FMO DATABASE

FMODB ID: 3GG1L

Calculation Name: 1VFS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: d-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-n,o-cycloserylamide | lysine nz-carboxylic acid | chloride ion

Ligand 3-letter code: DCS | KCX | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VFS

Chain ID: A

ChEMBL ID:

UniProt ID: Q65YW7

Base Structure: X-ray

Registration Date: 2025-10-06

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	383
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5718743.217169
FMO2-HF: Nuclear repulsion	5576643.020899
FMO2-HF: Total energy	-142100.196269
FMO2-MP2: Total energy	-142516.824544

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
1.019	3.234	-0.006	-0.9	-1.309	0.002

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.045

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	5	PRO	0	-0.014	-0.019	3.611	-1.228	0.738	-0.005	-0.886	-1.075	0.002
4	A	6	THR	0	0.024	0.016	4.398	1.390	1.639	-0.001	-0.014	-0.234	0.000
5	A	7	ARG	1	0.771	0.879	6.935	2.395	2.395	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.017	-0.010	10.302	0.526	0.526	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.000	0.009	9.702	-0.905	-0.905	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.028	0.015	11.829	0.471	0.471	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.803	-0.865	11.943	-0.718	-0.718	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.048	-0.029	13.806	0.207	0.207	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.736	-0.846	15.809	-0.422	-0.422	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.029	-0.014	17.011	0.053	0.053	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.847	-0.916	19.827	-0.315	-0.315	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.095	-0.041	21.379	0.055	0.055	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.017	0.014	21.932	0.032	0.032	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.845	0.913	23.747	0.378	0.378	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.042	-0.016	25.767	0.034	0.034	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.014	0.015	25.765	0.065	0.065	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.014	0.013	27.808	0.022	0.022	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.925	0.961	30.072	0.216	0.216	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.011	0.012	31.714	0.020	0.020	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.007	-0.015	31.288	0.014	0.014	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.904	0.951	33.226	0.259	0.259	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.041	-0.017	36.120	0.013	0.013	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.887	0.952	36.824	0.184	0.184	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.004	0.017	39.110	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.006	-0.005	40.812	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.874	0.924	41.817	0.142	0.142	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.019	0.025	41.194	0.005	0.005	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.024	-0.005	38.669	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.007	-0.002	32.274	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	MET	0	0.004	0.006	34.005	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.019	0.014	28.852	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.037	-0.028	30.671	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.024	0.011	25.927	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.929	0.980	26.240	0.442	0.442	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.057	-0.040	26.480	0.011	0.011	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.047	0.023	18.682	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.051	0.039	22.031	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.011	-0.004	23.574	0.019	0.019	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.028	0.032	21.504	0.023	0.023	0.000	0.000	0.000	0.000
42	A	44	HIS	0	0.005	-0.009	19.310	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.055	0.036	18.218	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.003	0.001	19.248	0.088	0.088	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.051	0.030	19.991	0.085	0.085	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.018	0.022	16.728	0.121	0.121	0.000	0.000	0.000	0.000
