FMO DATABASE

FMODB ID: JY1L9

Calculation Name: 6LXJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose | alpha-d-mannopyranose | calcium ion

Ligand 3-letter code: NAG | BMA | MAN | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6LXJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-04

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	379
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7044920.097602
FMO2-HF: Nuclear repulsion	6888514.333763
FMO2-HF: Total energy	-156405.763839
FMO2-MP2: Total energy	-156850.838072

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:82:ARG)

Summations of interaction energy for fragment #1(A:82:ARG)

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.
-218.142	-201.379	9.182	-11.301	-14.644	-0.128

Interaction energy analysis for fragmet #1(A:82:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.738 / q_NPA : 1.868

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	84	PHE	0	-0.002	0.000	3.507	-6.541	-4.666	-0.004	-0.901	-0.971	-0.002
44	A	125	ASP	-1	-0.811	-0.894	4.350	-67.335	-67.248	-0.001	-0.006	-0.080	0.000
45	A	126	PRO	0	-0.087	-0.061	3.274	-0.067	1.377	0.196	-0.387	-1.253	0.001
46	A	127	ASP	-1	-0.895	-0.947	2.374	-124.850	-119.636	2.351	-3.807	-3.757	-0.051
47	A	128	GLU	-1	-0.842	-0.899	4.935	-42.637	-42.589	-0.001	-0.002	-0.045	0.000
103	A	185	HIS	0	0.028	0.044	2.751	4.093	5.105	0.219	-0.345	-0.886	0.002
105	A	187	GLY	0	0.004	0.018	4.739	3.736	3.873	-0.001	-0.050	-0.086	0.000
106	A	188	LYS	1	0.776	0.888	2.425	40.347	44.918	3.537	-3.754	-4.354	-0.042
107	A	189	SER	0	-0.023	-0.035	2.114	-29.439	-27.125	2.887	-2.041	-3.160	-0.036
108	A	190	ARG	1	0.802	0.879	4.627	56.377	56.438	-0.001	-0.008	-0.052	0.000
4	A	85	ASN	0	0.044	0.018	5.955	-0.334	-0.334	0.000	0.000	0.000	0.000
5	A	86	ASN	0	-0.047	-0.028	7.966	4.319	4.319	0.000	0.000	0.000	0.000
6	A	87	LEU	0	0.013	0.017	11.549	-0.457	-0.457	0.000	0.000	0.000	0.000
7	A	88	THR	0	-0.017	-0.012	13.552	2.124	2.124	0.000	0.000	0.000	0.000
8	A	89	LYS	1	0.881	0.957	13.229	43.062	43.062	0.000	0.000	0.000	0.000
9	A	90	GLY	0	0.041	0.015	18.044	0.196	0.196	0.000	0.000	0.000	0.000
10	A	91	LEU	0	-0.001	0.007	20.446	-1.341	-1.341	0.000	0.000	0.000	0.000
11	A	92	CYS	0	-0.087	-0.033	18.957	0.134	0.134	0.000	0.000	0.000	0.000
12	A	93	THR	0	0.007	0.001	23.674	0.483	0.483	0.000	0.000	0.000	0.000
13	A	94	ILE	0	-0.030	-0.004	25.665	-0.433	-0.433	0.000	0.000	0.000	0.000
14	A	95	ASN	0	-0.047	-0.028	28.183	0.383	0.383	0.000	0.000	0.000	0.000
15	A	96	SER	0	-0.020	-0.017	29.043	0.702	0.702	0.000	0.000	0.000	0.000
16	A	97	TRP	0	0.016	-0.007	23.756	-1.152	-1.152	0.000	0.000	0.000	0.000
17	A	98	HIS	0	-0.004	-0.003	20.458	0.377	0.377	0.000	0.000	0.000	0.000
18	A	99	ILE	0	-0.010	-0.014	23.636	-0.574	-0.574	0.000	0.000	0.000	0.000
19	A	100	TYR	0	-0.011	-0.003	13.845	-0.374	-0.374	0.000	0.000	0.000	0.000
20	A	101	GLY	0	0.038	0.005	19.419	-0.927	-0.927	0.000	0.000	0.000	0.000
21	A	102	LYS	1	0.807	0.891	20.675	21.065	21.065	0.000	0.000	0.000	0.000
22	A	103	ASP	-1	-0.737	-0.830	21.458	-23.318	-23.318	0.000	0.000	0.000	0.000
23	A	104	ASN	0	-0.033	-0.008	22.975	1.113	1.113	0.000	0.000	0.000	0.000
24	A	105	ALA	0	0.039	0.018	24.533	0.607	0.607	0.000	0.000	0.000	0.000
25	A	106	VAL	0	0.026	0.007	26.411	0.379	0.379	0.000	0.000	0.000	0.000
26	A	107	ARG	1	0.842	0.918	29.833	18.279	18.279	0.000	0.000	0.000	0.000
27	A	108	ILE	0	0.008	0.011	25.621	0.380	0.380	0.000	0.000	0.000	0.000
28	A	109	GLY	0	0.011	-0.009	29.234	0.199	0.199	0.000	0.000	0.000	0.000
29	A	110	GLU	-1	-0.907	-0.929	30.143	-15.622	-15.622	0.000	0.000	0.000	0.000
