000
110	A	134	ASN	0	0.035	0.013	29.927	0.434	0.434	0.000	0.000	0.000	0.000
111	A	135	GLU	-1	-0.811	-0.869	33.045	-7.895	-7.895	0.000	0.000	0.000	0.000
112	A	136	GLN	0	0.030	0.018	33.637	0.420	0.420	0.000	0.000	0.000	0.000
113	A	137	ALA	0	0.026	0.020	33.936	0.220	0.220	0.000	0.000	0.000	0.000
114	A	138	GLY	0	0.026	0.005	35.923	0.205	0.205	0.000	0.000	0.000	0.000
115	A	139	ALA	0	0.000	-0.003	38.670	0.234	0.234	0.000	0.000	0.000	0.000
116	A	140	THR	0	0.011	-0.002	37.702	0.174	0.174	0.000	0.000	0.000	0.000
117	A	141	MET	0	-0.042	0.003	39.680	0.140	0.140	0.000	0.000	0.000	0.000
118	A	142	ALA	0	-0.012	0.000	42.055	0.195	0.195	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.882	-0.936	42.147	-6.983	-6.983	0.000	0.000	0.000	0.000
120	A	144	THR	0	-0.055	-0.031	42.806	0.150	0.150	0.000	0.000	0.000	0.000
121	A	145	MET	0	-0.021	-0.003	45.485	0.194	0.194	0.000	0.000	0.000	0.000
122	A	146	GLY	0	0.016	0.000	47.890	0.154	0.154	0.000	0.000	0.000	0.000
123	A	147	LYS	1	0.914	0.956	47.856	6.314	6.314	0.000	0.000	0.000	0.000
124	A	148	ALA	0	-0.020	-0.001	49.479	0.117	0.117	0.000	0.000	0.000	0.000
125	A	149	LEU	0	-0.015	-0.015	51.261	0.127	0.127	0.000	0.000	0.000	0.000
126	A	150	ASN	0	-0.064	-0.026	53.587	0.110	0.110	0.000	0.000	0.000	0.000
127	A	151	GLY	0	0.010	0.004	53.243	0.080	0.080	0.000	0.000	0.000	0.000
128	A	152	GLN	0	-0.047	-0.025	54.244	0.066	0.066	0.000	0.000	0.000	0.000
129	A	153	GLY	0	0.032	0.007	55.886	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	154	GLU	-1	-0.893	-0.947	55.188	-5.474	-5.474	0.000	0.000	0.000	0.000
131	A	155	VAL	0	0.021	0.004	50.177	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	156	ALA	0	0.013	0.011	50.313	0.016	0.016	0.000	0.000	0.000	0.000
133	A	157	ILE	0	-0.030	-0.016	44.077	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	158	ILE	0	0.030	0.019	44.153	0.038	0.038	0.000	0.000	0.000	0.000
135	A	159	THR	0	0.011	-0.005	40.046	-0.218	-0.218	0.000	0.000	0.000	0.000
136	A	160	GLY	0	0.123	0.085	38.522	0.150	0.150	0.000	0.000	0.000	0.000
137	A	161	GLN	0	0.015	-0.002	34.357	0.318	0.318	0.000	0.000	0.000	0.000
138	A	162	LEU	0	0.054	0.005	37.875	-0.147	-0.147	0.000	0.000	0.000	0.000
139	A	163	GLY	0	0.000	0.016	36.563	0.020	0.020	0.000	0.000	0.000	0.000
140	A	164	ALA	0	-0.006	0.004	33.584	-0.231	-0.231	0.000	0.000	0.000	0.000
141	A	165	VAL	0	0.002	0.003	30.763	0.236	0.236	0.000	0.000	0.000	0.000
142	A	166	ASN	0	0.037	0.031	30.409	0.473	0.473	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.015	0.005	32.718	0.193	0.193	0.000	0.000	0.000	0.000
144	A	168	ASN	0	-0.010	-0.023	36.287	0.421	0.421	0.000	0.000	0.000	0.000
145	A	169	GLU	-1	-0.859	-0.944	31.925	-9.499	-9.499	0.000	0.000	0.000	0.000
