FMO DATABASE

FMODB ID: 5R66Z

Calculation Name: 1V6S-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V6S

Chain ID: A

ChEMBL ID:

UniProt ID: P09403

Base Structure: X-ray

Registration Date: 2025-10-03

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	390
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6063215.804142
FMO2-HF: Nuclear repulsion	5919223.694454
FMO2-HF: Total energy	-143992.109688
FMO2-MP2: Total energy	-144421.027259

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-278.089	-266.405	25.85	-16.447	-21.086	-0.165

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.730 / q_NPA : 0.858

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	3	THR	0	-0.030	-0.026	2.510	-1.968	1.600	1.320	-2.054	-2.833	-0.021
4	A	4	LEU	0	0.016	0.002	4.315	2.860	3.012	0.000	-0.024	-0.127	0.000
164	A	164	ALA	0	0.004	0.002	2.448	3.220	3.369	2.419	-0.766	-1.802	0.000
165	A	165	GLY	0	0.021	-0.001	4.368	0.736	0.801	0.000	-0.037	-0.027	0.000
168	A	168	MET	0	-0.039	0.005	4.003	0.452	1.065	0.073	-0.156	-0.530	0.001
169	A	169	GLU	-1	-0.869	-0.945	2.235	-39.197	-38.446	1.776	-0.796	-1.731	0.001
170	A	170	LYS	1	0.936	0.967	3.086	18.948	18.306	0.008	0.829	-0.196	-0.001
172	A	172	VAL	0	0.036	0.018	3.638	-0.217	0.662	0.216	-0.215	-0.880	0.001
173	A	173	ARG	1	0.896	0.960	4.532	31.186	31.302	-0.001	-0.011	-0.104	0.000
385	A	385	LEU	0	-0.050	-0.028	3.015	-0.704	-0.587	2.054	-0.387	-1.785	0.000
386	A	386	GLU	-1	-0.874	-0.941	3.817	-36.400	-35.969	0.002	-0.165	-0.268	-0.001
388	A	388	LEU	0	-0.048	-0.011	2.125	0.984	1.771	2.533	-0.945	-2.375	-0.007
389	A	389	GLU	-1	-0.890	-0.954	1.813	-143.708	-139.185	15.440	-11.634	-8.329	-0.137
390	A	390	GLY	-1	-0.843	-0.878	3.752	-30.257	-30.082	0.010	-0.086	-0.099	-0.001
5	A	5	LEU	0	-0.031	-0.023	7.467	2.681	2.681	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.835	-0.893	6.670	-42.308	-42.308	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.060	-0.022	9.645	1.132	1.132	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.856	-0.925	11.528	-15.739	-15.739	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.019	-0.015	14.684	0.198	0.198	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.967	0.985	16.445	13.782	13.782	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.057	-0.030	20.078	0.209	0.209	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.858	0.955	16.507	17.868	17.868	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.878	0.956	20.049	12.804	12.804	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.033	-0.020	13.545	-0.562	-0.562	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.000	0.009	15.084	0.713	0.713	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.010	-0.006	11.763	-1.416	-1.416	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.831	0.915	11.931	18.025	18.025	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.044	0.014	11.944	-1.293	-1.293	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.843	-0.931	13.617	-15.173	-15.173	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.003	-0.028	15.215	0.378	0.378	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.001	0.004	18.301	1.018	1.018	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.012	0.000	20.265	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.007	0.009	22.452	0.194	0.194	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.010	-0.012	25.995	0.062	0.062	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.066	-0.042	28.727	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.847	-0.918	32.498	-7.794	-7.794	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.008	0.007	32.927	0.087	0.087	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.827	0.893	30.926	8.355	8.355	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.028	0.009	24.601	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.041	-0.022	27.425	0.242	0.242	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.823	-0.885	23.026	-11.210	-11.210	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.796	-0.894	22.660	-10.850	-10.850	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.063	-0.051	17.991	-0.395	-0.395	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.883	0.924	16.341	13.581	13.581	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.019	0.000	16.176	-0.616	-0.616	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.021	0.000	17.640	-0.506	-0.506	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.933	-0.977	13.543	-15.367	-15.367	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.008	0.002	12.878	-0.799	-0.799	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.001	-0.001	13.970	-0.434	-0.434	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.055	-0.035	12.457	0.134	0.134	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.021	-0.011	10.109	-0.593	-0.593	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.007	0.004	12.061	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.970	0.979	15.441	13.680	13.680	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.027	0.023	12.149	1.117	1.117	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.015	0.005	11.976	0.229	0.229	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.027	-0.007	15.444	0.458	0.458	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.029	-0.011	18.091	0.541	0.541	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.009	0.005	17.547	0.316	0.316	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.051	-0.026	18.523	0.237	0.237	