30	A	111	SER	0	0.036	0.021	32.790	0.538	0.538	0.000	0.000	0.000	0.000
31	A	112	SER	0	-0.050	-0.032	28.488	-0.302	-0.302	0.000	0.000	0.000	0.000
32	A	113	ASP	-1	-0.860	-0.899	27.364	-19.295	-19.295	0.000	0.000	0.000	0.000
33	A	114	VAL	0	-0.037	-0.018	24.967	-0.916	-0.916	0.000	0.000	0.000	0.000
34	A	115	LEU	0	-0.021	-0.021	22.323	0.862	0.862	0.000	0.000	0.000	0.000
35	A	116	VAL	0	-0.025	-0.009	26.207	0.031	0.031	0.000	0.000	0.000	0.000
36	A	117	THR	0	-0.071	-0.051	23.019	-0.551	-0.551	0.000	0.000	0.000	0.000
37	A	118	ARG	1	0.823	0.883	25.429	21.132	21.132	0.000	0.000	0.000	0.000
38	A	119	GLU	-1	-0.805	-0.885	23.860	-21.690	-21.690	0.000	0.000	0.000	0.000
39	A	120	PRO	0	-0.027	-0.013	21.260	-1.025	-1.025	0.000	0.000	0.000	0.000
40	A	121	TYR	0	-0.028	-0.036	15.573	-0.557	-0.557	0.000	0.000	0.000	0.000
41	A	122	VAL	0	-0.014	-0.001	14.698	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	123	SER	0	-0.040	-0.047	11.976	-0.839	-0.839	0.000	0.000	0.000	0.000
43	A	124	CYS	0	-0.043	0.011	7.338	-0.514	-0.514	0.000	0.000	0.000	0.000
48	A	130	ARG	1	0.774	0.864	9.294	44.659	44.659	0.000	0.000	0.000	0.000
49	A	131	PHE	0	0.034	0.007	12.519	0.852	0.852	0.000	0.000	0.000	0.000
50	A	132	TYR	0	0.019	0.004	10.295	-1.687	-1.687	0.000	0.000	0.000	0.000
51	A	133	ALA	0	0.014	0.007	16.953	1.281	1.281	0.000	0.000	0.000	0.000
52	A	134	LEU	0	-0.003	0.034	20.056	-0.824	-0.824	0.000	0.000	0.000	0.000
53	A	135	SER	0	0.032	0.014	22.269	1.399	1.399	0.000	0.000	0.000	0.000
54	A	136	GLN	0	0.001	-0.019	24.003	0.102	0.102	0.000	0.000	0.000	0.000
55	A	137	GLY	0	0.002	0.016	26.166	0.530	0.530	0.000	0.000	0.000	0.000
56	A	138	THR	0	-0.045	-0.027	27.374	0.711	0.711	0.000	0.000	0.000	0.000
57	A	139	THR	0	0.026	0.019	27.867	-0.391	-0.391	0.000	0.000	0.000	0.000
58	A	140	ILE	0	-0.011	-0.013	28.907	0.540	0.540	0.000	0.000	0.000	0.000
59	A	141	ARG	1	0.830	0.896	32.017	16.060	16.060	0.000	0.000	0.000	0.000
60	A	142	GLY	0	0.006	0.028	33.296	0.430	0.430	0.000	0.000	0.000	0.000
61	A	143	LYS	1	0.970	0.960	34.418	14.297	14.297	0.000	0.000	0.000	0.000
62	A	144	HIS	0	0.012	0.004	33.480	0.376	0.376	0.000	0.000	0.000	0.000
63	A	145	SER	0	0.009	0.018	33.529	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	146	ASN	0	-0.003	0.000	34.452	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	147	GLY	0	0.059	0.037	37.228	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	148	THR	0	-0.036	-0.041	31.860	-0.158	-0.158	0.000	0.000	0.000	0.000
67	A	149	ILE	0	0.003	0.010	32.483	-0.424	-0.424	0.000	0.000	0.000	0.000
68	A	150	HIS	0	-0.093	-0.046	34.092	0.131	0.131	0.000	0.000	0.000	0.000
69	A	151	ASP	-1	-0.791	-0.875	30.254	-18.631	-18.631	0.000	0.000	0.000	0.000
70	A	152	ARG	1	0.830	0.897	29.202	17.216	17.216	0.000	0.000	0.000	0.000
71	A	153	SER	0	0.012	0.007	29.558	0.439	0.439	0.000	0.000	0.000	0.000
72	A	154	GLN	0	0.007	-0.013	28.808	-0.661	-0.661	0.000	0.000	0.000	0.000
73	A	155	TYR	0	0.002	0.000	27.904	-0.402	-0.402	0.000	0.000	0.000	0.000
74	A	156	ARG	1	0.736	0.873	25.359	21.071	21.071	0.000	0.000	0.000	0.000
75	A	157	ALA	0	0.023	0.003	20.671	-0.213	-0.213	0.000	0.000	0.000	0.000
76	A	158	LEU	0	-0.023	0.020	15.446	0.254	0.254	0.000	0.000	0.000	0.000
77	A	159	ILE	0	-0.033	-0.020	17.053	-0.852	-0.852	0.000	0.000	0.000	0.000
78	A	160	SER	0	0.018	-0.016	12.235	-0.380	-0.380	0.000	0.000	0.000	0.000
79	A	161	TRP	0	-0.053	-0.024	14.796	-0.446	-0.446	0.000	0.000	0.000	0.000
80	A	162	PRO	0	0.045	0.014	13.365	-0.875	-0.875	0.000	0.000	0.000	0.000
81	A	163	LEU	0	0.050	0.031	13.993	2.086	2.086	0.000	0.000	0.000	0.000
82	A	164	SER	0	-0.023	-0.023	15.899	0.641	0.641	0.000	0.000	0.000	0.000
