FMO DATABASE

FMODB ID: 2GLRR

Calculation Name: 4V8P-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | zinc ion

Ligand 3-letter code: MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q245F2

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	409
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4890638.972863
FMO2-HF: Nuclear repulsion	4735678.009177
FMO2-HF: Total energy	-154960.963686
FMO2-MP2: Total energy	-155421.849045

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
348.941	351.24	5.892	-2.636	-5.551	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.919

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ARG	1	0.868	0.919	2.913	36.945	38.852	0.177	-0.634	-1.450	-0.002
4	A	5	PRO	0	0.076	0.043	5.259	2.493	2.531	-0.001	-0.002	-0.035	0.000
29	A	30	THR	0	-0.050	-0.025	2.269	-5.964	-7.474	5.643	-1.298	-2.834	0.002
30	A	31	ALA	0	-0.013	0.014	4.471	-2.694	-2.522	-0.001	-0.011	-0.159	0.000
272	A	273	TYR	0	-0.064	-0.042	4.522	-0.127	0.041	-0.001	-0.016	-0.150	0.000
287	A	288	PRO	0	-0.035	-0.010	3.913	2.341	2.475	-0.001	-0.015	-0.118	0.000
290	A	291	ALA	0	-0.013	-0.001	4.651	-3.930	-3.830	-0.001	-0.004	-0.094	0.000
291	A	292	ASN	0	-0.056	-0.039	3.025	-20.355	-19.065	0.077	-0.656	-0.711	-0.006
5	A	6	GLN	0	0.031	0.007	8.788	0.705	0.705	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.013	-0.002	10.396	0.038	0.038	0.000	0.000	0.000	0.000
7	A	8	HIS	1	0.855	0.899	13.672	17.884	17.884	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.036	0.002	17.483	-0.291	-0.291	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.015	-0.023	18.008	1.074	1.074	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.825	-0.914	22.402	-10.398	-10.398	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.007	-0.005	26.139	0.056	0.056	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.895	0.941	27.985	9.667	9.667	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.809	-0.890	29.557	-9.186	-9.186	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.039	-0.011	28.924	-0.280	-0.280	0.000	0.000	0.000	0.000
15	A	16	ASN	0	0.035	0.006	25.611	-0.758	-0.758	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.869	0.934	26.180	9.909	9.909	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.003	0.002	21.206	-0.466	-0.466	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.021	0.008	22.780	0.558	0.558	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.023	0.009	22.303	-0.501	-0.501	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.061	-0.037	18.926	-0.268	-0.268	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.951	0.983	16.146	14.576	14.576	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.003	0.000	14.011	0.232	0.232	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.013	0.005	8.319	-1.238	-1.238	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.008	0.021	5.716	0.752	0.752	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.015	0.007	7.273	-2.626	-2.626	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.005	0.002	5.634	-2.056	-2.056	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.015	-0.010	6.637	-1.835	-1.835	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.014	-0.006	7.282	0.228	0.228	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.025	0.008	5.949	0.368	0.368	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.047	0.027	7.860	3.226	3.226	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.880	0.929	10.949	22.216	22.216	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.064	0.029	13.575	1.099	1.099	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.817	-0.908	16.828	-17.097	-17.097	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.046	-0.024	14.394	0.983	0.983	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.018	0.007	15.994	0.902	0.902	0.000	0.000	0.000	0.000
38	A	39	HIS	0	0.061	0.039	18.702	0.668	0.668	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.964	0.998	21.687	12.886	12.886	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.021	-0.011	20.010	0.705	0.705	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.061	0.043	22.424	0.658	0.658	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.021	-0.010	24.086	0.777	0.777	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.871	-0.965	26.209	-10.484	-10.484	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.037	-0.027	23.780	0.454	0.454	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.033	-0.021	27.537	0.579	0.579	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.790	0.911	29.805	10.555	10.555	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.008	-0.008	29.266	0.578	0.578	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.989	0.999	32.255	9.309	9.309	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.874	