FMO DATABASE

FMODB ID: 9LJ52

Calculation Name: 2E1Z-A-Xray547

Preferred Name:

Target Type:

Ligand Name: bis(adenosine)-5'-tetraphosphate | 1,2-ethanediol

Ligand 3-letter code: B4P | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E1Z

Chain ID: A

ChEMBL ID:

UniProt ID: O06961

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	394
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6421028.766403
FMO2-HF: Nuclear repulsion	6270726.794023
FMO2-HF: Total energy	-150301.97238
FMO2-MP2: Total energy	-150740.517036

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:4:PHE)

Summations of interaction energy for fragment #1(A:4:PHE)

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.
-165.375	-159.224	12.957	-5.327	-13.782	-0.064

Interaction energy analysis for fragmet #1(A:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.906

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	6	VAL	0	0.017	0.002	2.364	-4.316	-1.005	1.846	-1.873	-3.285	-0.021
4	A	7	VAL	0	0.001	0.000	4.643	3.400	3.520	-0.001	-0.019	-0.100	0.000
20	A	23	ASP	0	0.021	0.007	2.287	-9.321	-9.275	7.025	-1.825	-5.247	-0.005
21	A	24	VAL	0	0.024	0.008	3.022	7.106	6.448	0.012	1.093	-0.447	-0.001
22	A	25	ALA	0	-0.053	-0.025	4.193	3.721	4.002	-0.001	-0.049	-0.231	0.000
27	A	30	LEU	0	-0.022	-0.012	2.173	-0.968	-1.083	2.789	-0.403	-2.271	-0.004
76	A	79	SER	0	-0.055	-0.035	2.299	-26.027	-22.926	1.288	-2.224	-2.165	-0.033
77	A	80	VAL	0	-0.035	-0.015	4.488	-2.295	-2.230	-0.001	-0.027	-0.036	0.000
5	A	8	LEU	0	0.002	0.014	7.883	-0.075	-0.075	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.016	-0.007	10.181	1.635	1.635	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.021	-0.003	12.462	0.266	0.266	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.007	-0.009	15.979	0.855	0.855	0.000	0.000	0.000	0.000
9	A	12	CYS	0	-0.015	0.016	19.222	0.094	0.094	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.068	0.034	21.940	0.361	0.361	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.012	-0.018	25.219	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.004	0.009	27.498	0.184	0.184	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.011	0.004	23.321	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.015	-0.001	18.721	0.059	0.059	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.943	0.981	17.989	12.726	12.726	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.041	0.010	11.956	0.063	0.063	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.007	-0.013	10.590	0.660	0.660	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.001	0.018	5.462	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.018	0.011	5.960	-0.489	-0.489	0.000	0.000	0.000	0.000
23	A	26	THR	0	-0.033	-0.048	5.745	1.579	1.579	0.000	0.000	0.000	0.000
24	A	27	CYS	0	-0.081	-0.042	6.445	3.190	3.190	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.831	-0.870	5.817	-23.342	-23.342	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.030	-0.030	5.935	-3.078	-3.078	0.000	0.000	0.000	0.000
28	A	31	MET	0	-0.044	-0.008	6.157	1.701	1.701	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.026	0.022	9.640	-0.383	-0.383	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.045	0.010	12.954	0.365	0.365	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.073	-0.026	16.291	0.004	0.004	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.025	0.027	19.610	0.126	0.126	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.845	-0.944	21.904	-11.106	-11.106	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.044	0.031	25.284	0.098	0.098	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.036	-0.004	25.108	0.067	0.067	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.035	-0.023	28.236	0.304	0.304	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.068	-0.041	31.369	0.430	0.430	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.904	-0.952	32.469	-8.513	-8.513	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.011	-0.018	31.511	-0.403	-0.403	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.029	0.037	27.499	-0.096	-0.096	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.031	-0.016	24.721	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.024	0.010	18.646	-0.226	-0.226	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.058	-0.027	20.368	0.263	0.263	0.000	0.000	0.000	0.000