146	A	170	ARG	1	0.836	0.930	31.946	9.283	9.283	0.000	0.000	0.000	0.000
147	A	171	ILE	0	0.001	-0.003	37.781	0.247	0.247	0.000	0.000	0.000	0.000
148	A	172	ALA	0	-0.020	-0.007	38.850	0.212	0.212	0.000	0.000	0.000	0.000
149	A	173	GLY	0	0.034	0.008	39.103	0.149	0.149	0.000	0.000	0.000	0.000
150	A	174	ILE	0	-0.050	-0.013	39.970	0.159	0.159	0.000	0.000	0.000	0.000
151	A	175	LYS	1	0.898	0.937	42.961	6.937	6.937	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.825	0.896	39.131	7.925	7.925	0.000	0.000	0.000	0.000
153	A	177	GLY	0	0.007	0.005	43.414	0.088	0.088	0.000	0.000	0.000	0.000
154	A	178	LEU	0	-0.003	-0.026	44.436	0.132	0.132	0.000	0.000	0.000	0.000
155	A	179	ALA	0	-0.030	0.002	47.498	0.151	0.151	0.000	0.000	0.000	0.000
156	A	180	LYS	1	0.862	0.939	43.522	6.981	6.981	0.000	0.000	0.000	0.000
157	A	181	TYR	0	-0.014	0.003	47.540	0.068	0.068	0.000	0.000	0.000	0.000
158	A	182	PRO	0	0.016	0.006	52.510	0.006	0.006	0.000	0.000	0.000	0.000
159	A	183	GLY	0	0.047	0.034	55.581	0.078	0.078	0.000	0.000	0.000	0.000
160	A	184	ILE	0	-0.052	-0.005	51.096	0.023	0.023	0.000	0.000	0.000	0.000
161	A	185	LYS	1	0.945	0.970	53.793	5.651	5.651	0.000	0.000	0.000	0.000
162	A	186	VAL	0	0.013	0.004	48.405	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	187	VAL	0	-0.070	-0.032	51.646	0.043	0.043	0.000	0.000	0.000	0.000
164	A	188	GLU	-1	-0.812	-0.893	50.804	-5.964	-5.964	0.000	0.000	0.000	0.000
165	A	189	THR	0	-0.039	-0.035	45.564	-0.131	-0.131	0.000	0.000	0.000	0.000
166	A	190	GLN	0	-0.014	0.007	47.017	0.077	0.077	0.000	0.000	0.000	0.000
167	A	191	GLY	0	0.031	0.018	43.624	-0.118	-0.118	0.000	0.000	0.000	0.000
168	A	192	THR	0	-0.018	-0.039	42.451	0.106	0.106	0.000	0.000	0.000	0.000
169	A	193	ASP	-1	-0.906	-0.959	39.827	-7.510	-7.510	0.000	0.000	0.000	0.000
170	A	194	ASP	-1	-0.838	-0.894	36.810	-8.425	-8.425	0.000	0.000	0.000	0.000
171	A	195	ASP	-1	-0.870	-0.912	39.816	-7.115	-7.115	0.000	0.000	0.000	0.000
172	A	196	LEU	0	0.016	-0.008	42.512	0.141	0.141	0.000	0.000	0.000	0.000
173	A	197	ALA	0	0.000	0.008	44.518	0.154	0.154	0.000	0.000	0.000	0.000
174	A	198	ARG	1	0.874	0.940	42.938	7.300	7.300	0.000	0.000	0.000	0.000
175	A	199	GLY	0	0.034	0.001	45.719	0.088	0.088	0.000	0.000	0.000	0.000
176	A	200	VAL	0	-0.022	-0.021	46.542	0.088	0.088	0.000	0.000	0.000	0.000
177	A	201	SER	0	0.002	-0.007	49.714	0.136	0.136	0.000	0.000	0.000	0.000
178	A	202	VAL	0	-0.023	0.007	48.003	0.121	0.121	0.000	0.000	0.000	0.000
179	A	203	VAL	0	0.038	0.019	48.440	0.110	0.110	0.000	0.000	0.000	0.000
180	A	204	GLU	-1	-0.886	-0.943	51.272	-5.604	-5.604	0.000	0.000	0.000	0.000
181	A	205	THR	0	-0.042	-0.024	54.008	0.163	0.163	0.000	0.000	0.000	0.000