47	A	49	CYS	0	-0.037	-0.021	19.392	0.115	0.115	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.001	0.002	22.089	0.090	0.090	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.796	0.886	19.263	1.012	1.012	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.014	0.009	21.310	0.067	0.067	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.007	-0.009	23.391	0.066	0.066	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.001	-0.005	26.687	0.033	0.033	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.856	-0.923	25.015	-0.342	-0.342	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.019	0.000	27.219	0.040	0.040	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.065	-0.038	28.876	0.038	0.038	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.047	-0.020	30.381	0.020	0.020	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.021	-0.010	32.228	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	60	TRP	0	0.011	0.000	34.248	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.000	0.012	28.392	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.025	0.001	31.615	0.023	0.023	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.052	-0.040	29.576	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.016	-0.010	31.404	0.035	0.035	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.010	-0.031	31.315	0.023	0.023	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.063	0.027	32.423	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.810	-0.899	29.215	-0.547	-0.547	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.752	-0.875	27.398	-0.665	-0.665	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.008	0.003	28.102	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.008	-0.012	30.284	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.937	-0.963	23.138	-0.991	-0.991	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.006	-0.008	25.202	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.773	0.877	26.982	0.456	0.456	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.006	0.001	26.117	0.013	0.013	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.025	-0.002	22.933	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.011	0.013	24.273	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.036	-0.002	24.323	0.040	0.040	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.011	-0.002	28.148	0.019	0.019	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.031	0.009	31.739	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.864	0.950	34.556	0.294	0.294	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.031	0.010	30.546	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.007	0.010	34.473	0.019	0.019	0.000	0.000	0.000	0.000
81	A	83	CYS	0	-0.031	0.026	34.346	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	84	TRP	0	0.025	-0.022	34.603	0.026	0.026	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.089	-0.040	34.521	0.020	0.020	0.000	0.000	0.000	0.000
84	A	86	TRP	0	0.028	0.010	37.038	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.050	-0.036	38.361	0.009	0.009	0.000	0.000	0.000	0.000
86	A	88	PRO	0	-0.004	-0.017	41.006	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.025	-0.006	42.253	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.002	0.019	38.540	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.021	0.017	34.801	0.019	0.019	0.000	0.000	0.000	0.000
90	A	92	TRP	0	0.003	-0.041	37.898	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.794	0.903	40.574	0.321	0.321	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.796	-0.910	35.789	-0.398	-0.398	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.001	0.015	36.337	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.022	-0.005	37.321	0.006	0.006	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.835	-0.920	38.833	-0.330	-0.330	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.055	-0.048	33.404	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.874	-0.935	35.998	-0.318	-0.318	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.034	-0.013	33.458	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.778	-0.855	37.408	-0.279	-0.279	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.016	-0.001	38.777	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.015	-0.006	40.392	0.021	0.021	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.000	-0.002	42.355	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.028	-0.034	44.567	0.008	0.008	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.041	0.013	47.186	0.008	0.008	0.000	0.000	0.000	0.000
105	A	107	MET	0	0.053	0.024	49.447	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.003	0.016	42.877	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.011	0.014	45.318	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.027	0.013	46.798	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.801	-0.901	49.279	-0.208	-0.208	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.818	-0.895	44.523	-0.300	-0.300	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.008	0.002	44.985	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.778	0.860	46.394	0.202	0.202	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.022	-0.012	48.596	0.004	0.004	0.000	0.000	0.000	0.000
