FMO DATABASE

FMODB ID: 553QZ

Calculation Name: 1QXO-A-Xray547

Preferred Name: Chorismate synthase

Target Type: SINGLE PROTEIN

Ligand Name: flavin mononucleotide | cobalt hexammine(iii) | 5-[(1-carboxyvinyl)oxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid | 1,2-ethanediol

Ligand 3-letter code: FMN | NCO | EPS | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QXO

Chain ID: A

ChEMBL ID: CHEMBL4788

UniProt ID: P0A2Y6

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	388
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6247580.978113
FMO2-HF: Nuclear repulsion	6096970.950862
FMO2-HF: Total energy	-150610.027251
FMO2-MP2: Total energy	-151049.178375

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.
-206.942	-192.039	23.176	-13.589	-24.492	-0.119

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 : 0.811 / q_NPA : 0.932

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	TYR	0	0.019	0.006	2.987	-1.476	1.099	1.288	-1.151	-2.713	0.000
4	A	4	LEU	0	-0.003	0.008	5.487	1.475	1.513	-0.001	-0.009	-0.028	0.000
18	A	18	ILE	0	0.008	0.004	2.502	-1.994	-1.532	1.578	-0.322	-1.717	0.000
19	A	19	GLU	-1	-0.821	-0.901	3.440	-47.234	-46.678	0.004	-0.195	-0.366	0.000
20	A	20	GLY	0	0.095	0.045	2.146	-24.281	-22.109	7.053	-5.223	-4.002	-0.057
21	A	21	ILE	0	-0.031	-0.019	2.312	-27.304	-23.297	5.203	-3.132	-6.078	-0.040
22	A	22	PRO	0	0.070	0.044	4.093	4.967	5.188	0.003	-0.047	-0.177	0.000
142	A	142	VAL	0	-0.019	-0.017	4.064	-1.258	-0.968	0.015	-0.050	-0.255	0.000
143	A	143	GLY	0	0.031	0.020	5.102	-2.707	-2.672	-0.001	-0.001	-0.033	0.000
145	A	145	VAL	0	-0.015	-0.014	4.671	-0.009	0.070	-0.001	-0.003	-0.075	0.000
146	A	146	ALA	0	-0.011	-0.002	3.285	-2.048	-1.723	0.035	-0.072	-0.288	0.000
147	A	147	LYS	1	0.825	0.872	4.583	18.901	18.948	-0.001	-0.006	-0.040	0.000
149	A	149	LEU	0	0.007	-0.001	3.913	0.102	0.283	0.000	-0.020	-0.162	0.000
356	A	356	THR	0	-0.056	-0.046	2.354	-3.970	-3.415	0.584	-0.214	-0.924	-0.002
357	A	357	VAL	0	-0.010	-0.004	3.180	-6.858	-5.909	0.092	-0.540	-0.502	-0.005
359	A	359	ALA	0	0.025	0.018	3.057	-1.470	-1.026	0.187	-0.134	-0.497	-0.001
360	A	360	GLN	0	-0.089	-0.069	2.417	-1.335	0.000	3.988	-1.391	-3.933	-0.005
361	A	361	GLU	-1	-0.783	-0.876	3.731	-33.685	-33.425	0.013	-0.021	-0.252	0.000
363	A	363	LEU	0	-0.045	-0.036	2.227	-1.481	-1.205	3.138	-1.056	-2.358	-0.009
364	A	364	GLU	-1	-0.897	-0.914	5.156	-35.696	-35.600	-0.001	-0.002	-0.092	0.000
5	A	5	THR	0	-0.019	-0.036	9.156	0.258	0.258	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.010	-0.008	11.637	0.446	0.446	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.065	0.043	15.293	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.880	-0.942	18.709	-13.553	-13.553	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.029	-0.033	21.530	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.783	0.876	23.128	10.383	10.383	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.121	0.082	23.568	0.363	0.363	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.037	0.012	23.518	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.848	0.918	17.192	15.002	15.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.028	0.000	16.272	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.000	-0.021	13.280	0.508	0.508	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.025	-0.010	9.125	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.017	0.012	7.743	0.596	0.596	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.001	0.007	6.967	2.446	2.446	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.007	-0.014	10.416	0.625	0.625	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.008	0.004	7.620	1.484	1.484	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.046	-0.026	11.348	0.316	0.316	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.012	0.014	8.974	-0.900	-0.900	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.047	-0.041	12.749	1.119	1.119	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.038	0.000	13.812	-0.676	-0.676	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.781	-0.862	15.627	-13.230	-13.230	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.784	-0.880	12.171	-17.613	-17.613	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.038	-0.013	9.807	-0.636	-0.636	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.039	0.003	13.013	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.869	-0.921	15.876	-13.902	-13.902	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.721	-0.852	12.193	-17.015	-17.015	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.061	-0.026	14.225	0.430	0.430	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.837	0.879	16.409	13.233	13.233	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.776	0.850	14.995	15.250	15.250	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.847	0.939	15.148	14.352	14.352	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.035	-0.043	18.108	0.097	0.097	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.002	0.013	21.445	0.492	0.492	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.043	0.013	23.013	-0.242	-0.242	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.064	-0.057	25.116	0.097	0.097	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.013	0.005	28.268	-0.094	-0.094	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.867	0.963	21.058	11.425	11.425	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.039	0.019	27.560	0.223	0.223	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.027	