83	A	165	SER	0	-0.017	0.022	18.261	1.320	1.320	0.000	0.000	0.000	0.000
84	A	166	PRO	0	0.022	0.008	20.052	-0.328	-0.328	0.000	0.000	0.000	0.000
85	A	167	PRO	0	0.044	0.039	20.372	-0.793	-0.793	0.000	0.000	0.000	0.000
86	A	168	THR	0	-0.006	-0.024	21.075	1.203	1.203	0.000	0.000	0.000	0.000
87	A	169	VAL	0	-0.005	-0.008	21.540	-0.956	-0.956	0.000	0.000	0.000	0.000
88	A	170	TYR	0	-0.045	-0.047	21.499	-0.596	-0.596	0.000	0.000	0.000	0.000
89	A	171	ASN	0	-0.010	0.021	17.335	-0.350	-0.350	0.000	0.000	0.000	0.000
90	A	172	SER	0	-0.019	-0.014	16.255	-1.975	-1.975	0.000	0.000	0.000	0.000
91	A	173	ARG	1	0.845	0.926	8.865	46.633	46.633	0.000	0.000	0.000	0.000
92	A	174	VAL	0	0.007	-0.002	15.274	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	175	GLU	-1	-0.843	-0.892	11.412	-45.134	-45.134	0.000	0.000	0.000	0.000
94	A	176	CYS	0	-0.017	-0.006	14.656	-0.533	-0.533	0.000	0.000	0.000	0.000
95	A	177	ILE	0	0.011	0.000	17.856	0.528	0.528	0.000	0.000	0.000	0.000
96	A	178	GLY	0	-0.023	-0.028	21.699	-0.162	-0.162	0.000	0.000	0.000	0.000
97	A	179	TRP	0	-0.068	-0.036	23.797	-0.296	-0.296	0.000	0.000	0.000	0.000
98	A	180	SER	0	-0.014	-0.031	24.188	0.454	0.454	0.000	0.000	0.000	0.000
99	A	181	SER	0	-0.014	-0.022	18.786	-0.972	-0.972	0.000	0.000	0.000	0.000
100	A	182	THR	0	0.001	-0.010	17.182	0.135	0.135	0.000	0.000	0.000	0.000
101	A	183	SER	0	0.017	0.002	12.233	-1.684	-1.684	0.000	0.000	0.000	0.000
102	A	184	CYS	0	-0.032	0.013	11.432	2.438	2.438	0.000	0.000	0.000	0.000
104	A	186	ASP	-1	-0.682	-0.833	6.314	-69.999	-69.999	0.000	0.000	0.000	0.000
109	A	191	MET	0	-0.046	-0.014	7.524	1.704	1.704	0.000	0.000	0.000	0.000
110	A	192	SER	0	-0.018	-0.009	11.104	-0.348	-0.348	0.000	0.000	0.000	0.000
111	A	193	ILE	0	-0.005	0.008	13.713	0.656	0.656	0.000	0.000	0.000	0.000
112	A	195	ILE	0	-0.004	0.007	20.401	0.093	0.093	0.000	0.000	0.000	0.000
113	A	196	SER	0	0.020	0.014	24.146	0.399	0.399	0.000	0.000	0.000	0.000
114	A	197	GLY	0	0.053	0.032	26.855	0.209	0.209	0.000	0.000	0.000	0.000
115	A	198	PRO	0	0.008	0.000	30.508	0.029	0.029	0.000	0.000	0.000	0.000
116	A	199	ASN	0	0.072	0.019	33.383	-0.589	-0.589	0.000	0.000	0.000	0.000
117	A	200	ASN	0	0.048	0.024	34.779	-0.434	-0.434	0.000	0.000	0.000	0.000
118	A	201	ASN	0	-0.061	-0.042	34.186	0.088	0.088	0.000	0.000	0.000	0.000
119	A	202	ALA	0	0.012	0.032	29.394	-0.213	-0.213	0.000	0.000	0.000	0.000
120	A	203	SER	0	0.006	-0.006	26.992	-0.075	-0.075	0.000	0.000	0.000	0.000
121	A	204	ALA	0	0.021	0.010	22.524	-0.195	-0.195	0.000	0.000	0.000	0.000
122	A	205	VAL	0	-0.001	0.000	19.283	0.130	0.130	0.000	0.000	0.000	0.000
123	A	206	VAL	0	0.002	0.002	15.632	-1.007	-1.007	0.000	0.000	0.000	0.000
124	A	207	TRP	0	0.024	-0.002	13.914	-0.383	-0.383	0.000	0.000	0.000	0.000
125	A	208	TYR	0	-0.029	-0.062	7.878	-2.728	-2.728	0.000	0.000	0.000	0.000
126	A	209	ASN	0	-0.045	-0.023	7.119	-0.265	-0.265	0.000	0.000	0.000	0.000
127	A	210	ARG	1	0.938	0.962	7.422	53.079	53.079	0.000	0.000	0.000	0.000
128	A	211	ARG	1	0.971	1.000	11.142	44.783	44.783	0.000	0.000	0.000	0.000
129	A	212	PRO	0	0.029	0.034	14.450	-1.559	-1.559	0.000	0.000	0.000	0.000
130	A	213	VAL	0	-0.088	-0.047	14.041	-0.676	-0.676	0.000	0.000	0.000	0.000
131	A	214	ALA	0	0.034	0.020	17.337	0.857	0.857	0.000	0.000	0.000	0.000
132	A	215	GLU	-1	-0.905	-0.947	20.126	-27.107	-27.107	0.000	0.000	0.000	0.000
133	A	216	ILE	0	-0.044	-0.021	22.154	0.332	0.332	0.000	0.000	0.000	0.000
134	A	217	ASN	0	0.004	-0.003	25.353	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	218	THR	0	-0.089	-0.058	28.866	0.137	0.137	0.000	0.000	0.000	0.000
136	A	219	TRP	0	-0.050	-0.051	27.021	0.009	0.009	0.000	0.000	0.000	0.000