44	A	47	ILE	0	0.062	0.025	13.933	-0.256	-0.256	0.000	0.000	0.000	0.000
45	A	48	ASN	0	-0.004	-0.017	11.648	0.178	0.178	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.006	0.011	15.570	0.424	0.424	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.906	-0.953	16.254	-16.067	-16.067	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.951	0.953	19.145	12.587	12.587	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.034	-0.020	21.875	-0.313	-0.313	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.008	0.023	21.974	0.558	0.558	0.000	0.000	0.000	0.000
51	A	54	ASN	0	-0.015	-0.019	24.708	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.045	-0.025	23.742	-0.294	-0.294	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.031	0.007	27.562	0.050	0.050	0.000	0.000	0.000	0.000
54	A	57	HIS	0	-0.060	-0.019	31.187	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.034	0.034	26.047	-0.201	-0.201	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.010	-0.006	27.471	-0.096	-0.096	0.000	0.000	0.000	0.000
57	A	60	TYR	0	0.024	-0.028	24.293	-0.276	-0.276	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.790	-0.885	23.019	-13.683	-13.683	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.849	-0.906	23.319	-12.216	-12.216	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.027	0.007	22.300	-0.464	-0.464	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.010	-0.012	16.703	-0.671	-0.671	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.858	0.919	18.354	12.268	12.268	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.007	0.002	19.209	-0.550	-0.550	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.018	-0.015	14.678	-0.528	-0.528	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.004	-0.003	14.718	-1.303	-1.303	0.000	0.000	0.000	0.000
66	A	69	PHE	0	0.015	0.020	14.458	-1.187	-1.187	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.795	-0.896	15.332	-18.606	-18.606	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.023	-0.018	10.239	-1.218	-1.218	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.904	-0.945	10.574	-22.138	-22.138	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.790	0.891	12.099	17.516	17.516	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.751	0.857	10.489	22.035	22.035	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.912	-0.938	7.862	-31.638	-31.638	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.026	-0.024	4.950	-6.750	-6.750	0.000	0.000	0.000	0.000
74	A	77	THR	0	0.011	0.000	6.585	-3.742	-3.742	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.889	-0.934	6.817	-31.264	-31.264	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.007	0.004	7.018	3.340	3.340	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.044	-0.022	8.854	3.513	3.513	0.000	0.000	0.000	0.000
80	A	83	ILE	0	0.008	0.008	10.466	-1.187	-1.187	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.017	0.003	13.191	0.999	0.999	0.000	0.000	0.000	0.000
82	A	85	HIS	0	-0.032	-0.019	14.641	0.358	0.358	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.737	0.828	17.981	13.521	13.521	0.000	0.000	0.000	0.000
84	A	87	ILE	0	-0.052	-0.025	19.939	0.260	0.260	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.007	-0.004	23.671	0.119	0.119	0.000	0.000	0.000	0.000