-0.032	28.961	-0.142	-0.142	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.806	0.872	24.249	11.018	11.018	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.027	-0.004	22.410	-0.338	-0.338	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.895	0.948	25.941	9.231	9.231	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.052	-0.002	28.302	0.176	0.176	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.740	-0.855	23.219	-11.096	-11.096	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.057	-0.032	23.737	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.772	-0.854	18.234	-13.131	-13.131	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.023	-0.015	18.384	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.017	0.001	12.914	0.044	0.044	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.015	-0.002	16.314	0.540	0.540	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.027	0.004	10.429	-0.495	-0.495	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.010	-0.013	14.283	0.526	0.526	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.031	-0.032	11.312	0.693	0.693	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.039	0.023	10.312	-0.605	-0.605	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.010	0.009	10.900	-1.163	-1.163	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.939	0.965	13.112	15.970	15.970	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.032	-0.025	16.581	-0.609	-0.609	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.054	0.042	16.819	0.292	0.292	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.954	0.983	13.660	17.102	17.102	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.008	0.002	7.996	1.474	1.474	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.022	-0.032	10.976	0.223	0.223	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.040	0.041	8.396	1.123	1.123	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.040	-0.011	7.986	-2.566	-2.566	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.019	-0.008	7.296	-1.122	-1.122	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.003	0.034	6.101	3.307	3.307	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.031	-0.008	8.371	-1.160	-1.160	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.028	-0.013	8.197	1.045	1.045	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.823	-0.907	12.845	-15.943	-15.943	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.015	-0.007	15.410	0.095	0.095	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.000	0.001	18.097	0.141	0.141	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.023	-0.005	21.439	-0.175	-0.175	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.965	0.968	23.968	10.599	10.599	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.807	-0.900	26.948	-9.221	-9.221	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.023	-0.009	26.572	0.336	0.336	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.038	0.012	28.616	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.810	0.898	31.547	9.211	9.211	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.119	-0.079	29.933	0.230	0.230	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.009	0.007	30.826	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.749	-0.861	32.437	-8.191	-8.191	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.075	-0.042	31.735	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.069	-0.037	26.061	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.030	-0.021	28.568	-0.244	-0.244	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.031	-0.011	26.990	-0.124	-0.124	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.881	-0.908	28.858	-9.731	-9.731	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.839	-0.927	32.070	-8.245	-8.245	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.042	-0.020	35.063	0.168	0.168	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.853	-0.946	37.853	-6.875	-6.875	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.855	-0.941	40.649	-7.511	-7.511	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.903	0.948	41.299	6.668	6.668	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.050	-0.024	39.728	0.086	0.086	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.848	0.946	36.974	7.925	7.925	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.027	0.019	36.983	-0.139	-0.139	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.785	0.887	37.258	7.936	7.936	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.903	0.945	35.072	7.550	7.550	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.941	0.991	34.916	7.542	7.542	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.079	-0.044	31.153	0.157	0.157	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.072	0.029	34.799	-0.196	-0.196	0.000	0.000	0.000	0.000