137	A	220	ALA	0	-0.017	-0.004	33.217	0.533	0.533	0.000	0.000	0.000	0.000
138	A	221	ARG	1	0.862	0.947	34.546	16.833	16.833	0.000	0.000	0.000	0.000
139	A	222	ASN	0	-0.038	-0.024	34.701	0.364	0.364	0.000	0.000	0.000	0.000
140	A	223	ILE	0	-0.001	0.001	30.781	-0.257	-0.257	0.000	0.000	0.000	0.000
141	A	224	LEU	0	0.011	0.031	26.578	-0.190	-0.190	0.000	0.000	0.000	0.000
142	A	225	ARG	1	0.752	0.830	26.584	18.464	18.464	0.000	0.000	0.000	0.000
143	A	226	THR	0	0.002	-0.011	21.480	-0.561	-0.561	0.000	0.000	0.000	0.000
144	A	227	GLN	0	-0.009	-0.005	20.091	0.334	0.334	0.000	0.000	0.000	0.000
145	A	228	GLU	-1	-0.757	-0.843	21.519	-23.842	-23.842	0.000	0.000	0.000	0.000
146	A	229	SER	0	0.007	-0.013	19.295	0.720	0.720	0.000	0.000	0.000	0.000
147	A	230	GLU	-1	-0.753	-0.845	13.251	-40.924	-40.924	0.000	0.000	0.000	0.000
148	A	232	VAL	0	0.027	0.000	14.191	-1.977	-1.977	0.000	0.000	0.000	0.000
149	A	233	CYS	0	-0.038	-0.024	10.780	-0.916	-0.916	0.000	0.000	0.000	0.000
150	A	234	HIS	0	0.091	0.046	12.030	-2.699	-2.699	0.000	0.000	0.000	0.000
151	A	235	ASN	0	0.025	0.014	10.324	-1.391	-1.391	0.000	0.000	0.000	0.000
152	A	236	GLY	0	-0.016	-0.021	9.571	0.188	0.188	0.000	0.000	0.000	0.000
153	A	237	VAL	0	-0.018	-0.006	10.208	1.047	1.047	0.000	0.000	0.000	0.000
154	A	239	PRO	0	-0.009	0.001	14.979	1.207	1.207	0.000	0.000	0.000	0.000
155	A	240	VAL	0	-0.015	-0.003	17.699	-0.988	-0.988	0.000	0.000	0.000	0.000
156	A	241	VAL	0	-0.015	-0.003	20.270	1.027	1.027	0.000	0.000	0.000	0.000
157	A	242	PHE	0	0.015	-0.002	21.078	-0.535	-0.535	0.000	0.000	0.000	0.000
158	A	243	THR	0	0.031	0.004	25.921	0.326	0.326	0.000	0.000	0.000	0.000
159	A	244	ASP	-1	-0.667	-0.803	29.609	-19.038	-19.038	0.000	0.000	0.000	0.000
160	A	245	GLY	0	0.051	0.026	32.084	0.343	0.343	0.000	0.000	0.000	0.000
161	A	246	SER	0	-0.002	0.006	35.387	-0.259	-0.259	0.000	0.000	0.000	0.000
162	A	247	ALA	0	0.066	0.037	35.225	-0.329	-0.329	0.000	0.000	0.000	0.000
163	A	248	THR	0	-0.042	-0.021	36.545	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	249	GLY	0	0.022	0.009	39.194	0.481	0.481	0.000	0.000	0.000	0.000
165	A	250	PRO	0	-0.014	-0.010	38.558	-0.423	-0.423	0.000	0.000	0.000	0.000
166	A	251	ALA	0	-0.035	-0.017	34.456	0.136	0.136	0.000	0.000	0.000	0.000
167	A	252	ASP	-1	-0.862	-0.916	33.449	-17.382	-17.382	0.000	0.000	0.000	0.000
168	A	253	THR	0	-0.031	-0.033	28.992	-0.335	-0.335	0.000	0.000	0.000	0.000
169	A	254	ARG	1	0.864	0.940	27.578	20.640	20.640	0.000	0.000	0.000	0.000
170	A	255	ILE	0	0.012	0.021	23.159	-0.580	-0.580	0.000	0.000	0.000	0.000
171	A	256	TYR	0	0.007	-0.003	21.551	0.860	0.860	0.000	0.000	0.000	0.000
172	A	257	TYR	0	0.007	-0.018	19.049	-1.318	-1.318	0.000	0.000	0.000	0.000
173	A	258	PHE	0	0.032	0.002	15.863	0.778	0.778	0.000	0.000	0.000	0.000
174	A	259	LYS	1	0.934	0.962	10.941	43.971	43.971	0.000	0.000	0.000	0.000
175	A	260	GLU	-1	-0.897	-0.946	9.160	-53.425	-53.425	0.000	0.000	0.000	0.000
176	A	261	GLY	0	0.017	-0.001	12.078	1.594	1.594	0.000	0.000	0.000	0.000
177	A	262	LYS	1	0.917	0.967	14.343	40.756	40.756	0.000	0.000	0.000	0.000
178	A	263	ILE	0	0.012	0.004	17.545	-0.922	-0.922	0.000	0.000	0.000	0.000
179	A	264	LEU	0	-0.038	-0.012	16.159	0.291	0.291	0.000	0.000	0.000	0.000
180	A	265	LYS	1	0.853	0.916	20.349	24.752	24.752	0.000	0.000	0.000	0.000
181	A	266	TRP	0	-0.031	-0.013	22.795	-0.726	-0.726	0.000	0.000	0.000	0.000
182	A	267	GLU	-1	-0.775	-0.860	25.498	-22.412	-22.412	0.000	0.000	0.000	0.000
183	A	268	SER	0	0.012	-0.005	28.367	-0.520	-0.520	0.000	0.000	0.000	0.000
184	A	269	LEU	0	0.005	0.005	30.374	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	270	THR	0	0.001	0.009	31.290	0.854	0.854	0.000	0.000	0.000	0.000