114	A	116	ALA	0	-0.013	-0.015	43.783	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.024	0.016	45.597	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.846	0.923	47.092	0.201	0.201	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.037	-0.018	46.251	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.001	0.007	43.596	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.052	-0.007	45.098	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.792	0.887	40.283	0.309	0.309	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.015	0.000	46.745	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.002	-0.002	44.519	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.745	0.836	41.850	0.282	0.282	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.026	0.012	42.991	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.013	-0.008	41.448	0.013	0.013	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.053	0.026	45.172	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.783	0.925	42.043	0.280	0.280	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.076	0.041	46.623	0.004	0.004	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.839	-0.913	47.590	-0.228	-0.228	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.011	-0.015	48.186	0.009	0.009	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.015	-0.008	49.931	0.009	0.009	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.112	-0.042	42.342	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.015	0.009	46.349	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.895	0.959	38.672	0.306	0.306	0.000	0.000	0.000	0.000
135	A	137	ASN	0	0.035	0.006	41.189	0.006	0.006	0.000	0.000	0.000	0.000
136	A	138	GLY	0	-0.013	-0.010	44.707	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	CYS	0	-0.007	0.015	46.990	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	GLN	0	0.046	0.022	50.676	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.028	-0.009	53.127	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.058	-0.021	55.956	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.856	-0.928	54.811	-0.174	-0.174	0.000	0.000	0.000	0.000
142	A	144	TRP	0	-0.078	-0.070	50.286	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.041	0.011	55.738	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.930	-0.947	57.208	-0.162	-0.162	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.021	-0.019	49.949	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.006	0.002	54.153	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.064	0.038	55.558	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.017	-0.015	55.120	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.015	-0.010	52.125	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.012	0.003	53.744	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.016	0.002	56.383	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.009	-0.017	52.588	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.005	0.005	52.396	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.012	0.003	54.267	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.909	-0.926	54.563	-0.189	-0.189	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.033	0.002	53.918	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.049	-0.005	50.598	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.005	-0.004	48.371	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	161	GLN	0	0.042	0.016	47.207	0.004	0.004	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.001	-0.010	47.590	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.018	-0.021	43.447	0.008	0.008	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.003	-0.006	45.152	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.007	0.011	46.205	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	TRP	0	0.028	0.000	39.738	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.020	0.000	45.219	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	HIS	0	-0.031	-0.038	38.064	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.018	0.011	42.931	0.004	0.004	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.034	-0.020	42.544	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	171	CYS	0	0.006	0.013	42.851	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.019	-0.026	41.859	0.009	0.009	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.939	-0.976	39.172	-0.233	-0.233	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.804	-0.882	41.030	-0.172	-0.172	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.034	-0.036	42.959	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	GLY	0	-0.001	0.002	45.675	0.008	0.008	0.000	0.000	0.000	0.000
175	A	177	HIS	0	0.055	0.058	47.635	0.008	0.008	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.040	-0.032	49.552	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.009	-0.030	48.580	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.029	0.025	46.263	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.956	0.973	49.013	0.124	0.124	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.024	0.015	52.420	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	GLN	0	0.007	0.002	46.355	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.022	-0.007	48.858	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.954	-0.979	50.942	-0.134	-0.134	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.044	0.013	53.179	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	PHE	0	-0.040	-0.019	47.790	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.890	0.951	51.242	0.147	0.147	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.873	-0.926	54.065	-0.134	-0.134	0.000	0.000	0.000	0.000