182	A	206	THR	0	-0.051	-0.052	52.005	0.070	0.070	0.000	0.000	0.000	0.000
183	A	207	LEU	0	-0.058	-0.041	54.061	0.090	0.090	0.000	0.000	0.000	0.000
184	A	208	ARG	1	0.746	0.833	56.674	5.555	5.555	0.000	0.000	0.000	0.000
185	A	209	ALA	0	-0.008	0.010	57.404	0.100	0.100	0.000	0.000	0.000	0.000
186	A	210	HIS	1	0.801	0.920	55.512	5.675	5.675	0.000	0.000	0.000	0.000
187	A	211	PRO	0	0.125	0.072	58.771	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	212	ASN	0	0.007	-0.011	60.946	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.020	0.007	53.095	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	214	LYS	1	0.842	0.903	55.320	5.373	5.373	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.092	0.045	51.170	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	216	ILE	0	-0.054	-0.025	47.251	0.037	0.037	0.000	0.000	0.000	0.000
193	A	217	PHE	0	0.050	0.021	43.670	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	218	GLY	0	-0.001	-0.001	42.850	0.048	0.048	0.000	0.000	0.000	0.000
195	A	219	VAL	0	-0.013	-0.018	38.578	-0.112	-0.112	0.000	0.000	0.000	0.000
196	A	220	SER	0	-0.030	-0.043	36.891	-0.226	-0.226	0.000	0.000	0.000	0.000
197	A	221	GLN	0	0.059	0.019	35.223	0.220	0.220	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.011	0.015	37.829	0.143	0.143	0.000	0.000	0.000	0.000
199	A	223	GLY	0	-0.006	-0.007	41.006	0.205	0.205	0.000	0.000	0.000	0.000
200	A	224	GLY	0	0.037	0.011	41.970	0.175	0.175	0.000	0.000	0.000	0.000
201	A	225	PRO	0	0.002	-0.004	41.232	0.193	0.193	0.000	0.000	0.000	0.000
202	A	226	ALA	0	0.004	0.010	44.414	0.166	0.166	0.000	0.000	0.000	0.000
203	A	227	VAL	0	0.016	0.011	46.678	0.174	0.174	0.000	0.000	0.000	0.000
204	A	228	ALA	0	0.011	0.003	46.972	0.152	0.152	0.000	0.000	0.000	0.000
205	A	229	LYS	1	0.908	0.958	47.728	6.635	6.635	0.000	0.000	0.000	0.000
206	A	230	VAL	0	0.022	0.017	50.059	0.122	0.122	0.000	0.000	0.000	0.000
207	A	231	LEU	0	0.015	0.012	51.478	0.149	0.149	0.000	0.000	0.000	0.000
208	A	232	ASN	0	-0.040	0.010	52.446	0.203	0.203	0.000	0.000	0.000	0.000
209	A	233	THR	0	0.002	-0.015	54.449	0.067	0.067	0.000	0.000	0.000	0.000
210	A	234	ARG	1	0.928	0.946	57.243	4.941	4.941	0.000	0.000	0.000	0.000
211	A	235	GLU	-1	-0.812	-0.858	59.559	-5.212	-5.212	0.000	0.000	0.000	0.000
212	A	236	PHE	0	0.045	0.005	56.666	0.046	0.046	0.000	0.000	0.000	0.000
213	A	237	GLY	0	0.048	0.039	57.908	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	238	ALA	0	-0.047	-0.032	58.943	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	239	MET	0	-0.019	-0.008	57.122	0.029	0.029	0.000	0.000	0.000	0.000
216	A	240	LYS	1	0.824	0.913	53.653	5.662	5.662	0.000	0.000	0.000	0.000