0.960	34.344	8.704	8.704	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.060	0.036	37.544	0.090	0.090	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.013	0.010	40.976	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.008	-0.023	43.134	0.077	0.077	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.018	0.002	46.014	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.000	0.001	48.898	0.040	0.040	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.991	1.001	52.462	5.341	5.341	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.023	0.004	53.063	0.042	0.042	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.050	-0.022	56.668	0.016	0.016	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.124	0.054	59.900	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.961	0.989	63.148	4.815	4.815	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.079	0.060	60.463	0.021	0.021	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.072	-0.057	55.684	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.006	-0.004	57.224	0.095	0.095	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.013	-0.017	58.770	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	65	MET	0	0.022	0.001	60.491	0.036	0.036	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.034	0.008	62.871	0.058	0.058	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.015	-0.021	65.358	0.031	0.031	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.067	0.042	68.523	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.062	-0.036	68.953	0.052	0.052	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.796	-0.895	70.516	-4.444	-4.444	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.087	-0.054	71.192	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	TRP	0	0.031	-0.004	72.750	0.051	0.051	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.053	0.044	74.805	0.056	0.056	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.040	-0.045	75.439	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.038	0.027	76.926	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.938	0.973	78.509	4.068	4.068	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.047	0.041	78.320	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.007	0.008	74.360	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.000	0.002	69.883	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	80	ARG	1	1.031	0.999	69.767	4.539	4.539	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.033	0.016	64.459	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.047	0.008	66.887	0.056	0.056	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.856	0.933	69.495	4.436	4.436	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.027	-0.012	70.282	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.049	0.036	72.726	0.046	0.046	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.017	-0.003	76.011	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.016	0.000	78.178	0.058	0.058	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.063	0.041	80.086	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.006	0.009	74.989	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	90	HIS	0	0.096	0.050	74.801	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.802	0.902	66.277	4.681	4.681	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.002	-0.012	73.124	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.033	0.019	75.178	0.021	0.021	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.062	-0.029	69.927	-0.113	-0.113	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.000	-0.006	67.408	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.024	-0.011	67.252	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.004	-0.008	63.296	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.044	0.014	61.111	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.022	-0.020	56.795	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.035	0.020	58.767	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.043	-0.002	61.424	0.046	0.046	0.000	0.000	0.000	0.000
101	A	102	ARG	1	1.022	1.008	61.988	4.807	4.807	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.908	0.945	62.184	4.988	4.988	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.077	0.059	61.388	0.092	0.092	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.881	0.957	56.736	5.430	5.430	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.009	-0.008	49.762	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.074	0.033	49.919	0.046	0.046	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.051	0.032	49.713	0.042	0.042	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.052	-0.022	50.623	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.023	-0.003	46.217	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.951	0.991	47.014	6.154	6.154	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.054	0.020	45.851	-0.153	-0.153	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.092	0.040	44.319	-0.123	-0.123	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.860	0.925	41.855	7.024	7.024	0.000	0.000	0.000	0.000