105	A	105	HIS	1	0.827	0.922	36.204	7.581	7.581	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.004	0.016	33.016	-0.190	-0.190	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.839	0.887	26.675	10.152	10.152	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.057	0.019	31.221	-0.304	-0.304	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	0.008	29.242	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.000	0.000	25.656	-0.671	-0.671	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.039	0.013	24.166	0.139	0.139	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.763	-0.822	26.319	-9.827	-9.827	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.098	0.037	29.292	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.010	27.109	0.034	0.034	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.003	-0.001	26.582	-0.149	-0.149	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.041	0.013	27.245	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.000	0.001	30.720	0.114	0.114	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.859	0.940	22.965	12.463	12.463	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.025	-0.032	21.886	-0.365	-0.365	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.931	0.978	28.593	9.204	9.204	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.006	0.001	26.203	0.051	0.051	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.829	-0.907	32.438	-8.094	-8.094	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.827	-0.924	32.981	-8.756	-8.756	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.009	-0.006	30.713	-0.369	-0.369	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.820	0.905	29.105	8.932	8.932	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.006	0.004	27.022	-0.519	-0.519	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.025	-0.004	25.297	-0.569	-0.569	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.032	0.003	24.438	-0.471	-0.471	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.753	-0.878	24.521	-10.880	-10.880	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.892	0.942	14.127	16.020	16.020	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.039	-0.029	19.620	-0.447	-0.447	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.026	-0.010	21.227	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.046	0.020	18.675	-0.518	-0.518	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.722	0.856	18.497	12.730	12.730	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.770	-0.860	13.050	-18.580	-18.580	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.024	-0.005	13.712	-0.602	-0.602	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.063	-0.045	13.110	-0.473	-0.473	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.022	0.015	11.737	-0.225	-0.225	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.852	0.917	8.771	18.658	18.658	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.000	-0.003	8.334	-1.270	-1.270	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.026	0.012	9.755	-0.552	-0.552	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.013	0.006	6.729	-0.450	-0.450	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.781	0.887	8.070	21.444	21.444	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.012	-0.008	7.685	1.106	1.106	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.015	0.007	9.785	1.340	1.340	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.858	-0.915	11.304	-18.154	-18.154	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.014	-0.001	9.477	0.307	0.307	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.893	-0.930	13.440	-16.261	-16.261	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.092	-0.029	11.293	-0.084	-0.084	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.888	-0.941	13.641	-14.171	-14.171	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.057	-0.046	10.657	-0.523	-0.523	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.001	0.015	14.041	0.375	0.375	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.073	-0.049	15.849	0.231	0.231	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.001	-0.013	17.717	0.565	0.565	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.054	-0.022	21.391	-0.253	-0.253	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.056	0.030	23.540	0.306	0.306	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.027	0.018	25.768	0.377	0.377	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.060	0.013	26.324	-0.326	-0.326	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.000	-0.008	28.480	0.313	0.313	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.023	0.000	30.248	0.277	0.277	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.818	0.913	32.072	7.934	7.934	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.916	-0.954	30.580	-8.958	-8.958	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.071	-0.037	28.257	0.297	0.297	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.906	-0.941	30.229	-8.469	-8.469	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.021	-0.022	26.507	-0.066	-0.066	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.018	0.005	29.529	0.019	0.019	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.892	-0.949	29.205	-8.945	-8.945	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.095	-0.053	27.099	-0.217	-0.217	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.002	0.020	25.442	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.004	-0.025	23.403	-0.493	-0.493	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.001	-0.008	16.746	0.102	0.102	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.057	0.035	20.182	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.800	-0.875	21.698	-9.971	-9.971	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.001	0.008	20.326	0.223	0.223	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.888	0.933	16.726	14.416	14.416	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.051	-0.017	20.588	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.862	0.917	24.020	9.922	9.922	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.019	0.022	21.939	0.268	0.268	