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.024	0.020	17.745	0.245	0.245	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.018	-0.001	19.846	0.435	0.435	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.026	-0.017	16.187	-0.779	-0.779	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.037	0.022	18.575	0.776	0.776	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.030	-0.011	16.537	-0.908	-0.908	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.039	0.010	16.568	0.701	0.701	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.038	0.002	16.613	-0.990	-0.990	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.017	0.024	16.180	0.255	0.255	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.011	0.021	19.952	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.039	0.025	22.715	0.351	0.351	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.887	0.928	21.771	11.319	11.319	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.018	0.035	24.802	0.264	0.264	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.953	0.963	26.417	9.507	9.507	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.055	0.037	27.637	0.311	0.311	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.013	-0.021	29.107	-0.129	-0.129	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.857	-0.927	30.254	-8.613	-8.613	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.013	-0.003	30.556	-0.260	-0.260	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.910	0.965	31.088	8.802	8.802	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.040	-0.031	26.491	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.000	-0.022	26.753	-0.356	-0.356	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.013	-0.021	21.856	0.036	0.036	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.023	0.026	26.020	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.004	-0.005	28.409	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.001	-0.002	21.929	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.002	0.007	24.557	-0.257	-0.257	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.907	-0.946	26.319	-8.708	-8.708	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.013	0.008	25.080	0.028	0.028	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.001	-0.005	20.463	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.929	0.972	23.776	9.132	9.132	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.032	-0.005	26.801	0.167	0.167	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.753	0.854	23.069	10.845	10.845	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.003	0.016	20.000	-0.242	-0.242	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.039	0.031	24.735	0.132	0.132	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.839	-0.928	23.510	-10.981	-10.981	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.023	0.000	23.661	-0.085	-0.085	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.781	0.867	25.333	10.282	10.282	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.019	0.006	25.448	-0.341	-0.341	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.051	0.035	27.097	0.373	0.373	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.011	0.010	27.923	-0.331	-0.331	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.027	-0.025	28.553	0.280	0.280	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.014	0.004	26.089	-0.382	-0.382	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.057	0.036	21.513	0.184	0.184	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.030	0.015	23.461	-0.326	-0.326	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.053	-0.032	24.749	0.318	0.318	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.739	-0.858	27.601	-10.546	-10.546	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.855	-0.910	30.202	-9.133	-9.133	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.027	0.014	25.275	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.781	0.880	25.847	10.019	10.019	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.833	0.896	26.886	8.973	8.973	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.911	-0.958	27.741	-9.497	-9.497	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.001	-0.011	23.445	-0.114	-0.114	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.924	-0.971	25.296	-10.841	-10.841	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.034	-0.007	27.339	0.119	0.119	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.062	-0.008	23.363	0.120	0.120	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.935	0.959	26.399	9.094	9.094	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.026	-0.023	23.741	-0.208	-0.208	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.000	0.002	23.029	0.450	0.450	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.894	-0.940	24.158	-10.114	-10.114	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.005	-0.007	20.296	-0.574	-0.574	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.003	0.006	22.201	0.511	0.511	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.039	-0.010	20.498	-0.593	-0.593	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.029	0.007	22.025	0.513	0.513	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.728	-0.829	23.421	-10.480	-10.480	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.038	-0.045	22.778	-0.937	-0.937	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.043	0.008	18.481	0.329	0.329	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.815	0.911	18.529	