114	A	115	ARG	1	1.037	1.019	33.114	8.666	8.666	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.031	-0.020	35.471	-0.181	-0.181	0.000	0.000	0.000	0.000
116	A	117	HIS	0	0.072	0.045	33.929	-0.271	-0.271	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.812	0.892	29.981	9.147	9.147	0.000	0.000	0.000	0.000
118	A	119	ARG	1	1.008	1.021	27.864	10.126	10.126	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.008	-0.003	22.873	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.029	0.002	22.728	0.508	0.508	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.067	0.019	21.351	-0.522	-0.522	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.063	0.028	16.334	-0.658	-0.658	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.090	0.042	17.258	-0.170	-0.170	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.928	0.961	18.065	11.260	11.260	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.899	0.961	16.192	13.954	13.954	0.000	0.000	0.000	0.000
126	A	127	HIS	0	0.083	0.062	12.800	-1.387	-1.387	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.014	0.006	13.632	-0.940	-0.940	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.015	-0.019	15.630	-0.329	-0.329	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.044	0.024	10.804	-0.291	-0.291	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.016	0.018	11.029	-1.205	-1.205	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.019	-0.022	12.071	-0.480	-0.480	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.015	-0.003	12.142	0.292	0.292	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.037	0.041	7.868	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.005	-0.008	9.564	-0.695	-0.695	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.102	-0.080	11.898	0.865	0.865	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.015	0.024	9.202	0.954	0.954	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.014	0.002	7.261	-0.281	-0.281	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.100	0.040	11.346	1.340	1.340	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.037	0.018	12.783	1.168	1.168	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.002	0.005	11.596	1.034	1.034	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.019	-0.004	14.895	1.370	1.370	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.037	0.006	17.446	1.079	1.079	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.004	0.015	18.344	0.885	0.885	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.800	0.906	19.578	14.467	14.467	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.021	-0.014	21.372	0.679	0.679	0.000	0.000	0.000	0.000
146	A	147	HIS	0	-0.110	-0.071	20.668	0.311	0.311	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.875	0.942	23.114	11.020	11.020	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.038	0.008	18.595	0.156	0.156	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.023	0.018	21.867	-0.323	-0.323	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.034	-0.019	23.875	-0.176	-0.176	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.057	-0.019	19.105	0.115	0.115	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.028	0.022	20.244	-0.772	-0.772	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.790	-0.872	15.168	-19.194	-19.194	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.036	-0.010	13.739	0.820	0.820	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.031	-0.038	11.032	-1.522	-1.522	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.058	0.033	14.016	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.047	-0.019	15.357	0.543	0.543	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.026	0.010	18.455	0.182	0.182	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.756	-0.906	21.991	-11.402	-11.402	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.847	-0.955	24.342	-11.875	-11.875	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.013	0.006	26.409	0.459	0.459	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.047	-0.026	25.652	0.344	0.344	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.786	-0.906	24.886	-11.364	-11.364	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.032	0.006	28.791	0.260	0.260	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.018	0.006	29.173	0.422	0.422	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.891	-0.957	33.294	-7.914	-7.914	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.942	