86	A	89	HIS	0	0.039	0.002	26.473	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.056	0.028	28.728	-0.169	-0.169	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.002	-0.017	29.289	0.119	0.119	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.881	-0.938	32.588	-8.122	-8.122	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.066	-0.018	31.661	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	PHE	0	-0.019	0.000	26.726	-0.171	-0.171	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.034	0.006	28.625	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.029	-0.009	24.024	-0.091	-0.091	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.028	-0.037	19.741	0.336	0.336	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.011	-0.001	21.497	0.043	0.043	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.017	0.003	18.226	-0.568	-0.568	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.032	-0.017	19.685	0.774	0.774	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.040	0.018	21.904	-0.281	-0.281	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.829	-0.926	24.869	-11.728	-11.728	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.897	-0.941	28.033	-10.259	-10.259	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.027	-0.010	23.905	0.250	0.250	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.014	0.006	24.561	0.161	0.161	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.848	-0.919	27.717	-9.602	-9.602	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.024	-0.022	29.928	0.606	0.606	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.015	0.006	24.732	0.211	0.211	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.874	0.947	29.297	10.361	10.361	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.929	0.964	32.024	8.726	8.726	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.010	0.005	30.651	0.287	0.287	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.015	-0.033	31.335	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	113	PRO	0	-0.040	-0.027	32.870	0.023	0.023	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.003	0.019	34.105	0.193	0.193	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.023	-0.016	31.252	0.026	0.026	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.005	0.020	31.849	-0.306	-0.306	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.017	-0.017	31.741	-0.215	-0.215	0.000	0.000	0.000	0.000
115	A	118	HIS	0	-0.012	-0.007	27.897	-0.140	-0.140	0.000	0.000	0.000	0.000
116	A	119	ASN	0	0.060	0.023	27.532	-0.508	-0.508	0.000	0.000	0.000	0.000
117	A	120	TYR	0	0.015	0.006	27.930	-0.286	-0.286	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.005	0.031	26.576	-0.200	-0.200	0.000	0.000	0.000	0.000
119	A	122	ASN	0	0.021	-0.002	23.638	-0.180	-0.180	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.002	-0.006	23.517	-0.526	-0.526	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.018	-0.011	25.277	-0.159	-0.159	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.025	-0.001	21.633	-0.279	-0.279	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.013	-0.002	20.779	-0.711	-0.711	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.918	-0.963	21.868	-12.353	-12.353	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.021	0.000	22.013	-0.263	-0.263	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.038	0.009	17.442	-0.496	-0.496	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.857	0.940	18.374	12.875	12.875	0.000	0.000	0.000	0.000
128	A	131	HIS	1	0.806	0.885	20.716	12.933	12.933	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.018	-0.002	17.657	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	133	PHE	0	0.002	-0.001	12.063	-0.854	-0.854	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.004	0.000	16.018	-0.273	-0.273	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.027	-0.011	14.732	0.443	0.443	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.015	0.017	11.733	-0.800	-0.800	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.835	0.909	13.907	19.317	19.317	0.000	0.000	0.000	0.000
135	A	138	GLN	0	0.025	-0.008	14.083	-0.623	-0.623	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.006	-0.002	15.901	0.889	0.889	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.001	0.014	17.763	-0.243	-0.243	0.000	0.000	0.000	0.000