13.375	13.375	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.033	-0.009	23.752	0.410	0.410	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.802	-0.902	23.337	-10.817	-10.817	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.026	-0.016	24.570	-0.303	-0.303	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.023	-0.005	24.010	0.075	0.075	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.716	-0.816	17.710	-15.699	-15.699	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.904	-0.974	19.405	-13.152	-13.152	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.893	0.949	21.069	10.814	10.814	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.027	-0.012	15.821	-0.524	-0.524	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.831	-0.898	18.850	-12.285	-12.285	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.041	0.029	19.913	-0.427	-0.427	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.884	-0.941	20.978	-11.873	-11.873	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.084	-0.037	21.204	0.147	0.147	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.013	-0.028	17.570	-0.456	-0.456	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.019	0.011	19.216	-0.472	-0.472	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.861	0.927	21.481	11.414	11.414	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.035	-0.050	17.724	0.376	0.376	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.032	0.017	18.163	-0.229	-0.229	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.806	0.885	19.141	11.387	11.387	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.013	-0.005	19.598	0.349	0.349	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.033	-0.014	17.916	0.181	0.181	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.884	-0.941	17.838	-15.643	-15.643	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.002	-0.009	12.499	-0.830	-0.830	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.006	-0.003	9.298	1.208	1.208	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.010	0.005	8.154	-2.254	-2.254	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.009	0.012	6.708	2.595	2.595	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.736	-0.884	7.161	-24.077	-24.077	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.040	-0.002	9.133	0.995	0.995	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.122	0.024	6.543	0.222	0.222	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.022	-0.007	9.163	0.196	0.196	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.072	-0.050	11.901	1.421	1.421	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.056	0.036	8.028	0.217	0.217	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.012	0.018	10.106	-1.627	-1.627	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.762	0.852	12.543	16.983	16.983	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.064	0.031	13.196	-0.854	-0.854	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.019	-0.007	14.341	0.899	0.899	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.060	0.030	14.807	-1.059	-1.059	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.033	-0.040	15.632	-0.710	-0.710	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.087	-0.042	10.457	-0.620	-0.620	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.017	-0.010	10.090	-1.758	-1.758	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.016	0.015	11.798	-0.473	-0.473	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.028	-0.004	13.667	-0.208	-0.208	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.023	0.001	9.207	-0.130	-0.130	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.931	0.966	10.770	20.294	20.294	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.060	-0.020	13.029	0.835	0.835	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.039	0.006	13.737	0.776	0.776	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.003	0.011	11.032	-1.590	-1.590	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.025	0.019	7.872	0.966	0.966	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.006	-0.010	5.137	-4.704	-4.704	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.009	-0.014	5.348	-1.979	-1.979	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.022	0.002	6.854	-0.318	-0.318	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.737	-0.835	6.722	-17.978	-17.978	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.032	-0.006	6.820	1.206	1.206	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.022	0.007	9.459	1.065	1.065	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.030	-0.013	7.513	-0.296	-0.296	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.864	0.944	10.093	19.698	19.698	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.016	0.023	13.018	1.107	1.107	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.022	0.003	11.073	0.729	0.729	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.896	0.956	10.374	23.566	23.566	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.928	-0.969	13.846	-20.412	-20.412	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.022	0.014	16.674	0.129	0.129	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.858	-0.923	17.807	-12.632	-12.632	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.862	0.917	20.550	13.271	13.271	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.018	-0.018	24.020	0.176	0.176	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.027	-0.026	17.877	0.017	0.017	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.006	