0.954	36.485	7.243	7.243	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.034	0.010	35.893	-0.089	-0.089	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.961	0.977	35.817	7.001	7.001	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.070	0.054	35.191	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.062	0.039	31.532	-0.230	-0.230	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.015	-0.018	31.515	-0.279	-0.279	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.025	-0.015	33.109	-0.140	-0.140	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.003	0.010	24.786	-0.062	-0.062	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.003	-0.014	27.043	-0.282	-0.282	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.889	0.950	28.868	8.449	8.449	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.878	0.953	29.706	9.581	9.581	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.034	0.021	23.892	-0.168	-0.168	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.053	0.045	24.926	-0.532	-0.532	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.001	-0.005	24.921	-0.220	-0.220	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.032	-0.033	26.097	0.154	0.154	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.762	-0.863	27.324	-10.635	-10.635	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.785	-0.895	24.705	-12.086	-12.086	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.043	-0.032	27.527	0.156	0.156	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.035	0.024	30.481	0.279	0.279	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.887	0.942	26.014	11.900	11.900	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.113	-0.048	29.580	0.179	0.179	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.065	-0.023	32.253	0.235	0.235	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.866	-0.932	34.731	-8.719	-8.719	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.107	-0.067	33.205	0.028	0.028	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.964	0.993	35.015	7.556	7.556	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.031	0.019	37.633	0.190	0.190	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.025	0.003	39.396	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.863	0.948	35.999	8.224	8.224	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.070	0.024	40.351	0.200	0.200	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.037	0.012	42.167	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	198	GLN	0	0.075	0.025	44.731	0.071	0.071	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.030	-0.016	42.106	0.039	0.039	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.975	0.986	43.102	6.800	6.800	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.029	0.021	45.130	0.013	0.013	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.854	0.928	43.826	6.805	6.805	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.078	0.040	43.763	-0.107	-0.107	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.923	0.969	38.924	7.548	7.548	0.000	0.000	0.000	0.000
204	A	205	ARG	1	1.024	1.007	41.680	6.580	6.580	0.000	0.000	0.000	0.000
205	A	206	TYR	0	0.058	0.020	39.168	0.043	0.043	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.868	0.935	34.029	8.902	8.902	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.069	0.041	33.546	0.090	0.090	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.933	0.974	29.228	9.610	9.610	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.830	0.896	26.179	10.703	10.703	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.090	0.059	26.356	-0.201	-0.201	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.046	0.028	23.671	-0.440	-0.440	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.071	-0.017	20.100	0.493	0.493	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.025	0.013	21.959	-0.421	-0.421	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.051	-0.035	18.669	0.245	0.245	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.047	0.028	21.358	-0.315	-0.315	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.020	-0.005	22.748	-0.203	-0.203	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.011	0.008	23.312	0.296	0.296	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.957	-0.985	27.075	-10.215	-10.215	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.947	0.972	29.137	8.675	8.675	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.022	0.010	28.410	0.220	0.220	0.000	0.000	0.000	0.000