138	A	141	VAL	0	0.020	0.004	17.289	0.181	0.181	0.000	0.000	0.000	0.000
139	A	142	PHE	0	0.054	0.025	20.546	0.121	0.121	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.805	-0.871	23.272	-12.169	-12.169	0.000	0.000	0.000	0.000
141	A	144	THR	0	0.045	0.022	25.180	0.116	0.116	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.078	-0.034	24.713	0.146	0.146	0.000	0.000	0.000	0.000
143	A	146	PHE	0	-0.013	-0.015	25.204	0.174	0.174	0.000	0.000	0.000	0.000
144	A	147	HIS	0	0.018	0.010	27.165	0.287	0.287	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.017	0.001	30.266	0.453	0.453	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.050	-0.037	31.209	0.027	0.027	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.057	-0.008	33.490	0.221	0.221	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.014	0.016	36.055	0.024	0.024	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.030	-0.002	39.663	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.926	-0.970	42.173	-6.965	-6.965	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.015	0.019	39.150	0.068	0.068	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.045	-0.025	38.132	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.004	0.007	40.005	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.049	-0.032	39.936	0.004	0.004	0.000	0.000	0.000	0.000
155	A	158	GLY	0	-0.002	0.003	45.324	0.070	0.070	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.040	-0.024	45.862	0.124	0.124	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.008	-0.015	49.577	0.009	0.009	0.000	0.000	0.000	0.000
158	A	161	TRP	0	0.070	0.024	46.496	-0.099	-0.099	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.823	-0.879	48.134	-6.388	-6.388	0.000	0.000	0.000	0.000
160	A	163	TYR	0	-0.015	-0.010	46.318	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	164	PHE	0	0.005	0.007	40.775	-0.150	-0.150	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.031	-0.023	43.785	-0.120	-0.120	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.050	-0.052	45.391	-0.083	-0.083	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.069	-0.033	43.660	-0.092	-0.092	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.036	0.038	40.282	-0.160	-0.160	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.048	-0.048	39.746	-0.201	-0.201	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.801	0.881	35.077	8.486	8.486	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.808	0.900	35.975	7.575	7.575	0.000	0.000	0.000	0.000
169	A	172	TYR	0	-0.042	-0.036	32.592	-0.102	-0.102	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.052	0.036	32.236	-0.167	-0.167	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.016	-0.021	28.232	-0.205	-0.205	0.000	0.000	0.000	0.000
172	A	175	HIS	0	0.029	0.029	24.984	0.254	0.254	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.032	0.029	24.913	-0.152	-0.152	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.018	-0.025	18.919	-0.181	-0.181	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.012	-0.001	20.942	-0.475	-0.475	0.000	0.000	0.000	0.000
176	A	179	HIS	0	0.024	-0.008	22.208	-0.185	-0.185	0.000	0.000	0.000	0.000
177	A	180	ARG	1	0.850	0.925	19.483	13.897	13.897	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.033	-0.002	15.624	-0.371	-0.371	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.009	-0.010	20.480	0.004	0.004	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.006	-0.014	22.902	0.173	0.173	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.750	0.867	20.981	11.582	11.582	0.000	0.000	0.000	0.000
182	A	185	ARG	1	0.750	0.837	18.008	13.723	13.723	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.013	-0.002	22.124	0.210	0.210	0.000	0.000	0.000	0.000