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.035	-0.031	21.311	0.069	0.069	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.032	-0.014	23.385	0.057	0.057	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.029	-0.021	26.158	0.290	0.290	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.847	-0.923	25.990	-8.989	-8.989	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.059	-0.042	26.626	-0.187	-0.187	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.019	-0.006	22.218	-0.288	-0.288	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.001	0.007	23.965	-0.326	-0.326	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.016	0.000	24.543	0.104	0.104	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.004	-0.002	27.167	0.261	0.261	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.004	-0.017	30.103	0.229	0.229	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.940	-0.950	32.660	-7.403	-7.403	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.820	0.866	33.593	8.227	8.227	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.735	-0.837	30.345	-9.230	-9.230	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.049	-0.048	33.188	-0.148	-0.148	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.745	-0.818	35.882	-7.667	-7.667	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.004	-0.013	29.837	0.024	0.024	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.827	0.907	32.136	8.261	8.261	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.803	-0.894	33.903	-7.258	-7.258	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.107	-0.068	32.932	0.215	0.215	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.006	0.001	29.610	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.872	-0.926	33.541	-7.764	-7.764	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.071	-0.033	36.625	0.201	0.201	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.023	0.017	33.107	0.084	0.084	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.935	0.967	34.534	7.992	7.992	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.829	0.914	36.304	7.071	7.071	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.843	-0.894	39.100	-6.831	-6.831	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.028	-0.019	38.230	0.029	0.029	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.815	-0.909	35.479	-7.914	-7.914	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.074	-0.062	30.120	-0.114	-0.114	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.001	0.006	29.517	0.048	0.048	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.002	0.015	25.901	-0.232	-0.232	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.010	-0.013	25.256	0.331	0.331	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.021	-0.008	22.882	-0.341	-0.341	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.005	0.011	17.991	0.198	0.198	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.793	-0.894	19.480	-12.127	-12.127	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.024	-0.033	13.118	-0.242	-0.242	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.000	0.005	16.532	-0.092	-0.092	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.001	-0.007	12.004	-0.464	-0.464	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.045	0.014	14.921	0.706	0.706	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.064	0.020	15.297	-0.904	-0.904	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.039	-0.013	13.629	-0.816	-0.816	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.036	0.018	13.076	0.902	0.902	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.063	0.055	15.444	-0.645	-0.645	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.014	0.001	16.916	-0.461	-0.461	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.024	-0.007	10.127	-1.371	-1.371	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.054	0.030	12.077	1.450	1.450	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.061	-0.057	13.589	1.149	1.149	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.036	0.003	16.177	-0.055	-0.055	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.053	-0.025	17.186	0.457	0.457	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.023	-0.015	16.470	0.850	0.850	0.000	0.000	0.000	0.000
235	A	235	TRP	0	0.004	-0.002	17.275	-0.614	-0.614	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.855	-0.926	13.862	-20.249	-20.249	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.911	0.956	12.001	20.958	20.958	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.918	1.009	13.558	14.831	14.831	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.051	0.013	9.901	-0.446	-0.446	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.831	-0.906	12.984	-17.015	-17.015	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.001	-0.015	15.325	0.154	0.154	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.765	0.849	8.366	30.058	30.058	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.004	-0.001	9.969	-0.334	-0.334	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.001	-0.002	12.041	0.651	0.651	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.012	-0.006	12.650	-0.218	-0.218	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.003	0.004	9.483	0.464	0.464	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.033	0.020	11.289	0.565	0.565	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.011	-0.010	14.076	0.805	0.805	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.076	-0.022	12.482	