186	A	271	GLY	0	-0.034	0.009	32.476	-0.447	-0.447	0.000	0.000	0.000	0.000
187	A	272	THR	0	-0.040	-0.029	34.926	0.427	0.427	0.000	0.000	0.000	0.000
188	A	273	ALA	0	0.005	0.014	33.591	0.447	0.447	0.000	0.000	0.000	0.000
189	A	274	LYS	1	0.841	0.905	35.620	15.528	15.528	0.000	0.000	0.000	0.000
190	A	275	HIS	0	-0.044	-0.019	34.729	0.085	0.085	0.000	0.000	0.000	0.000
191	A	276	ILE	0	0.023	0.006	28.975	-0.297	-0.297	0.000	0.000	0.000	0.000
192	A	277	GLU	-1	-0.785	-0.854	29.535	-19.152	-19.152	0.000	0.000	0.000	0.000
193	A	278	GLU	-1	-0.757	-0.847	25.822	-20.495	-20.495	0.000	0.000	0.000	0.000
194	A	279	CYS	0	-0.052	-0.001	24.419	-0.816	-0.816	0.000	0.000	0.000	0.000
195	A	280	SER	0	-0.003	-0.006	22.349	-1.414	-1.414	0.000	0.000	0.000	0.000
196	A	281	CYS	0	-0.048	-0.027	19.780	-0.249	-0.249	0.000	0.000	0.000	0.000
197	A	282	TYR	0	0.061	0.045	18.678	-0.616	-0.616	0.000	0.000	0.000	0.000
198	A	283	GLY	0	0.030	0.008	17.521	0.824	0.824	0.000	0.000	0.000	0.000
199	A	284	GLU	-1	-0.871	-0.955	17.945	-27.835	-27.835	0.000	0.000	0.000	0.000
200	A	285	ARG	1	0.887	0.937	18.674	28.045	28.045	0.000	0.000	0.000	0.000
201	A	286	THR	0	-0.021	-0.009	19.601	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	287	GLY	0	0.010	0.022	20.040	0.907	0.907	0.000	0.000	0.000	0.000
203	A	288	ILE	0	-0.027	-0.030	16.414	-1.087	-1.087	0.000	0.000	0.000	0.000
204	A	289	THR	0	-0.003	0.001	20.626	1.205	1.205	0.000	0.000	0.000	0.000
205	A	291	THR	0	0.025	0.030	24.584	1.226	1.226	0.000	0.000	0.000	0.000
206	A	293	ARG	1	0.821	0.902	28.913	19.199	19.199	0.000	0.000	0.000	0.000
207	A	294	ASP	-1	-0.734	-0.855	31.710	-16.670	-16.670	0.000	0.000	0.000	0.000
208	A	295	ASN	0	-0.037	-0.013	34.506	0.006	0.006	0.000	0.000	0.000	0.000
209	A	296	TRP	0	0.000	0.013	36.410	0.401	0.401	0.000	0.000	0.000	0.000
210	A	297	GLN	0	-0.043	-0.049	39.655	0.759	0.759	0.000	0.000	0.000	0.000
211	A	298	GLY	0	-0.007	0.005	38.541	0.274	0.274	0.000	0.000	0.000	0.000
212	A	299	SER	0	0.033	0.014	38.135	-0.131	-0.131	0.000	0.000	0.000	0.000
213	A	300	ASN	0	-0.016	-0.008	37.352	-0.074	-0.074	0.000	0.000	0.000	0.000
214	A	301	ARG	1	0.843	0.908	30.871	19.074	19.074	0.000	0.000	0.000	0.000
215	A	302	PRO	0	0.016	0.022	32.029	0.072	0.072	0.000	0.000	0.000	0.000
216	A	303	VAL	0	-0.049	-0.035	28.321	-0.633	-0.633	0.000	0.000	0.000	0.000
217	A	304	ILE	0	0.003	-0.005	26.299	0.550	0.550	0.000	0.000	0.000	0.000
218	A	305	GLN	0	0.019	0.033	25.648	-1.452	-1.452	0.000	0.000	0.000	0.000
219	A	306	ILE	0	-0.001	-0.014	21.566	0.656	0.656	0.000	0.000	0.000	0.000
220	A	307	ASP	-1	-0.743	-0.860	21.308	-28.131	-28.131	0.000	0.000	0.000	0.000
221	A	308	PRO	0	-0.038	-0.033	16.653	0.129	0.129	0.000	0.000	0.000	0.000
222	A	309	VAL	0	-0.063	-0.039	17.574	-1.206	-1.206	0.000	0.000	0.000	0.000
223	A	310	ALA	0	-0.002	-0.004	19.471	0.138	0.138	0.000	0.000	0.000	0.000
224	A	311	MET	0	-0.086	-0.034	19.245	0.513	0.513	0.000	0.000	0.000	0.000
225	A	312	THR	0	-0.001	0.021	22.086	1.184	1.184	0.000	0.000	0.000	0.000
226	A	313	HIS	0	-0.010	-0.019	24.735	-0.121	-0.121	0.000	0.000	0.000	0.000
227	A	314	THR	0	-0.014	0.007	26.934	0.989	0.989	0.000	0.000	0.000	0.000
228	A	315	SER	0	0.038	-0.028	29.330	-0.375	-0.375	0.000	0.000	0.000	0.000
229	A	315	GLN	0	-0.046	-0.015	31.905	0.412	0.412	0.000	0.000	0.000	0.000
230	A	316	TYR	0	-0.004	-0.019	33.688	-0.369	-0.369	0.000	0.000	0.000	0.000
231	A	317	ILE	0	-0.030	-0.006	31.586	0.008	0.008	0.000	0.000	0.000	0.000
232	A	318	CYS	0	-0.009	0.027	35.190	0.168	0.168	0.000	0.000	0.000	0.000
233	A	319	SER	0	0.017	0.013	37.546	0.510	0.510	0.000	0.000	0.000	0.000