217	A	241	GLY	0	0.000	-0.001	54.990	0.079	0.079	0.000	0.000	0.000	0.000
218	A	242	LYS	1	0.812	0.914	56.109	5.360	5.360	0.000	0.000	0.000	0.000
219	A	243	LEU	0	-0.070	-0.035	52.792	0.014	0.014	0.000	0.000	0.000	0.000
220	A	244	GLU	-1	-0.855	-0.931	48.867	-6.205	-6.205	0.000	0.000	0.000	0.000
221	A	245	VAL	0	-0.027	-0.023	46.533	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.015	0.011	43.516	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	247	ALA	0	-0.006	-0.004	41.824	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	248	PHE	0	0.038	-0.004	33.696	-0.103	-0.103	0.000	0.000	0.000	0.000
225	A	249	ASP	-1	-0.842	-0.917	33.429	-9.012	-9.012	0.000	0.000	0.000	0.000
226	A	250	ASP	-1	-0.770	-0.862	34.108	-8.660	-8.660	0.000	0.000	0.000	0.000
227	A	251	LEU	0	0.038	0.026	35.424	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	252	PRO	0	0.040	0.014	37.432	0.191	0.191	0.000	0.000	0.000	0.000
229	A	253	ASP	-1	-0.885	-0.949	40.438	-7.020	-7.020	0.000	0.000	0.000	0.000
230	A	254	THR	0	-0.037	-0.004	40.213	0.192	0.192	0.000	0.000	0.000	0.000
231	A	255	LEU	0	0.029	0.009	37.772	0.164	0.164	0.000	0.000	0.000	0.000
232	A	256	LYS	1	0.836	0.906	42.147	6.478	6.478	0.000	0.000	0.000	0.000
233	A	257	GLY	0	0.044	0.012	45.344	0.162	0.162	0.000	0.000	0.000	0.000
234	A	258	LEU	0	-0.015	0.016	42.263	0.147	0.147	0.000	0.000	0.000	0.000
235	A	259	LYS	1	0.927	0.955	44.554	6.936	6.936	0.000	0.000	0.000	0.000
236	A	260	ASP	-1	-0.835	-0.911	47.343	-6.110	-6.110	0.000	0.000	0.000	0.000
237	A	261	GLY	0	0.016	0.024	49.406	0.162	0.162	0.000	0.000	0.000	0.000
238	A	262	TYR	0	-0.079	-0.066	49.693	0.151	0.151	0.000	0.000	0.000	0.000
239	A	263	ILE	0	-0.042	-0.008	44.141	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	264	GLN	0	0.037	0.032	47.237	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	265	GLY	0	0.017	0.001	43.503	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	266	ILE	0	-0.062	-0.028	38.695	0.027	0.027	0.000	0.000	0.000	0.000
243	A	267	MET	0	-0.012	0.007	36.236	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	268	VAL	0	-0.004	-0.001	32.602	-0.139	-0.139	0.000	0.000	0.000	0.000
245	A	269	GLN	0	0.013	0.018	29.685	-0.280	-0.280	0.000	0.000	0.000	0.000
246	A	270	ARG	1	0.886	0.942	26.176	10.142	10.142	0.000	0.000	0.000	0.000
247	A	271	PRO	0	0.065	0.024	25.461	-0.496	-0.496	0.000	0.000	0.000	0.000
248	A	272	VAL	0	0.016	0.013	23.625	-0.481	-0.481	0.000	0.000	0.000	0.000
249	A	273	THR	0	-0.042	-0.057	21.607	-0.748	-0.748	0.000	0.000	0.000	0.000
250	A	274	MET	0	-0.069	-0.025	20.644	-0.627	-0.627	0.000	0.000	0.000	0.000
251	A	275	GLY	0	0.007	0.012	20.144	-0.642	-0.642	0.000	0.000	0.000	0.000