0.005	23.388	0.317	0.317	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.011	0.008	20.954	-0.523	-0.523	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.006	0.007	23.460	0.519	0.519	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.017	0.001	22.229	-0.407	-0.407	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.047	0.018	25.833	0.437	0.437	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.015	-0.021	27.174	-0.343	-0.343	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.014	-0.024	29.193	0.202	0.202	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.842	0.936	29.550	9.345	9.345	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.057	0.023	28.864	-0.304	-0.304	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.054	-0.055	28.128	-0.466	-0.466	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.913	-0.959	25.447	-11.081	-11.081	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.855	0.913	23.596	11.148	11.148	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.009	0.020	24.312	-0.248	-0.248	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.068	0.044	21.255	-0.093	-0.093	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.006	-0.006	18.964	-0.506	-0.506	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.005	0.003	20.662	-0.152	-0.152	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.868	-0.939	22.957	-11.921	-11.921	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.034	-0.018	16.579	-0.259	-0.259	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.022	-0.014	17.311	-0.499	-0.499	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.032	0.019	20.583	0.124	0.124	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.031	-0.018	21.062	0.257	0.257	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.792	0.896	14.247	18.407	18.407	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.053	-0.014	21.047	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.761	-0.847	23.687	-11.692	-11.692	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.768	0.866	26.427	10.548	10.548	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.039	0.019	25.525	-0.462	-0.462	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.029	-0.007	27.566	0.415	0.415	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.002	0.004	28.175	-0.333	-0.333	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.053	0.003	29.979	0.387	0.387	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.013	0.012	31.195	-0.204	-0.204	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.018	-0.014	32.513	0.126	0.126	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.002	0.022	27.870	0.100	0.100	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.015	0.011	33.191	0.075	0.075	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.007	0.002	34.899	0.153	0.153	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.022	0.021	35.035	0.210	0.210	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.034	0.003	30.397	0.088	0.088	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.040	-0.021	36.583	0.148	0.148	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.873	0.932	39.844	7.257	7.257	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.005	0.013	38.481	0.149	0.149	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.069	-0.032	38.149	0.059	0.059	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.022	0.004	41.836	0.129	0.129	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.043	-0.017	43.790	0.157	0.157	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.908	-0.962	44.827	-6.489	-6.489	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.019	0.001	41.481	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.021	0.035	44.308	-0.070	-0.070	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.874	0.928	45.574	6.139	6.139	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.014	-0.010	40.628	-0.063	-0.063	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.050	-0.013	35.334	0.018	0.018	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.037	0.011	37.696	-0.135	-0.135	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.770	-0.862	32.132	-9.414	-9.414	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.766	-0.887	36.639	-7.345	-7.345	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.877	-0.933	35.006	-8.707	-8.707	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.834	0.904	30.262	9.396	9.396	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.008	0.017	35.252	-0.146	-0.146	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.900	-0.948	37.316	-7.945	-7.945	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.021	0.014	29.668	-0.136	-0.136	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.012	-0.005	32.497	-0.259	-0.259	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.894	0.933	33.629	7.568	7.568	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.877	-0.934	32.667	-8.971	-8.971	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.073	-0.039	27.426	-0.282	-0.282	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.020	-0.009	30.444	-0.183	-0.183	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.023	0.015	33.101	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.827	0.903	25.908	11.367	11.367	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.008	-0.003	29.240	-0.263	-0.263	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.929	-0.963	30.237	-8.820	-8.820	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.062	