184	A	187	TYR	0	0.020	0.002	25.653	0.203	0.203	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.833	-0.894	20.998	-13.227	-13.227	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.072	-0.029	24.713	0.210	0.210	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.064	-0.052	26.180	0.290	0.290	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.965	-0.957	28.610	-9.237	-9.237	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.020	-0.010	29.362	0.333	0.333	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.844	-0.920	29.437	-9.585	-9.585	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.836	-0.899	26.152	-10.896	-10.896	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.797	0.868	28.431	10.323	10.323	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.875	-0.904	32.962	-7.637	-7.637	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.001	0.000	32.026	-0.055	-0.055	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.021	0.009	34.318	0.046	0.046	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.030	0.003	28.820	0.048	0.048	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.016	-0.008	32.731	0.072	0.072	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.005	0.008	26.569	-0.132	-0.132	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.019	-0.007	29.778	0.220	0.220	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.059	0.054	23.234	-0.252	-0.252	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.002	-0.013	28.010	0.277	0.277	0.000	0.000	0.000	0.000
202	A	205	GLY	0	0.038	0.001	27.695	-0.339	-0.339	0.000	0.000	0.000	0.000
203	A	206	ASN	0	-0.002	-0.011	28.177	0.435	0.435	0.000	0.000	0.000	0.000
204	A	207	GLY	0	-0.003	-0.003	29.018	0.306	0.306	0.000	0.000	0.000	0.000
205	A	208	ALA	0	-0.034	-0.041	29.116	-0.294	-0.294	0.000	0.000	0.000	0.000
206	A	209	SER	0	0.005	-0.022	29.466	0.194	0.194	0.000	0.000	0.000	0.000
207	A	210	ILE	0	0.008	0.004	30.927	-0.181	-0.181	0.000	0.000	0.000	0.000
208	A	211	CYS	0	-0.017	0.014	29.934	-0.082	-0.082	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.048	0.028	32.034	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.003	-0.014	28.456	-0.078	-0.078	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.931	0.963	31.725	7.924	7.924	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.016	-0.009	33.237	-0.078	-0.078	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.039	0.022	28.956	-0.094	-0.094	0.000	0.000	0.000	0.000
214	A	217	GLN	0	-0.035	-0.017	28.437	-0.368	-0.368	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.007	0.011	29.786	0.291	0.291	0.000	0.000	0.000	0.000
216	A	219	VAL	0	-0.014	-0.009	31.514	0.126	0.126	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.790	-0.905	34.521	-7.516	-7.516	0.000	0.000	0.000	0.000
218	A	221	THR	0	-0.059	-0.038	32.368	-0.360	-0.360	0.000	0.000	0.000	0.000
219	A	222	SER	0	0.046	0.028	34.468	0.085	0.085	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.141	-0.034	30.768	0.026	0.026	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.106	0.046	34.952	0.038	0.038	0.000	0.000	0.000	0.000
222	A	225	MET	0	0.006	0.028	35.505	-0.166	-0.166	0.000	0.000	0.000	0.000
223	A	226	THR	0	0.032	0.010	34.747	-0.215	-0.215	0.000	0.000	0.000	0.000
224	A	227	PRO	0	0.000	-0.029	31.388	0.104	0.104	0.000	0.000	0.000	0.000
225	A	228	LEU	0	-0.018	-0.015	33.675	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	229	GLU	-1	-0.801	-0.850	37.148	-7.352	-7.352	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.073	0.028	36.753	-0.240	-0.240	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.058	-0.018	33.470	0.207	0.207	0.000	0.000	0.000	0.000
229	A	232	MET	0	-0.071	-0.005	37.083	0.044	0.044	0.000	0.000	0.000	0.000
230	A	233	MET	0	-0.031	0.020	33.347	-0.333	-0.333	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.032	0.015	33.531	0.196	0.196	0.000	0.000	0.000	0.000
232	A	235	THR	0	-0.043	-0.041	34.601	0.060	0.060	0.000	0.000	0.000	0.000
233	A	236	ARG	1	0.883	0.958	31.387	8.990	8.990	0.000	0.000	0.000	0.000
234	A	237	SER	0	0.030	-0.005	37.849	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	238	GLY	0	-0.002	0.025	38.885	0.050	0.050	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.853	-0.913	39.721	-7.083	-7.083	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.002	-0.011	42.805	0.104	0.104	0.000	0.000	0.000	0.000