234	A	320	PRO	0	-0.083	-0.032	39.221	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	321	VAL	0	-0.002	0.002	37.430	0.243	0.243	0.000	0.000	0.000	0.000
236	A	322	LEU	0	-0.023	-0.002	37.836	-0.516	-0.516	0.000	0.000	0.000	0.000
237	A	323	THR	0	0.001	-0.015	33.697	-0.093	-0.093	0.000	0.000	0.000	0.000
238	A	324	ASP	-1	-0.750	-0.863	33.992	-18.702	-18.702	0.000	0.000	0.000	0.000
239	A	325	ASN	0	-0.092	-0.045	35.518	0.299	0.299	0.000	0.000	0.000	0.000
240	A	326	PRO	0	-0.038	-0.016	36.589	-0.265	-0.265	0.000	0.000	0.000	0.000
241	A	327	ARG	1	0.833	0.904	37.261	15.951	15.951	0.000	0.000	0.000	0.000
242	A	328	PRO	0	0.021	0.017	41.538	0.241	0.241	0.000	0.000	0.000	0.000
243	A	329	ASN	0	-0.015	-0.027	43.370	-0.470	-0.470	0.000	0.000	0.000	0.000
244	A	330	ASP	-1	-0.781	-0.863	41.630	-15.232	-15.232	0.000	0.000	0.000	0.000
245	A	331	PRO	0	-0.023	0.013	43.885	0.353	0.353	0.000	0.000	0.000	0.000
246	A	331	ASN	0	-0.018	-0.042	46.156	-0.360	-0.360	0.000	0.000	0.000	0.000
247	A	332	ILE	0	-0.019	-0.003	45.920	0.018	0.018	0.000	0.000	0.000	0.000
248	A	333	GLY	0	0.012	0.024	42.291	0.110	0.110	0.000	0.000	0.000	0.000
249	A	334	LYS	1	0.908	0.939	41.336	14.103	14.103	0.000	0.000	0.000	0.000
250	A	336	ASN	0	0.055	0.017	37.777	-0.718	-0.718	0.000	0.000	0.000	0.000
251	A	337	ASP	-1	-0.878	-0.941	39.786	-14.583	-14.583	0.000	0.000	0.000	0.000
252	A	338	PRO	0	-0.003	0.028	39.813	-0.155	-0.155	0.000	0.000	0.000	0.000
253	A	339	TYR	0	-0.035	-0.035	40.677	0.503	0.503	0.000	0.000	0.000	0.000
254	A	340	PRO	0	0.020	0.017	42.451	-0.146	-0.146	0.000	0.000	0.000	0.000
255	A	341	GLY	0	0.017	-0.009	45.039	0.095	0.095	0.000	0.000	0.000	0.000
256	A	342	ASN	0	-0.047	-0.018	42.086	0.235	0.235	0.000	0.000	0.000	0.000
257	A	343	ASN	0	0.041	0.014	42.100	-0.073	-0.073	0.000	0.000	0.000	0.000
258	A	344	ASN	0	-0.038	-0.028	40.370	-0.053	-0.053	0.000	0.000	0.000	0.000
259	A	344	ASN	0	-0.032	-0.016	37.143	-0.414	-0.414	0.000	0.000	0.000	0.000
260	A	345	GLY	0	0.070	0.051	35.054	0.097	0.097	0.000	0.000	0.000	0.000
261	A	346	VAL	0	-0.059	-0.020	30.854	0.014	0.014	0.000	0.000	0.000	0.000
262	A	347	LYS	1	0.850	0.952	22.853	24.921	24.921	0.000	0.000	0.000	0.000
263	A	348	GLY	0	0.058	0.018	28.127	0.345	0.345	0.000	0.000	0.000	0.000
264	A	349	PHE	0	-0.020	-0.007	25.104	-0.813	-0.813	0.000	0.000	0.000	0.000
265	A	350	SER	0	-0.028	-0.028	26.825	1.057	1.057	0.000	0.000	0.000	0.000
266	A	351	TYR	0	-0.019	-0.030	21.065	-1.121	-1.121	0.000	0.000	0.000	0.000
267	A	352	LEU	0	-0.014	-0.016	26.734	0.968	0.968	0.000	0.000	0.000	0.000
268	A	353	ASP	-1	-0.787	-0.890	26.972	-23.473	-23.473	0.000	0.000	0.000	0.000
269	A	354	GLY	0	0.054	0.034	28.887	0.373	0.373	0.000	0.000	0.000	0.000
270	A	355	ALA	0	-0.006	-0.008	32.469	0.268	0.268	0.000	0.000	0.000	0.000
271	A	356	ASN	0	-0.074	-0.044	26.923	0.926	0.926	0.000	0.000	0.000	0.000
272	A	357	THR	0	-0.062	-0.025	29.858	-0.748	-0.748	0.000	0.000	0.000	0.000
273	A	358	TRP	0	-0.023	-0.020	28.914	0.879	0.879	0.000	0.000	0.000	0.000
274	A	359	LEU	0	-0.005	-0.007	29.777	-0.614	-0.614	0.000	0.000	0.000	0.000
275	A	360	GLY	0	0.049	0.022	29.798	0.235	0.235	0.000	0.000	0.000	0.000
276	A	361	ARG	1	0.707	0.814	30.805	16.237	16.237	0.000	0.000	0.000	0.000
277	A	362	THR	0	0.018	0.014	33.341	-0.121	-0.121	0.000	0.000	0.000	0.000
278	A	363	ILE	0	-0.028	0.009	35.156	0.240	0.240	0.000	0.000	0.000	0.000
279	A	364	SER	0	0.000	0.018	38.165	0.383	0.383	0.000	0.000	0.000	0.000
280	A	365	THR	0	0.026	0.013	39.244	-0.387	-0.387	0.000	0.000	0.000	0.000
281	A	366	ALA	0	0.030	0.017	41.390	-0.109	-0.109	0.000	0.000	0.000	0.000
282	A	367	SER	0	-0.054	-0.031	39.511	0.001	0.001	0.000	0.000	0.000	0.000