0.164	0.164	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.010	0.033	13.227	-0.245	-0.245	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.005	-0.013	15.500	0.216	0.216	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.032	-0.030	18.720	0.177	0.177	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.047	0.039	17.883	0.508	0.508	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.845	0.914	20.224	11.431	11.431	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.024	0.013	21.152	0.303	0.303	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.038	-0.004	16.279	-0.160	-0.160	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.814	-0.877	19.626	-10.931	-10.931	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.042	0.003	15.157	-0.508	-0.508	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.068	0.042	20.516	0.433	0.433	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.012	-0.003	23.088	0.190	0.190	0.000	0.000	0.000	0.000
261	A	261	GLY	0	-0.034	-0.009	24.189	0.235	0.235	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.020	-0.032	24.256	0.231	0.231	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.801	-0.876	27.852	-8.865	-8.865	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.011	-0.008	28.248	0.315	0.315	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.035	-0.013	30.113	0.156	0.156	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.062	-0.028	32.110	0.390	0.390	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.762	0.879	31.939	9.445	9.445	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.971	0.981	35.156	7.472	7.472	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.080	0.031	33.584	-0.127	-0.127	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.014	-0.014	33.754	-0.215	-0.215	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.023	-0.008	34.832	0.116	0.116	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.016	0.017	29.074	-0.087	-0.087	0.000	0.000	0.000	0.000
273	A	273	MET	0	-0.022	-0.015	29.352	-0.441	-0.441	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.721	-0.818	26.322	-10.716	-10.716	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.851	-0.911	29.344	-8.820	-8.820	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.001	-0.004	28.402	-0.146	-0.146	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.032	-0.008	29.883	0.417	0.417	0.000	0.000	0.000	0.000
278	A	278	TRP	0	0.019	0.004	29.976	-0.118	-0.118	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.030	0.002	31.205	0.303	0.303	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.884	0.923	31.703	8.177	8.177	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.876	-0.925	32.088	-8.993	-8.993	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.857	-0.952	27.562	-10.579	-10.579	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.007	0.023	26.882	-0.521	-0.521	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.043	-0.031	26.023	0.407	0.407	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.026	0.012	25.731	-0.532	-0.532	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.782	0.856	24.769	12.093	12.093	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.851	0.916	28.178	8.901	8.901	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.086	-0.065	29.104	0.313	0.313	0.000	0.000	0.000	0.000
289	A	289	ASN	0	0.041	-0.005	21.316	-0.366	-0.366	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.001	-0.012	24.765	-0.074	-0.074	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.024	-0.018	23.630	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.005	0.001	20.976	-0.512	-0.512	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.022	0.030	18.670	-0.744	-0.744	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.033	-0.023	13.958	-0.849	-0.849	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.746	-0.835	19.931	-11.733	-11.733	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.022	-0.010	21.111	-0.453	-0.453	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.031	0.005	18.471	-0.362	-0.362	0.000	0.000	0.000	0.000
298	A	298	MET	0	-0.060	-0.015	16.549	-1.404	-1.404	0.000	0.000	0.000	0.000
299	A	299	THR	0	0.012	-0.016	14.008	0.746	0.746	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.006	-0.029	17.138	-0.333	-0.333	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.004	0.011	19.041	0.512	0.512	0.000	0.000	0.000	0.000
302	A	302	GLN	0	-0.051	-0.013	20.060	0.573	0.573	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.002	-0.006	18.446	-0.749	-0.749	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.010	0.011	13.273	0.252	0.252	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.007	0.003	16.920	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.000	-0.003	14.137	0.139	0.139	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.817	0.886	17.648	11.672	11.672	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.012	-0.007	18.415	-0.406	-0.406	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.027	0.005	19.366	0.344	0.344	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.008	0.006	21.083	-0.250	-0.250	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.892	0.937	22.535	11.175	11.175	0.000	0.000	0.000	0.000