238	A	241	ASP	-1	-0.823	-0.902	45.802	-5.907	-5.907	0.000	0.000	0.000	0.000
239	A	242	PHE	0	0.045	0.017	47.999	0.018	0.018	0.000	0.000	0.000	0.000
240	A	243	GLY	0	0.015	0.008	49.932	0.065	0.065	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.005	-0.005	50.920	0.063	0.063	0.000	0.000	0.000	0.000
242	A	245	MET	0	-0.006	0.001	46.505	0.031	0.031	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.026	0.011	50.517	0.036	0.036	0.000	0.000	0.000	0.000
244	A	247	TRP	0	-0.045	0.000	53.333	0.062	0.062	0.000	0.000	0.000	0.000
245	A	248	ILE	0	0.048	0.011	50.439	0.056	0.056	0.000	0.000	0.000	0.000
246	A	249	ALA	0	-0.016	-0.004	52.305	0.041	0.041	0.000	0.000	0.000	0.000
247	A	250	LYS	1	0.797	0.892	53.808	5.461	5.461	0.000	0.000	0.000	0.000
248	A	251	GLU	-1	-0.932	-0.957	56.847	-5.067	-5.067	0.000	0.000	0.000	0.000
249	A	252	THR	0	-0.064	-0.063	52.790	0.048	0.048	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.006	0.015	55.770	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	254	GLN	0	-0.043	0.007	48.890	0.010	0.010	0.000	0.000	0.000	0.000
252	A	255	THR	0	0.011	-0.018	49.278	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	256	LEU	0	0.046	-0.004	46.981	-0.075	-0.075	0.000	0.000	0.000	0.000
254	A	257	SER	0	0.011	0.011	44.705	-0.098	-0.098	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.830	-0.896	44.394	-6.491	-6.491	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.005	-0.005	45.371	-0.110	-0.110	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.872	-0.927	38.959	-7.824	-7.824	0.000	0.000	0.000	0.000
258	A	261	ARG	1	0.853	0.911	40.679	6.634	6.634	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.014	-0.002	41.028	-0.134	-0.134	0.000	0.000	0.000	0.000
260	A	263	VAL	0	0.000	0.016	40.674	-0.097	-0.097	0.000	0.000	0.000	0.000
261	A	264	ASN	0	-0.018	-0.020	35.713	-0.351	-0.351	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.902	0.944	32.981	8.464	8.464	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.826	-0.891	38.423	-6.950	-6.950	0.000	0.000	0.000	0.000
264	A	267	SER	0	0.001	-0.009	40.506	0.222	0.222	0.000	0.000	0.000	0.000
265	A	268	GLY	0	0.000	-0.013	38.959	-0.144	-0.144	0.000	0.000	0.000	0.000
266	A	269	LEU	0	-0.037	-0.017	35.049	0.179	0.179	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.021	0.039	37.851	0.127	0.127	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.034	0.028	39.803	0.155	0.155	0.000	0.000	0.000	0.000
269	A	272	ILE	0	-0.026	-0.016	42.772	0.171	0.171	0.000	0.000	0.000	0.000
270	A	273	SER	0	-0.005	-0.021	40.929	0.164	0.164	0.000	0.000	0.000	0.000
271	A	274	GLY	0	-0.026	-0.014	43.516	0.159	0.159	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.056	-0.023	40.910	0.039	0.039	0.000	0.000	0.000	0.000
273	A	276	SER	0	0.023	-0.004	35.866	-0.176	-0.176	0.000	0.000	0.000	0.000
274	A	277	SER	0	0.036	0.027	33.505	0.113	0.113	0.000	0.000	0.000	0.000
275	A	278	ASP	-1	-0.859	-0.899	30.712	-9.423	-9.423	0.000	0.000	0.000	0.000
276	A	279	LEU	0	0.075	0.015	32.767	0.205	0.205	0.000	0.000	0.000	0.000
277	A	280	ARG	1	0.891	0.922	27.113	9.979	9.979	0.000	0.000	0.000	0.000
278	A	281	VAL	0	-0.001	0.006	33.893	0.188	0.188	0.000	0.000	0.000	0.000
279	A	282	LEU	0	-0.020	-0.004	36.619	0.264	0.264	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.839	-0.908	34.280	-8.136	-8.136	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.820	0.902	37.312	7.317	7.317	0.000	0.000	0.000	0.000
282	A	285	ALA	0	0.049	0.022	39.158	0.176	0.176	0.000	0.000	0.000	0.000
283	A	286	TRP	0	-0.030	-0.022	41.257	0.167	0.167	0.000	0.000	0.000	0.000
284	A	287	HIS	0	-0.011	-0.006	41.181	0.110	0.110	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.879	-0.923	42.286	-6.815	-6.815	0.000	0.000	0.000	0.000
286	A	289	GLY	0	-0.008	0.007	45.445	0.135	0.135	0.000	0.000	0.000	0.000