252	A	276	SER	0	-0.028	-0.020	17.103	-0.607	-0.607	0.000	0.000	0.000	0.000
253	A	277	LEU	0	-0.008	-0.003	16.182	-1.031	-1.031	0.000	0.000	0.000	0.000
254	A	278	ALA	0	0.021	0.005	15.394	-1.028	-1.028	0.000	0.000	0.000	0.000
255	A	279	VAL	0	0.011	0.004	13.003	-1.147	-1.147	0.000	0.000	0.000	0.000
256	A	280	ASP	-1	-0.871	-0.939	11.855	-20.036	-20.036	0.000	0.000	0.000	0.000
257	A	281	HIS	1	0.817	0.876	10.468	17.590	17.590	0.000	0.000	0.000	0.000
258	A	282	LEU	0	-0.002	0.021	10.595	-1.783	-1.783	0.000	0.000	0.000	0.000
259	A	283	VAL	0	0.024	0.004	6.758	-2.809	-2.809	0.000	0.000	0.000	0.000
260	A	284	ALA	0	0.016	0.014	6.097	-4.734	-4.734	0.000	0.000	0.000	0.000
261	A	285	GLN	0	-0.051	-0.056	6.099	-3.615	-3.615	0.000	0.000	0.000	0.000
262	A	286	ILE	0	-0.050	-0.024	5.369	-2.616	-2.616	0.000	0.000	0.000	0.000
266	A	290	GLU	-1	-0.797	-0.866	5.457	-18.467	-18.467	0.000	0.000	0.000	0.000
267	A	291	GLY	0	-0.026	-0.013	8.930	0.189	0.189	0.000	0.000	0.000	0.000
268	A	292	GLN	0	-0.031	-0.016	11.082	1.257	1.257	0.000	0.000	0.000	0.000
269	A	293	PRO	0	-0.007	0.014	13.128	0.471	0.471	0.000	0.000	0.000	0.000
270	A	294	LYS	1	0.958	0.966	14.906	14.459	14.459	0.000	0.000	0.000	0.000
271	A	295	ASP	-1	-0.774	-0.864	18.305	-13.552	-13.552	0.000	0.000	0.000	0.000
272	A	296	ILE	0	-0.070	-0.043	17.210	0.135	0.135	0.000	0.000	0.000	0.000
273	A	297	ASP	-1	-0.822	-0.912	21.690	-10.161	-10.161	0.000	0.000	0.000	0.000
274	A	298	THR	0	-0.019	-0.023	22.712	-0.158	-0.158	0.000	0.000	0.000	0.000
275	A	299	GLY	0	-0.026	-0.003	25.154	0.192	0.192	0.000	0.000	0.000	0.000
276	A	300	VAL	0	-0.043	-0.030	28.874	-0.115	-0.115	0.000	0.000	0.000	0.000
277	A	301	THR	0	-0.027	-0.015	31.919	0.078	0.078	0.000	0.000	0.000	0.000
278	A	302	VAL	0	0.028	0.019	34.287	0.051	0.051	0.000	0.000	0.000	0.000
279	A	303	VAL	0	-0.039	-0.008	36.705	0.033	0.033	0.000	0.000	0.000	0.000
280	A	304	THR	0	0.062	0.018	39.515	0.151	0.151	0.000	0.000	0.000	0.000
281	A	305	LYS	1	0.919	0.943	42.783	6.174	6.174	0.000	0.000	0.000	0.000
282	A	306	ASP	-1	-0.877	-0.933	44.964	-6.424	-6.424	0.000	0.000	0.000	0.000
283	A	307	ASN	0	-0.002	-0.006	38.412	0.087	0.087	0.000	0.000	0.000	0.000
284	A	308	MET	0	-0.063	-0.023	39.045	-0.203	-0.203	0.000	0.000	0.000	0.000
285	A	309	THR	0	-0.049	-0.032	38.661	-0.056	-0.056	0.000	0.000	0.000	0.000
286	A	310	SER	0	0.007	0.007	36.303	-0.117	-0.117	0.000	0.000	0.000	0.000
287	A	311	TYR	0	-0.059	-0.033	33.170	-0.074	-0.074	0.000	0.000	0.000	0.000
288	A	312	THR	0	-0.003	-0.016	28.866	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	313	LYS	0	0.081	0.059	26.300	-1.789	-1.789	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:MET)