-0.027	31.417	0.018	0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.059	-0.030	25.659	-0.207	-0.207	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.017	0.007	29.107	-0.196	-0.196	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.060	-0.017	26.623	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.945	0.972	29.743	8.895	8.895	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.030	0.006	30.726	-0.230	-0.230	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.045	-0.025	31.318	0.461	0.461	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.025	0.013	32.740	-0.193	-0.193	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.010	-0.004	35.112	0.119	0.119	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.923	-0.944	37.641	-6.937	-6.937	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.806	-0.882	40.551	-7.105	-7.105	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.002	0.000	39.071	-0.222	-0.222	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.009	0.011	40.574	0.223	0.223	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.004	-0.004	41.590	-0.154	-0.154	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.073	0.029	44.231	0.134	0.134	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.927	-0.973	46.201	-5.901	-5.901	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.836	0.905	45.371	6.056	6.056	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.017	0.007	38.653	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.857	-0.920	42.532	-6.172	-6.172	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.014	0.001	41.560	-0.048	-0.048	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.033	-0.022	42.886	0.132	0.132	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.047	-0.004	44.582	0.138	0.138	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.948	-0.967	46.644	-5.796	-5.796	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.028	-0.025	44.125	-0.102	-0.102	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.878	0.944	46.847	6.006	6.006	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.016	0.009	44.337	-0.148	-0.148	0.000	0.000	0.000	0.000
278	A	278	PHE	0	-0.015	-0.012	45.288	0.197	0.197	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.055	0.019	44.620	-0.161	-0.161	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.032	-0.026	40.636	0.058	0.058	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.882	0.937	39.755	7.375	7.375	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.004	0.004	44.877	0.107	0.107	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.032	0.003	42.707	0.100	0.100	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.020	0.010	47.382	0.027	0.027	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.026	0.006	49.472	-0.063	-0.063	0.000	0.000	0.000	0.000
286	A	286	PRO	0	-0.049	-0.033	50.594	0.100	0.100	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.042	0.011	47.272	-0.050	-0.050	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.014	0.014	42.594	-0.090	-0.090	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.023	-0.004	41.458	0.055	0.055	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.073	-0.041	38.711	-0.152	-0.152	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.742	-0.871	35.404	-8.313	-8.313	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.040	0.010	33.307	0.204	0.204	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.022	0.007	37.189	0.060	0.060	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.000	-0.003	38.861	-0.178	-0.178	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.999	0.987	39.517	6.541	6.541	0.000	0.000	0.000	0.000
296	A	296	THR	0	0.008	-0.013	35.444	-0.124	-0.124	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.849	0.932	34.848	7.467	7.467	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.892	-0.945	34.885	-7.372	-7.372	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.055	-0.026	36.289	-0.113	-0.113	0.000	0.000	0.000	0.000
300	A	300	PHE	0	-0.021	-0.027	31.490	-0.196	-0.196	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.038	0.019	31.403	-0.280	-0.280	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.916	0.952	32.183	7.486	7.486	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.035	0.003	31.604	-0.112	-0.112	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.012	-0.001	26.379	-0.391	-0.391	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.893	-0.941	28.941	-8.588	-8.588	0.000	0.000	0.000	0.000
306	A	306	GLY	0	-0.013	-0.008	30.097	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.053	-0.019	25.479	-0.177	-0.177	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.890	0.932	22.895	11.758	11.758	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.047	-0.018	18.181	-0.707	-0.707	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.030	0.008	20.405	0.441	0.441	0.000	0.000	0.000	0.000
311	A	311	PHE	0	0.001	0.003	17.178	-0.378	-0.378	0.000	0.000	0.000	0.000
312	A	312	TRP	0	0.008	-0.003	20.072	0.484	0.484	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.024	-0.019	19.065	0.035	0.035	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.057	0.033	22.208	0.182	0.182	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.027	-0.005	25.441	0.038	0.038	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.004	-0.011	28.182	0.040	0.040	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.063	0.024	31.678	0.218	0.218	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.061	-0.025	32.921	-0.259	-0.259	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.026	-0.003	29.127	0.151	0.151	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.931	-0.963	31.784	-8.796	-8.796	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.064	-0.023	34.146	0.199	0.199	0.000	0.000	0.000	0.000