221	A	222	THR	0	0.009	0.003	30.846	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.046	0.028	26.562	0.130	0.130	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.019	-0.017	30.661	-0.098	-0.098	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.906	0.950	31.545	8.125	8.125	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.000	0.025	32.711	0.111	0.111	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.019	-0.013	28.009	0.105	0.105	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.949	0.990	32.460	8.148	8.148	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.015	-0.023	34.532	-0.122	-0.122	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.001	0.025	32.218	0.184	0.184	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.004	-0.008	33.516	-0.159	-0.159	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.005	-0.014	30.674	-0.161	-0.161	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.023	0.031	28.116	-0.465	-0.465	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.803	-0.867	25.589	-10.943	-10.943	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.041	0.013	25.919	-0.326	-0.326	0.000	0.000	0.000	0.000
235	A	236	CYS	0	-0.083	-0.025	22.587	0.176	0.176	0.000	0.000	0.000	0.000
236	A	237	ASN	0	0.037	0.041	23.968	0.009	0.009	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.037	0.017	17.850	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	239	ASN	0	0.020	0.026	20.118	-0.702	-0.702	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.873	0.942	22.344	10.843	10.843	0.000	0.000	0.000	0.000
240	A	241	LEU	0	0.051	0.037	17.238	0.228	0.228	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.016	-0.014	21.293	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	243	LEU	0	0.052	0.023	18.458	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.060	-0.033	21.348	-0.111	-0.111	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.007	-0.003	23.043	0.051	0.051	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.038	0.028	16.933	0.042	0.042	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.037	0.029	18.603	-0.580	-0.580	0.000	0.000	0.000	0.000
247	A	248	PRO	0	-0.045	-0.013	20.439	0.621	0.621	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.017	-0.030	24.212	0.036	0.036	0.000	0.000	0.000	0.000
249	A	250	GLY	0	-0.026	-0.008	22.414	0.178	0.178	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.019	-0.007	20.687	-0.927	-0.927	0.000	0.000	0.000	0.000
251	A	252	VAL	0	0.027	0.000	15.219	0.166	0.166	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.065	0.044	15.272	-0.075	-0.075	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.685	0.796	16.096	14.013	14.013	0.000	0.000	0.000	0.000
254	A	255	PHE	0	0.087	0.034	17.348	-0.773	-0.773	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.072	-0.037	16.170	0.759	0.759	0.000	0.000	0.000	0.000
256	A	257	ILE	0	0.002	0.015	18.380	-0.458	-0.458	0.000	0.000	0.000	0.000
257	A	258	TRP	0	0.018	-0.010	15.202	0.202	0.202	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.021	-0.007	19.466	0.097	0.097	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.719	-0.869	19.268	-14.858	-14.858	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.001	0.006	19.148	-0.749	-0.749	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.036	-0.043	19.541	-0.259	-0.259	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.026	-0.008	11.509	-0.667	-0.667	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.916	0.966	14.486	13.060	13.060	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.934	0.977	15.646	12.076	12.076	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.032	-0.008	12.764	-0.147	-0.147	0.000	0.000	0.000	0.000
266	A	267	ASN	0	0.064	0.008	10.223	-1.780	-1.780	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.855	-0.913	13.051	-13.744	-13.744	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.054	-0.028	16.401	0.246	0.246	0.000	0.000	0.000	0.000
269	A	270	PHE	0	-0.047	-0.050	12.299	0.462	0.462	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.072	0.057	12.286	0.067	0.067	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.081	-0.074	6.379	-2.693	-2.693	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.057	0.049	7.896	-0.096	-0.096	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.000	-0.006	10.513	1.374	1.374	0.000	0.000	0.000	0.000
275	A	276	THR	0	0.022	0.028	12.367	-0.754	-0.754	0.000	0.000	0.000	0.000
276	A	277	GLY	0	-0.007	0.010	14.942	-0.075	-0.075	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.063	0.026	15.763	0.674	0.674	0.000	0.000	0.000	0.000
278	A	279	GLN	0	-0.017	-0.018	19.205	0.046	0.046	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.838	0.913	16.664	15.473	15.473	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.010	0.005	19.277	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.090	0.047	18.878	0.441	0.441	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.134	-0.078	12.281	-0.276	-0.276	0.000	0.000	0.000	0.000
283	A	284	GLN	0	0.064	0.014	8.957	0.180	0.180	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.007	0.001	7.550	0.677	0.677	0.000	0.000	0.000	0.000