283	A	368	ARG	1	0.960	0.972	32.807	17.710	17.710	0.000	0.000	0.000	0.000
284	A	369	SER	0	0.030	0.017	35.864	-0.055	-0.055	0.000	0.000	0.000	0.000
285	A	370	GLY	0	0.029	0.019	35.639	0.158	0.158	0.000	0.000	0.000	0.000
286	A	371	TYR	0	-0.027	-0.044	29.177	-0.387	-0.387	0.000	0.000	0.000	0.000
287	A	372	GLU	-1	-0.826	-0.906	33.358	-16.236	-16.236	0.000	0.000	0.000	0.000
288	A	373	MET	0	-0.019	0.026	27.918	-0.391	-0.391	0.000	0.000	0.000	0.000
289	A	374	LEU	0	-0.008	-0.012	32.053	0.515	0.515	0.000	0.000	0.000	0.000
290	A	375	LYS	1	0.954	0.994	32.996	18.053	18.053	0.000	0.000	0.000	0.000
291	A	376	VAL	0	-0.004	-0.006	34.426	0.656	0.656	0.000	0.000	0.000	0.000
292	A	377	PRO	0	0.012	-0.002	35.278	-0.394	-0.394	0.000	0.000	0.000	0.000
293	A	378	ASN	0	0.005	-0.012	34.831	-0.037	-0.037	0.000	0.000	0.000	0.000
294	A	379	ALA	0	0.044	0.039	34.003	0.235	0.235	0.000	0.000	0.000	0.000
295	A	380	LEU	0	0.010	-0.004	30.423	0.228	0.228	0.000	0.000	0.000	0.000
296	A	381	THR	0	-0.003	-0.032	34.287	0.122	0.122	0.000	0.000	0.000	0.000
297	A	382	ASP	-1	-0.816	-0.906	37.132	-14.732	-14.732	0.000	0.000	0.000	0.000
298	A	383	ASP	-1	-0.893	-0.939	40.096	-14.322	-14.322	0.000	0.000	0.000	0.000
299	A	384	ARG	1	0.917	0.939	42.470	13.596	13.596	0.000	0.000	0.000	0.000
300	A	385	SER	0	0.014	0.022	39.180	0.066	0.066	0.000	0.000	0.000	0.000
301	A	386	LYS	1	0.896	0.935	41.256	14.079	14.079	0.000	0.000	0.000	0.000
302	A	387	PRO	0	0.002	-0.007	38.188	-0.208	-0.208	0.000	0.000	0.000	0.000
303	A	388	ILE	0	-0.015	0.001	37.177	0.392	0.392	0.000	0.000	0.000	0.000
304	A	389	GLN	0	-0.051	-0.039	33.811	0.048	0.048	0.000	0.000	0.000	0.000
305	A	390	GLY	0	0.015	0.008	35.032	-0.143	-0.143	0.000	0.000	0.000	0.000
306	A	391	GLN	0	-0.028	-0.008	29.593	0.069	0.069	0.000	0.000	0.000	0.000
307	A	392	THR	0	-0.021	-0.017	33.203	-0.231	-0.231	0.000	0.000	0.000	0.000
308	A	393	ILE	0	-0.014	-0.001	28.302	-0.360	-0.360	0.000	0.000	0.000	0.000
309	A	394	VAL	0	0.002	-0.005	30.682	-0.176	-0.176	0.000	0.000	0.000	0.000
310	A	395	LEU	0	0.059	0.037	33.359	0.296	0.296	0.000	0.000	0.000	0.000
311	A	396	ASN	0	0.020	-0.009	37.184	-0.229	-0.229	0.000	0.000	0.000	0.000
312	A	397	ALA	0	-0.040	-0.012	39.437	0.211	0.211	0.000	0.000	0.000	0.000
313	A	398	ASP	-1	-0.854	-0.931	35.370	-16.197	-16.197	0.000	0.000	0.000	0.000
314	A	399	TRP	0	-0.032	-0.022	34.806	0.055	0.055	0.000	0.000	0.000	0.000
315	A	400	SER	0	-0.027	-0.030	31.554	-0.377	-0.377	0.000	0.000	0.000	0.000
316	A	401	GLY	0	0.014	-0.016	30.203	0.230	0.230	0.000	0.000	0.000	0.000
317	A	402	TYR	0	-0.074	-0.064	26.007	0.407	0.407	0.000	0.000	0.000	0.000
318	A	403	SER	0	-0.009	0.005	25.788	-0.275	-0.275	0.000	0.000	0.000	0.000
319	A	404	GLY	0	0.020	-0.003	22.927	0.278	0.278	0.000	0.000	0.000	0.000
320	A	405	SER	0	-0.023	-0.026	21.130	0.437	0.437	0.000	0.000	0.000	0.000
321	A	406	PHE	0	-0.037	-0.014	14.903	-0.166	-0.166	0.000	0.000	0.000	0.000
322	A	408	MET	0	-0.040	-0.015	15.695	2.063	2.063	0.000	0.000	0.000	0.000
323	A	409	ASP	-1	-0.783	-0.902	10.964	-51.002	-51.002	0.000	0.000	0.000	0.000
324	A	410	TYR	0	-0.094	-0.050	10.966	1.870	1.870	0.000	0.000	0.000	0.000
325	A	411	TRP	0	-0.023	-0.022	6.443	-2.564	-2.564	0.000	0.000	0.000	0.000
326	A	412	ALA	0	-0.006	0.021	9.876	-0.117	-0.117	0.000	0.000	0.000	0.000
327	A	413	GLU	-1	-0.954	-0.974	12.465	-40.794	-40.794	0.000	0.000	0.000	0.000
328	A	414	GLY	0	0.010	0.003	14.197	2.137	2.137	0.000	0.000	0.000	0.000
329	A	416	ASP	-1	-0.900	-0.945	16.326	-30.506	-30.506	0.000	0.000	0.000	0.000
330	A	418	TYR	0	0.013	0.003	13.274	-0.894	-0.894	0.000	0.000	0.000	0.000
331	A	419	ARG	1	0.956	0.956	16.126	34.706	34.706	0.000	0.000	0.000	0.000