188	A	190	MET	0	-0.059	-0.017	52.652	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.016	0.016	50.506	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.011	-0.002	53.544	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	TYR	0	0.001	-0.011	57.054	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.022	0.006	53.790	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.806	-0.911	53.705	-0.155	-0.155	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.735	0.877	56.434	0.144	0.144	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.920	-0.950	58.613	-0.136	-0.136	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.031	-0.004	58.184	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.058	-0.040	51.659	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.912	-0.963	53.060	-0.163	-0.163	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.080	-0.018	48.163	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.808	-0.886	43.161	-0.243	-0.243	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.068	-0.033	41.733	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.834	0.918	45.048	0.174	0.174	0.000	0.000	0.000	0.000
203	A	205	HIS	0	0.010	-0.006	40.908	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.004	-0.001	44.035	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.047	0.036	41.157	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	208	ASN	0	0.057	0.026	37.800	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	209	SER	0	0.053	0.021	33.775	0.004	0.004	0.000	0.000	0.000	0.000
208	A	210	PRO	0	0.011	0.015	36.297	0.009	0.009	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.054	0.048	38.814	0.015	0.015	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.023	-0.034	37.498	0.010	0.010	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.059	-0.031	34.946	0.009	0.009	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.047	-0.036	39.353	0.015	0.015	0.000	0.000	0.000	0.000
213	A	215	LEU	0	0.011	0.022	42.998	0.011	0.011	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.044	0.031	45.008	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.917	-0.961	45.979	-0.144	-0.144	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.037	-0.053	44.791	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	219	HIS	0	-0.028	-0.015	42.186	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	220	PHE	0	-0.048	-0.020	43.783	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.736	-0.844	44.791	-0.190	-0.190	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.062	-0.033	37.831	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.009	0.030	37.443	0.003	0.003	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.808	0.897	36.087	0.270	0.270	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.035	-0.018	32.417	0.009	0.009	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.058	0.023	30.578	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.014	-0.009	28.143	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.034	0.022	28.733	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.009	-0.007	26.316	0.017	0.017	0.000	0.000	0.000	0.000
228	A	230	TYR	0	-0.007	-0.018	23.479	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.050	0.029	24.895	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.060	-0.037	26.155	0.028	0.028	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.007	-0.001	28.865	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	234	PRO	0	-0.077	-0.050	32.642	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.086	0.035	34.873	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.007	0.007	35.947	0.008	0.008	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.914	-0.966	37.153	-0.166	-0.166	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.050	-0.022	37.802	0.009	0.009	0.000	0.000	0.000	0.000
237	A	239	GLY	0	0.030	0.038	37.187	0.009	0.009	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.018	-0.030	32.049	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	241	PRO	0	0.020	-0.002	28.605	0.005	0.005	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.066	0.044	30.368	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	GLN	0	-0.017	-0.004	31.681	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.025	-0.003	33.704	0.002	0.002	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.028	-0.002	32.863	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.098	-0.043	29.474	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.891	0.910	20.792	0.278	0.278	0.000	0.000	0.000	0.000
246	A	248	PRO	0	-0.002	0.004	23.030	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.032	0.018	21.250	0.008	0.008	0.000	0.000	0.000	0.000
248	A	250	MET	0	-0.038	0.003	18.234	-0.087	-0.087	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.051	-0.031	16.240	0.178	0.178	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.037	0.002	15.531	-0.153	-0.153	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.831	0.880	12.067	0.360	0.360	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.008	-0.017	12.768	-0.368	-0.368	0.000	0.000	0.000	0.000