285	A	286	GLN	0	0.009	0.016	9.208	0.264	0.264	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.945	0.967	7.393	22.410	22.410	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.017	-0.003	7.022	0.799	0.799	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.068	0.042	7.912	1.563	1.563	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.005	-0.006	5.035	5.717	5.717	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.872	-0.912	7.086	-31.976	-31.976	0.000	0.000	0.000	0.000
294	A	295	ILE	0	0.029	-0.007	9.196	0.781	0.781	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.030	0.019	12.448	1.136	1.136	0.000	0.000	0.000	0.000
296	A	297	ARG	1	0.929	0.954	7.334	33.715	33.715	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.030	-0.025	9.504	0.578	0.578	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.012	0.004	13.584	0.998	0.998	0.000	0.000	0.000	0.000
299	A	300	ASN	0	0.007	-0.003	16.069	1.234	1.234	0.000	0.000	0.000	0.000
300	A	301	SER	0	-0.038	-0.021	14.957	0.179	0.179	0.000	0.000	0.000	0.000
301	A	302	ASN	0	0.038	0.006	17.103	1.185	1.185	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.849	-0.894	16.696	-17.770	-17.770	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.008	0.005	17.267	0.702	0.702	0.000	0.000	0.000	0.000
304	A	305	GLN	0	-0.045	-0.027	20.172	0.644	0.644	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.013	-0.014	22.593	0.682	0.682	0.000	0.000	0.000	0.000
306	A	307	VAL	0	-0.031	-0.010	23.743	0.565	0.565	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.084	-0.034	22.608	0.371	0.371	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.983	1.002	25.616	10.506	10.506	0.000	0.000	0.000	0.000
309	A	310	VAL	0	0.029	0.004	28.412	-0.282	-0.282	0.000	0.000	0.000	0.000
310	A	311	ALA	0	-0.019	-0.006	28.699	0.186	0.186	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.021	0.018	30.650	0.230	0.230	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.027	-0.021	33.489	-0.211	-0.211	0.000	0.000	0.000	0.000
313	A	314	THR	0	0.008	-0.003	35.557	0.073	0.073	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.889	-0.946	37.811	-7.388	-7.388	0.000	0.000	0.000	0.000
315	A	316	THR	0	0.017	0.020	41.514	0.035	0.035	0.000	0.000	0.000	0.000
316	A	317	HIS	1	0.847	0.909	44.372	7.140	7.140	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.817	-0.892	47.719	-6.103	-6.103	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.959	0.973	49.236	6.331	6.331	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.982	0.994	53.094	5.547	5.547	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.999	1.005	55.566	5.806	5.806	0.000	0.000	0.000	0.000
321	A	322	ASN	0	0.080	0.028	59.296	-0.024	-0.024	0.000	0.000	0.000	0.000
322	A	323	PRO	0	-0.006	-0.016	61.874	0.035	0.035	0.000	0.000	0.000	0.000
323	A	324	LEU	0	0.013	0.012	64.243	0.046	0.046	0.000	0.000	0.000	0.000
324	A	325	THR	0	-0.008	0.012	66.135	0.055	0.055	0.000	0.000	0.000	0.000
325	A	326	ASN	0	-0.024	-0.025	61.000	0.076	0.076	0.000	0.000	0.000	0.000
326	A	327	ASN	0	0.071	0.021	64.308	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	328	ASN	0	0.062	0.039	58.993	-0.037	-0.037	0.000	0.000	0.000	0.000
328	A	329	ALA	0	-0.012	0.000	60.180	-0.072	-0.072	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.002	-0.002	61.146	-0.035	-0.035	0.000	0.000	0.000	0.000
330	A	331	PHE	0	-0.012	-0.014	63.510	0.011	0.011	0.000	0.000	0.000	0.000
331	A	332	LYS	1	0.847	0.923	53.308	5.932	5.932	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.030	-0.006	57.913	-0.077	-0.077	0.000	0.000	0.000	0.000
333	A	334	ASN	0	0.038	0.014	60.687	0.006	0.006	0.000	0.000	0.000	0.000
334	A	335	PRO	0	0.073	0.030	62.398	0.090	0.090	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.036	0.027	65.191	0.070	0.070	0.000	0.000	0.000	0.000
336	A	337	ALA	0	0.002	0.003	67.497	0.087	0.087	0.000	0.000	0.000	0.000
337	A	338	LYS	1	0.934	0.965	68.083	4.740	4.740	0.000	0.000	0.000	0.000
338	A	339	ILE	0	0.034	0.022	69.846	0.067	0.067	0.000	0.000	0.000	0.000
339	A	340	VAL	0	0.048	0.023	72.317	0.074	0.074	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.881	0.943	70.446	4.633	4.633	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.934	-0.980	72.846	-4.360	-4.360	0.000	0.000	0.000	0.000
342	A	343	GLN	0	0.001	0.005	75.858	0.023	0.023	0.000	0.000	0.000	0.000
343	A	344	ALA	0	-0.001	-0.005	77.494	0.066	0.066	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.935	0.970	74.811	4.357	4.357	0.000	0.000	0.000	0.000
345	A	346	LYS	1	1.033	1.011	78.514	4.162	4.162	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.024	0.001	81.928	0.055	0.055	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.027	-0.014	83.175	0.056	0.056	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.959	-0.983	84.053	-3.813	-3.813	0.000	0.000	0.000	0.000