312	A	312	PRO	0	0.043	0.008	25.379	-0.219	-0.219	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.014	0.014	24.714	-0.269	-0.269	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.036	-0.016	26.430	0.280	0.280	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.069	-0.029	29.625	0.131	0.131	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.027	0.030	31.611	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	317	TYR	0	0.021	0.027	34.653	0.068	0.068	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.856	0.929	37.876	7.489	7.489	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.049	-0.021	38.365	-0.128	-0.128	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.022	0.015	34.549	0.008	0.008	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.027	-0.013	38.571	0.053	0.053	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.037	-0.035	36.154	-0.200	-0.200	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.015	0.011	38.482	0.211	0.211	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.836	-0.905	38.888	-7.410	-7.410	0.000	0.000	0.000	0.000
325	A	325	ILE	0	-0.023	-0.030	35.615	0.063	0.063	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.863	-0.916	39.583	-7.390	-7.390	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.061	-0.044	42.357	0.155	0.155	0.000	0.000	0.000	0.000
328	A	328	HIS	0	-0.033	-0.013	41.377	0.063	0.063	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.865	-0.923	44.136	-6.220	-6.220	0.000	0.000	0.000	0.000
330	A	330	PRO	0	-0.046	-0.017	43.292	-0.213	-0.213	0.000	0.000	0.000	0.000
331	A	331	TYR	0	-0.004	-0.014	36.689	0.091	0.091	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.954	0.962	41.058	6.414	6.414	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.025	-0.012	36.253	0.036	0.036	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.035	-0.035	37.749	0.025	0.025	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.020	-0.026	33.292	-0.037	-0.037	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.822	-0.892	36.443	-7.168	-7.168	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.780	0.871	34.644	7.547	7.547	0.000	0.000	0.000	0.000
338	A	338	SER	0	0.018	0.015	30.515	-0.236	-0.236	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.850	-0.921	26.727	-9.698	-9.698	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.002	0.007	29.733	-0.095	-0.095	0.000	0.000	0.000	0.000
341	A	341	THR	0	0.036	-0.010	26.739	-0.152	-0.152	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.012	-0.014	22.584	0.021	0.021	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.002	0.025	21.849	-0.514	-0.514	0.000	0.000	0.000	0.000
344	A	344	PRO	0	0.040	0.023	20.969	-0.434	-0.434	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.003	0.012	19.168	-0.503	-0.503	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.034	-0.027	17.338	-0.740	-0.740	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.065	0.034	16.380	-0.690	-0.690	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.041	0.004	12.646	-0.447	-0.447	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.034	-0.033	12.553	-1.093	-1.093	0.000	0.000	0.000	0.000
350	A	350	MET	0	-0.017	0.004	11.590	-0.998	-0.998	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.678	-0.798	11.570	-17.059	-17.059	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.006	0.009	8.916	-1.364	-1.364	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.016	-0.007	7.043	-2.676	-2.676	0.000	0.000	0.000	0.000
354	A	354	VAL	0	0.019	0.013	7.185	-2.059	-2.059	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.042	0.015	7.235	-1.425	-1.425	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.020	0.011	5.822	-2.173	-2.173	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.023	-0.023	6.723	1.452	1.452	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.820	0.933	6.165	26.253	26.253	0.000	0.000	0.000	0.000
366	A	366	PHE	0	-0.013	-0.017	8.617	4.076	4.076	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.012	0.008	8.120	-3.948	-3.948	0.000	0.000	0.000	0.000
368	A	368	SER	0	0.007	-0.003	5.882	-2.415	-2.415	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.865	-0.912	6.751	-37.866	-37.866	0.000	0.000	0.000	0.000
370	A	370	ASN	0	-0.105	-0.068	8.559	1.463	1.463	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.007	-0.015	10.123	-1.078	-1.078	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.965	-0.967	11.244	-16.520	-16.520	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.780	-0.901	10.826	-26.054	-26.054	0.000	0.000	0.000	0.000
374	A	374	LEU	0	-0.017	0.003	7.747	-0.123	-0.123	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.878	0.929	11.755	19.548	19.548	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.923	-0.951	14.527	-16.142	-16.142	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.047	-0.022	13.106	0.961	0.961	0.000	0.000	0.000	0.000
378	A	378	VAL	0	-0.004	-0.005	12.098	0.772	0.772	0.000	0.000	0.000	0.000
379	A	379	ALA	0	0.007	0.010	15.278	1.054	1.054	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.969	0.977	18.582	16.802	16.802	0.000	0.000	0.000	0.000
381	A	381	HIS	0	-0.032	-0.024	16.691	0.386	0.386	0.000	0.000	0.000	0.000
382	A	382	ARG	1	0.823	0.898	15.217	18.359	18.359	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.906	-0.954	20.151	-12.030	-12.030	0.000	0.000	0.000	0.000
384	A	384	TYR	0	-0.025	-0.017	21.625	0.434	0.434	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.051	-0.044	20.619	0.252	0.252	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.816	0.939	23.169	11.416	11.416	0.000	0.000	0.000	0.000
387	A	387	ASN	0	-0.105	-0.056	25.658	0.914	0.914	0.000	0.000	0.000	0.000
388	A	388	TYR	-1	-0.915	-0.940	25.313	-10.694	-10.694	0.000	0.000	0.000	0.000

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