253	A	255	SER	0	0.013	0.024	10.457	0.232	0.232	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.070	-0.036	12.698	-0.266	-0.266	0.000	0.000	0.000	0.000
255	A	257	ALA	0	0.008	-0.001	14.789	0.137	0.137	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.035	-0.028	15.846	0.059	0.059	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.018	0.013	18.995	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.930	0.975	21.521	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	261	THR	0	0.025	0.011	25.069	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.071	-0.024	28.735	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	263	PRO	0	0.052	0.025	31.424	0.008	0.008	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.033	0.030	35.042	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	265	GLY	0	-0.002	-0.005	37.577	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	266	HIS	0	-0.064	-0.031	31.547	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.015	0.009	34.562	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	268	VAL	0	-0.011	-0.006	28.941	0.002	0.002	0.000	0.000	0.000	0.000
267	A	269	SER	0	0.001	-0.025	27.956	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	270	TYR	0	0.007	-0.004	26.474	0.026	0.026	0.000	0.000	0.000	0.000
269	A	271	GLY	0	-0.014	-0.020	31.537	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	272	HIS	0	-0.010	0.012	33.450	0.006	0.006	0.000	0.000	0.000	0.000
271	A	273	HIS	0	-0.043	-0.033	33.923	0.007	0.007	0.000	0.000	0.000	0.000
272	A	274	TYR	0	-0.029	-0.032	31.733	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.001	-0.009	34.443	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	276	THR	0	-0.016	0.006	32.492	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.908	-0.950	35.345	0.027	0.027	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.038	-0.038	35.298	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.969	-0.989	33.385	0.173	0.173	0.000	0.000	0.000	0.000
278	A	280	THR	0	-0.004	-0.006	30.522	0.016	0.016	0.000	0.000	0.000	0.000
279	A	281	HIS	1	0.895	0.946	25.971	-0.271	-0.271	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.024	0.000	26.104	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.047	0.018	20.804	0.048	0.048	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.060	-0.026	19.181	-0.063	-0.063	0.000	0.000	0.000	0.000
283	A	285	VAL	0	0.089	0.041	17.828	0.040	0.040	0.000	0.000	0.000	0.000
284	A	286	PRO	0	-0.026	-0.001	14.048	-0.072	-0.072	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.039	-0.001	15.342	-0.243	-0.243	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.014	-0.001	17.637	0.141	0.141	0.000	0.000	0.000	0.000
287	A	289	TYR	0	-0.014	-0.011	20.998	-0.068	-0.068	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.041	-0.022	20.686	0.004	0.004	0.000	0.000	0.000	0.000
289	A	291	ASP	-1	-0.753	-0.834	16.305	-1.443	-1.443	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.053	0.038	18.870	-0.042	-0.042	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.029	0.006	19.335	0.075	0.075	0.000	0.000	0.000	0.000
292	A	294	PRO	0	0.031	0.025	22.917	0.023	0.023	0.000	0.000	0.000	0.000
293	A	295	ARG	1	1.008	0.989	26.740	0.371	0.371	0.000	0.000	0.000	0.000
294	A	296	ASN	0	-0.014	0.005	28.529	0.048	0.048	0.000	0.000	0.000	0.000
295	A	297	ALA	0	0.043	0.042	27.761	0.029	0.029	0.000	0.000	0.000	0.000
296	A	298	SER	0	-0.053	-0.049	29.471	0.017	0.017	0.000	0.000	0.000	0.000
297	A	299	GLY	0	-0.013	0.010	30.282	0.010	0.010	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.857	0.915	30.621	0.220	0.220	0.000	0.000	0.000	0.000
299	A	301	GLY	0	0.030	0.018	26.962	0.010	0.010	0.000	0.000	0.000	0.000
300	A	302	PRO	0	-0.036	-0.007	26.595	0.026	0.026	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.014	-0.003	20.751	-0.049	-0.049	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.016	0.022	20.434	0.041	0.041	0.000	0.000	0.000	0.000
303	A	305	VAL	0	0.060	0.009	19.522	0.015	0.015	0.000	0.000	0.000	0.000
304	A	306	ALA	0	0.065	0.032	20.247	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	307	GLY	0	-0.008	0.000	21.715	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.832	0.903	23.623	-0.292	-0.292	0.000	0.000	0.000	0.000
307	A	309	ILE	0	0.021	0.013	24.766	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	310	ARG	1	0.758	0.882	24.436	-0.190	-0.190	0.000	0.000	0.000	0.000
309	A	311	ARG	1	0.905	0.941	26.995	0.065	0.065	0.000	0.000	0.000	0.000
310	A	312	ALA	0	0.000	0.003	26.055	0.018	0.018	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.005	0.012	27.105	0.003	0.003	0.000	0.000	0.000	0.000
312	A	314	GLY	0	0.036	0.016	28.808	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	315	ARG	1	0.838	0.905	29.499	0.187	0.187	0.000	0.000	0.000	0.000
314	A	316	ILE	0	0.035	0.053	23.981	0.009	0.009	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.040	-0.020	23.668	0.004	0.004	0.000	0.000	0.000	0.000
316	A	318	MET	0	0.020	0.007	22.105	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.823	-0.917	18.121	-0.909	-0.909	0.000	0.000	0.000	0.000