349	A	350	ALA	0	0.006	0.020	86.249	0.054	0.054	0.000	0.000	0.000	0.000
350	A	351	SER	0	0.064	0.028	88.820	0.026	0.026	0.000	0.000	0.000	0.000
351	A	352	LYS	1	1.012	0.992	91.918	3.384	3.384	0.000	0.000	0.000	0.000
352	A	353	ALA	0	0.051	0.026	94.412	0.019	0.019	0.000	0.000	0.000	0.000
353	A	354	LYS	1	1.000	1.003	92.777	3.470	3.470	0.000	0.000	0.000	0.000
354	A	355	ARG	1	0.917	0.977	88.782	3.650	3.650	0.000	0.000	0.000	0.000
355	A	356	GLN	0	-0.003	-0.003	94.191	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.020	0.002	97.778	0.033	0.033	0.000	0.000	0.000	0.000
357	A	358	THR	0	0.002	-0.022	93.292	0.016	0.016	0.000	0.000	0.000	0.000
358	A	359	LEU	0	0.043	0.035	96.298	0.022	0.022	0.000	0.000	0.000	0.000
359	A	360	LYS	1	0.883	0.931	97.620	3.219	3.219	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.024	0.017	97.653	0.028	0.028	0.000	0.000	0.000	0.000
361	A	362	ASN	0	-0.005	-0.013	94.433	0.006	0.006	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.946	0.967	98.058	3.236	3.236	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.950	0.983	101.476	3.126	3.126	0.000	0.000	0.000	0.000
364	A	365	ALA	0	0.070	0.041	98.908	0.021	0.021	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.032	0.015	99.521	0.009	0.009	0.000	0.000	0.000	0.000
366	A	367	LYS	1	0.894	0.942	100.945	3.077	3.077	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.025	0.010	102.659	0.035	0.035	0.000	0.000	0.000	0.000
368	A	369	HIS	0	0.024	0.014	99.327	0.022	0.022	0.000	0.000	0.000	0.000
369	A	370	LYS	1	0.924	0.981	102.473	3.125	3.125	0.000	0.000	0.000	0.000
370	A	371	LYS	1	1.082	1.053	104.948	2.998	2.998	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.025	0.020	102.264	0.006	0.006	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.070	-0.052	101.651	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	374	GLN	0	0.025	-0.011	102.584	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	375	ALA	0	0.029	0.014	104.362	0.014	0.014	0.000	0.000	0.000	0.000
375	A	376	TRP	0	-0.003	0.011	96.952	0.006	0.006	0.000	0.000	0.000	0.000
376	A	377	ILE	0	0.021	0.004	102.533	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	378	ALA	0	-0.015	0.005	104.499	0.014	0.014	0.000	0.000	0.000	0.000
378	A	379	ALA	0	0.000	0.000	103.190	0.015	0.015	0.000	0.000	0.000	0.000
379	A	380	PHE	0	-0.019	-0.007	100.415	0.000	0.000	0.000	0.000	0.000	0.000
380	A	381	ASN	0	0.027	-0.007	103.638	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.801	0.896	106.847	3.038	3.038	0.000	0.000	0.000	0.000
382	A	383	ALA	0	-0.010	-0.007	103.988	0.014	0.014	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.021	-0.006	105.308	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	385	GLU	-1	-0.886	-0.951	106.583	-2.916	-2.916	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.822	-0.899	108.577	-2.976	-2.976	0.000	0.000	0.000	0.000
386	A	387	ALA	0	-0.041	-0.010	105.982	0.008	0.008	0.000	0.000	0.000	0.000
387	A	388	ILE	0	0.004	0.001	108.036	0.011	0.011	0.000	0.000	0.000	0.000
388	A	389	ALA	0	-0.036	-0.024	110.851	0.025	0.025	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.933	0.961	106.796	3.060	3.060	0.000	0.000	0.000	0.000
390	A	391	ALA	0	0.063	0.041	109.571	0.013	0.013	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.956	0.977	111.211	2.817	2.817	0.000	0.000	0.000	0.000
392	A	393	GLN	0	-0.012	-0.004	114.100	0.031	0.031	0.000	0.000	0.000	0.000
393	A	394	GLU	-1	-0.953	-0.970	108.606	-3.007	-3.007	0.000	0.000	0.000	0.000
394	A	395	ASP	-1	-0.920	-0.961	112.497	-2.897	-2.897	0.000	0.000	0.000	0.000
395	A	396	ALA	0	-0.049	-0.031	114.610	0.019	0.019	0.000	0.000	0.000	0.000
396	A	397	ASP	-1	-0.898	-0.931	114.798	-2.817	-2.817	0.000	0.000	0.000	0.000
397	A	398	PHE	0	-0.014	-0.017	111.692	0.008	0.008	0.000	0.000	0.000	0.000
398	A	399	ILE	0	-0.057	-0.039	115.312	0.011	0.011	0.000	0.000	0.000	0.000
399	A	400	ALA	0	0.013	0.010	118.652	0.019	0.019	0.000	0.000	0.000	0.000
400	A	401	GLN	0	-0.079	-0.041	113.111	0.004	0.004	0.000	0.000	0.000	0.000
401	A	402	GLY	0	-0.054	-0.013	118.459	0.000	0.000	0.000	0.000	0.000	0.000
402	A	403	GLN	0	-0.085	-0.044	119.876	0.006	0.006	0.000	0.000	0.000	0.000
403	A	404	GLU	-1	-0.976	-0.983	123.537	-2.553	-2.553	0.000	0.000	0.000	0.000
404	A	405	ILE	0	0.039	0.023	123.552	0.013	0.013	0.000	0.000	0.000	0.000
405	A	406	LYS	1	0.912	0.956	127.551	2.430	2.430	0.000	0.000	0.000	0.000
406	A	407	GLU	-1	-0.949	-0.993	131.263	-2.428	-2.428	0.000	0.000	0.000	0.000
407	A	408	GLY	0	-0.072	-0.032	132.266	0.002	0.002	0.000	0.000	0.000	0.000
408	A	409	ASP	-1	-0.991	-0.989	131.480	-2.435	-2.435	0.000	0.000	0.000	0.000
409	A	410	GLU	-2	-1.938	-1.956	125.378	-5.181	-5.181	0.000	0.000	0.000	0.000

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