322	A	322	PRO	0	0.031	0.035	36.941	0.061	0.061	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.025	0.008	38.915	0.151	0.151	0.000	0.000	0.000	0.000
324	A	324	PHE	0	-0.043	-0.036	37.607	-0.048	-0.048	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.777	-0.880	33.484	-8.220	-8.220	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.855	-0.931	33.474	-8.035	-8.035	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.015	-0.006	34.453	-0.129	-0.129	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.039	-0.027	28.804	-0.312	-0.312	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.012	0.005	29.660	-0.345	-0.345	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.018	0.014	30.923	-0.179	-0.179	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.006	-0.007	27.594	-0.065	-0.065	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.030	0.012	26.735	-0.259	-0.259	0.000	0.000	0.000	0.000
333	A	333	GLN	0	-0.008	-0.028	27.508	-0.174	-0.174	0.000	0.000	0.000	0.000
334	A	334	ALA	0	-0.019	-0.006	30.073	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.016	-0.017	23.409	-0.142	-0.142	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.025	-0.014	25.749	-0.237	-0.237	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.028	-0.009	26.758	0.047	0.047	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.048	-0.010	25.268	0.160	0.160	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.928	-0.960	26.894	-9.281	-9.281	0.000	0.000	0.000	0.000
340	A	340	GLY	0	-0.058	-0.037	25.247	-0.046	-0.046	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.005	0.013	23.055	-0.321	-0.321	0.000	0.000	0.000	0.000
342	A	342	PHE	0	-0.044	-0.026	13.536	-0.277	-0.277	0.000	0.000	0.000	0.000
343	A	343	THR	0	0.037	0.025	19.448	-0.329	-0.329	0.000	0.000	0.000	0.000
344	A	344	VAL	0	-0.027	-0.015	14.688	-0.454	-0.454	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.012	0.013	17.626	0.436	0.436	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.046	0.013	17.279	-0.726	-0.726	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.014	0.025	18.291	0.544	0.544	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.005	-0.004	20.774	0.133	0.133	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.811	-0.920	23.408	-9.933	-9.933	0.000	0.000	0.000	0.000
350	A	350	SER	0	-0.004	0.005	22.228	0.307	0.307	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.025	0.009	19.094	0.095	0.095	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.021	-0.004	22.301	0.157	0.157	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.007	-0.007	25.552	0.259	0.259	0.000	0.000	0.000	0.000
354	A	354	VAL	0	0.007	0.003	21.784	0.195	0.195	0.000	0.000	0.000	0.000
355	A	355	ASN	0	-0.068	-0.047	21.752	-0.031	-0.031	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.820	0.902	25.324	8.797	8.797	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.007	0.008	27.527	0.270	0.270	0.000	0.000	0.000	0.000
358	A	358	GLY	0	-0.040	-0.003	28.878	0.179	0.179	0.000	0.000	0.000	0.000
359	A	359	LEU	0	0.019	0.008	27.298	0.078	0.078	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.924	0.960	19.975	11.715	11.715	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.859	-0.940	21.793	-10.535	-10.535	0.000	0.000	0.000	0.000
362	A	362	ARG	1	0.848	0.924	22.785	9.730	9.730	0.000	0.000	0.000	0.000
363	A	363	PHE	0	-0.024	-0.006	19.893	-0.074	-0.074	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.006	0.011	17.960	-0.227	-0.227	0.000	0.000	0.000	0.000
365	A	365	HIS	0	-0.090	-0.071	11.715	-0.560	-0.560	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.005	-0.001	15.580	0.504	0.504	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.054	-0.043	12.880	-0.332	-0.332	0.000	0.000	0.000	0.000
368	A	368	THR	0	-0.011	-0.013	12.528	1.138	1.138	0.000	0.000	0.000	0.000
369	A	369	GLY	0	0.017	0.013	14.683	0.227	0.227	0.000	0.000	0.000	0.000
370	A	370	GLY	0	-0.028	-0.036	17.039	0.259	0.259	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.007	0.002	17.309	0.099	0.099	0.000	0.000	0.000	0.000
372	A	372	ALA	0	-0.016	-0.001	11.632	-0.103	-0.103	0.000	0.000	0.000	0.000
373	A	373	SER	0	0.067	0.026	12.302	-0.780	-0.780	0.000	0.000	0.000	0.000
374	A	374	LEU	0	-0.007	0.000	13.316	-0.306	-0.306	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.754	-0.868	14.504	-16.581	-16.581	0.000	0.000	0.000	0.000
376	A	376	PHE	0	0.003	0.007	7.337	0.097	0.097	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.008	0.002	12.002	-0.731	-0.731	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.935	-0.951	14.642	-14.954	-14.954	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.887	0.935	13.083	17.701	17.701	0.000	0.000	0.000	0.000
380	A	380	GLY	0	-0.029	0.000	10.913	-0.680	-0.680	0.000	0.000	0.000	0.000
381	A	381	THR	0	0.024	0.005	7.088	-3.375	-3.375	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.023	-0.020	8.090	3.673	3.673	0.000	0.000	0.000	0.000
383	A	383	PRO	0	0.035	0.025	8.016	-2.665	-2.665	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.011	-0.021	7.869	-0.972	-0.972	0.000	0.000	0.000	0.000
387	A	387	VAL	0	-0.038	-0.011	6.258	-1.559	-1.559	0.000	0.000	0.000	0.000

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