318	A	320	GLN	0	-0.024	0.003	18.033	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	321	PHE	0	-0.001	-0.002	20.257	0.028	0.028	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.038	0.025	21.895	0.014	0.014	0.000	0.000	0.000	0.000
321	A	323	VAL	0	0.020	0.011	23.213	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	324	ASP	-1	-0.754	-0.849	25.249	0.109	0.109	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.017	-0.020	22.460	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	326	GLY	0	0.044	0.032	27.063	0.017	0.017	0.000	0.000	0.000	0.000
325	A	327	GLU	-1	-0.889	-0.954	29.726	0.228	0.228	0.000	0.000	0.000	0.000
326	A	328	ASP	-1	-0.857	-0.886	25.718	0.302	0.302	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.036	-0.027	23.788	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	330	ALA	0	-0.011	-0.011	19.356	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.956	-0.980	16.173	1.098	1.098	0.000	0.000	0.000	0.000
330	A	332	ALA	0	-0.043	-0.031	15.219	-0.036	-0.036	0.000	0.000	0.000	0.000
331	A	333	GLY	0	0.008	0.000	11.527	0.265	0.265	0.000	0.000	0.000	0.000
332	A	334	ASP	-1	-0.826	-0.898	11.641	1.160	1.160	0.000	0.000	0.000	0.000
333	A	335	GLU	-1	-0.915	-0.970	12.107	0.314	0.314	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.040	-0.014	14.157	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	337	VAL	0	0.011	0.007	16.399	-0.136	-0.136	0.000	0.000	0.000	0.000
336	A	338	ILE	0	-0.027	-0.016	17.541	0.028	0.028	0.000	0.000	0.000	0.000
337	A	339	LEU	0	-0.031	-0.030	19.813	0.036	0.036	0.000	0.000	0.000	0.000
338	A	340	GLY	0	0.024	0.002	19.728	-0.078	-0.078	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.882	-0.946	21.265	-0.150	-0.150	0.000	0.000	0.000	0.000
340	A	342	ALA	0	0.043	0.018	23.483	0.045	0.045	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.924	-0.963	25.820	-0.021	-0.021	0.000	0.000	0.000	0.000
342	A	344	ARG	1	0.729	0.852	18.340	0.180	0.180	0.000	0.000	0.000	0.000
343	A	345	GLY	0	-0.021	-0.001	23.314	0.045	0.045	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.836	-0.901	19.165	-0.065	-0.065	0.000	0.000	0.000	0.000
345	A	347	PRO	0	-0.029	-0.005	22.392	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	348	THR	0	0.020	-0.018	23.746	-0.051	-0.051	0.000	0.000	0.000	0.000
347	A	349	ALA	0	0.015	-0.017	25.177	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	350	GLU	-1	-0.806	-0.899	26.432	-0.252	-0.252	0.000	0.000	0.000	0.000
349	A	351	ASP	-1	-0.833	-0.886	28.170	-0.153	-0.153	0.000	0.000	0.000	0.000
350	A	352	TRP	0	-0.013	-0.028	23.656	-0.018	-0.018	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.026	0.003	28.310	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	354	GLN	0	-0.015	-0.014	30.965	0.016	0.016	0.000	0.000	0.000	0.000
353	A	355	ALA	0	-0.040	-0.015	29.914	0.009	0.009	0.000	0.000	0.000	0.000
354	A	356	ALA	0	-0.049	-0.036	29.590	0.004	0.004	0.000	0.000	0.000	0.000
355	A	357	HIS	0	-0.096	-0.048	31.723	0.004	0.004	0.000	0.000	0.000	0.000
356	A	358	THR	0	-0.008	-0.020	30.686	0.003	0.003	0.000	0.000	0.000	0.000
357	A	359	ILE	0	0.071	0.036	33.212	0.016	0.016	0.000	0.000	0.000	0.000
358	A	360	ALA	0	0.056	0.012	29.402	-0.035	-0.035	0.000	0.000	0.000	0.000
359	A	361	TYR	0	0.004	-0.007	28.567	-0.051	-0.051	0.000	0.000	0.000	0.000
360	A	362	GLU	-1	-0.828	-0.857	28.625	-0.492	-0.492	0.000	0.000	0.000	0.000
361	A	363	ILE	0	-0.043	-0.015	24.851	-0.056	-0.056	0.000	0.000	0.000	0.000
362	A	364	VAL	0	0.025	0.010	23.248	-0.052	-0.052	0.000	0.000	0.000	0.000
363	A	365	THR	0	-0.024	-0.025	22.836	-0.093	-0.093	0.000	0.000	0.000	0.000
364	A	366	ARG	1	0.797	0.876	24.196	0.511	0.511	0.000	0.000	0.000	0.000
365	A	367	ILE	0	-0.009	0.024	18.008	-0.027	-0.027	0.000	0.000	0.000	0.000
366	A	368	GLY	0	0.050	0.026	19.582	-0.064	-0.064	0.000	0.000	0.000	0.000
367	A	369	GLY	0	0.010	-0.005	17.507	-0.124	-0.124	0.000	0.000	0.000	0.000
368	A	370	ARG	1	0.736	0.833	14.460	1.095	1.095	0.000	0.000	0.000	0.000
369	A	371	VAL	0	-0.011	0.009	13.306	-0.259	-0.259	0.000	0.000	0.000	0.000
370	A	372	PRO	0	0.003	0.019	8.957	0.149	0.149	0.000	0.000	0.000	0.000
371	A	373	ARG	1	0.779	0.858	11.536	1.874	1.874	0.000	0.000	0.000	0.000
372	A	374	VAL	0	-0.007	0.000	8.436	-0.616	-0.616	0.000	0.000	0.000	0.000
373	A	375	TYR	0	0.000	-0.026	10.769	0.410	0.410	0.000	0.000	0.000	0.000
374	A	376	LEU	0	0.012	0.014	11.330	0.007	0.007	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.048	0.028	14.350	0.013	0.013	0.000	0.000	0.000	0.000
376	A	378	GLY	0	-0.030	-0.025	16.978	-0.123	-0.123	0.000	0.000	0.000	0.000
377	A	379	LEU	0	-0.049	-0.029	19.037	0.045	0.045	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.910	-0.957	14.186	-0.782	-0.782	0.000	0.000	0.000	0.000
379	A	381	HIS	0	0.000	0.002	15.807	-0.166	-0.166	0.000	0.000	0.000	0.000
380	A	382	HIS	0	-0.011	-0.015	18.201	-0.067	-0.067	0.000	0.000	0.000	0.000
381	A	383	HIS	0	-0.003	-0.020	13.215	-0.190	-0.190	0.000	0.000	0.000	0.000
382	A	384	HIS	0	-0.025	0.000	13.478	-0.343	-0.343	0.000	0.000	0.000	0.000
383	A	385	HIS	-1	-0.862	-0.915	15.362	-1.632	-1.632	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)