332	A	420	ALA	0	0.073	0.042	18.897	-1.091	-1.091	0.000	0.000	0.000	0.000
333	A	421	CYS	0	-0.031	0.010	18.375	-0.683	-0.683	0.000	0.000	0.000	0.000
334	A	422	PHE	0	0.054	0.028	20.486	0.132	0.132	0.000	0.000	0.000	0.000
335	A	423	TYR	0	0.019	0.024	20.438	-0.424	-0.424	0.000	0.000	0.000	0.000
336	A	424	VAL	0	-0.003	-0.015	22.876	0.644	0.644	0.000	0.000	0.000	0.000
337	A	425	GLU	-1	-0.757	-0.855	25.846	-21.163	-21.163	0.000	0.000	0.000	0.000
338	A	426	LEU	0	-0.044	-0.028	26.771	0.767	0.767	0.000	0.000	0.000	0.000
339	A	427	ILE	0	-0.026	-0.010	29.626	-0.056	-0.056	0.000	0.000	0.000	0.000
340	A	428	ARG	1	0.710	0.805	31.596	17.119	17.119	0.000	0.000	0.000	0.000
341	A	429	GLY	0	0.059	0.020	34.021	-0.266	-0.266	0.000	0.000	0.000	0.000
342	A	430	ARG	1	0.848	0.941	36.779	14.542	14.542	0.000	0.000	0.000	0.000
343	A	431	PRO	0	-0.012	0.007	36.234	-0.515	-0.515	0.000	0.000	0.000	0.000
344	A	432	LYS	1	0.923	0.949	38.471	14.941	14.941	0.000	0.000	0.000	0.000
345	A	433	GLU	-1	-0.798	-0.865	37.157	-15.592	-15.592	0.000	0.000	0.000	0.000
346	A	434	ASP	-1	-0.831	-0.937	40.384	-14.441	-14.441	0.000	0.000	0.000	0.000
347	A	435	LYS	1	0.899	0.956	42.468	13.226	13.226	0.000	0.000	0.000	0.000
348	A	436	VAL	0	0.042	0.056	37.343	0.114	0.114	0.000	0.000	0.000	0.000
349	A	437	TRP	0	0.004	-0.014	39.740	0.067	0.067	0.000	0.000	0.000	0.000
350	A	438	TRP	0	0.013	0.016	33.631	-0.201	-0.201	0.000	0.000	0.000	0.000
351	A	439	THR	0	-0.008	-0.024	32.061	0.419	0.419	0.000	0.000	0.000	0.000
352	A	440	SER	0	0.025	0.013	29.294	-0.604	-0.604	0.000	0.000	0.000	0.000
353	A	441	ASN	0	-0.008	-0.002	24.347	0.280	0.280	0.000	0.000	0.000	0.000
354	A	442	SER	0	-0.057	-0.023	25.888	-0.097	-0.097	0.000	0.000	0.000	0.000
355	A	443	ILE	0	-0.006	-0.005	20.406	0.235	0.235	0.000	0.000	0.000	0.000
356	A	443	VAL	0	0.010	0.005	24.050	0.031	0.031	0.000	0.000	0.000	0.000
357	A	444	SER	0	-0.028	-0.025	19.915	-0.764	-0.764	0.000	0.000	0.000	0.000
358	A	445	MET	0	-0.010	0.014	22.121	0.359	0.359	0.000	0.000	0.000	0.000
359	A	447	SER	0	-0.010	-0.010	21.803	1.066	1.066	0.000	0.000	0.000	0.000
360	A	448	SER	0	-0.020	-0.008	23.157	-0.959	-0.959	0.000	0.000	0.000	0.000
361	A	449	THR	0	0.066	0.030	25.737	0.254	0.254	0.000	0.000	0.000	0.000
362	A	450	GLU	-1	-0.907	-0.940	27.807	-19.955	-19.955	0.000	0.000	0.000	0.000
363	A	451	PHE	0	-0.013	-0.007	30.120	-0.170	-0.170	0.000	0.000	0.000	0.000
364	A	452	LEU	0	-0.023	-0.009	27.482	0.441	0.441	0.000	0.000	0.000	0.000
365	A	453	GLY	0	0.003	0.005	32.112	0.324	0.324	0.000	0.000	0.000	0.000
366	A	454	GLN	0	0.034	0.030	32.673	-0.752	-0.752	0.000	0.000	0.000	0.000
367	A	455	TRP	0	-0.011	-0.013	30.902	0.356	0.356	0.000	0.000	0.000	0.000
368	A	456	ASN	0	-0.052	-0.019	32.735	-0.254	-0.254	0.000	0.000	0.000	0.000
369	A	457	TRP	0	0.049	0.010	28.076	-0.149	-0.149	0.000	0.000	0.000	0.000
370	A	458	PRO	0	0.046	0.039	30.136	-0.471	-0.471	0.000	0.000	0.000	0.000
371	A	459	ASP	-1	-0.770	-0.899	29.965	-18.868	-18.868	0.000	0.000	0.000	0.000
372	A	460	GLY	0	0.021	0.005	30.903	-0.268	-0.268	0.000	0.000	0.000	0.000
373	A	461	ALA	0	-0.014	0.005	32.779	0.275	0.275	0.000	0.000	0.000	0.000
374	A	462	LYS	1	0.937	0.978	34.603	14.656	14.656	0.000	0.000	0.000	0.000
375	A	463	ILE	0	0.027	0.011	36.864	0.016	0.016	0.000	0.000	0.000	0.000
376	A	464	GLU	-1	-0.924	-0.978	39.489	-13.553	-13.553	0.000	0.000	0.000	0.000
377	A	465	TYR	0	0.017	0.001	38.122	0.117	0.117	0.000	0.000	0.000	0.000
378	A	466	PHE	0	-0.051	-0.024	33.279	-0.106	-0.106	0.000	0.000	0.000	0.000
379	A	467	LEU	-1	-0.971	-0.957	39.279	-13.737	-13.737	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:ARG)