287	A	290	HIS	0	0.004	-0.007	44.833	0.099	0.099	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.783	-0.885	46.045	-6.162	-6.162	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.892	0.937	46.414	6.333	6.333	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.042	0.030	41.818	-0.114	-0.114	0.000	0.000	0.000	0.000
291	A	294	ARG	1	0.851	0.919	42.563	5.963	5.963	0.000	0.000	0.000	0.000
292	A	295	LEU	0	-0.025	-0.011	44.431	-0.074	-0.074	0.000	0.000	0.000	0.000
293	A	296	ALA	0	0.000	0.017	41.108	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	297	ILE	0	0.037	0.014	38.668	-0.111	-0.111	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.925	0.960	40.851	6.570	6.570	0.000	0.000	0.000	0.000
296	A	299	THR	0	-0.022	-0.023	42.950	0.051	0.051	0.000	0.000	0.000	0.000
297	A	300	PHE	0	-0.018	-0.002	33.314	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	301	VAL	0	0.029	0.008	38.706	-0.065	-0.065	0.000	0.000	0.000	0.000
299	A	302	HIS	0	0.008	0.018	39.845	-0.055	-0.055	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.847	0.919	40.241	6.978	6.978	0.000	0.000	0.000	0.000
301	A	304	ILE	0	0.041	0.020	35.106	-0.045	-0.045	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.020	0.014	37.885	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	306	ARG	1	0.922	0.961	40.248	6.580	6.580	0.000	0.000	0.000	0.000
304	A	307	HIS	0	-0.020	-0.026	37.650	-0.045	-0.045	0.000	0.000	0.000	0.000
305	A	308	ILE	0	-0.001	0.001	34.864	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	309	ALA	0	0.009	-0.002	37.987	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	310	GLY	0	-0.031	-0.010	41.548	0.075	0.075	0.000	0.000	0.000	0.000
308	A	311	HIS	0	0.029	0.002	35.380	-0.117	-0.117	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.009	0.003	38.658	-0.094	-0.094	0.000	0.000	0.000	0.000
310	A	313	ALA	0	-0.029	-0.005	39.884	0.045	0.045	0.000	0.000	0.000	0.000
311	A	314	SER	0	-0.021	-0.006	38.671	0.144	0.144	0.000	0.000	0.000	0.000
312	A	315	LEU	0	-0.084	-0.034	35.466	-0.190	-0.190	0.000	0.000	0.000	0.000
313	A	316	HIS	0	0.011	0.002	39.460	0.195	0.195	0.000	0.000	0.000	0.000
314	A	317	ARG	1	0.744	0.820	36.521	8.093	8.093	0.000	0.000	0.000	0.000
315	A	318	LEU	0	-0.030	-0.008	36.052	-0.154	-0.154	0.000	0.000	0.000	0.000
316	A	319	ASP	-1	-0.730	-0.837	34.167	-8.105	-8.105	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.028	-0.009	32.804	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	321	ILE	0	-0.055	-0.018	33.073	0.017	0.017	0.000	0.000	0.000	0.000
319	A	322	ILE	0	0.003	0.004	26.466	-0.060	-0.060	0.000	0.000	0.000	0.000
320	A	323	PHE	0	-0.007	-0.013	29.015	0.050	0.050	0.000	0.000	0.000	0.000
321	A	324	THR	0	0.033	-0.006	23.367	-0.378	-0.378	0.000	0.000	0.000	0.000
322	A	325	GLY	0	0.075	0.044	23.705	0.369	0.369	0.000	0.000	0.000	0.000
323	A	326	GLY	0	-0.018	-0.013	24.660	0.191	0.191	0.000	0.000	0.000	0.000
324	A	327	ILE	0	-0.029	-0.016	25.415	0.161	0.161	0.000	0.000	0.000	0.000
325	A	328	GLY	0	0.040	0.027	28.195	0.200	0.200	0.000	0.000	0.000	0.000
326	A	329	GLU	-1	-0.759	-0.868	21.923	-12.248	-12.248	0.000	0.000	0.000	0.000
327	A	330	ASN	0	-0.086	-0.058	24.159	-0.048	-0.048	0.000	0.000	0.000	0.000
328	A	331	SER	0	-0.040	-0.041	27.888	0.254	0.254	0.000	0.000	0.000	0.000
329	A	332	VAL	0	0.038	0.025	31.695	0.114	0.114	0.000	0.000	0.000	0.000
330	A	333	LEU	0	0.027	0.025	33.419	0.182	0.182	0.000	0.000	0.000	0.000
331	A	334	ILE	0	-0.020	-0.018	34.338	0.195	0.195	0.000	0.000	0.000	0.000
332	A	335	ARG	1	0.821	0.894	28.418	9.529	9.529	0.000	0.000	0.000	0.000
333	A	336	GLN	0	-0.023	-0.012	34.861	-0.035	-0.035	0.000	0.000	0.000	0.000
334	A	337	LEU	0	-0.007	-0.012	37.958	0.199	0.199	0.000	0.000	0.000	0.000
335	A	338	VAL	0	-0.047	-0.025	36.386	0.183	0.183	0.000	0.000	0.000	0.000
336	A	339	ILE	0	0.036	0.013	34.779	0.117	0.117	0.000	0.000	0.000	0.000
337	A	340	GLU	-1	-0.861	-0.931	39.150	-6.795	-6.795	0.000	0.000	0.000	0.000
338	A	341	HIS	1	0.757	0.860	42.129	6.875	6.875	0.000	0.000	0.000	0.000
339	A	342	LEU	0	0.007	0.012	38.440	0.120	0.120	0.000	0.000	0.000	0.000
340	A	343	GLY	0	0.057	0.038	42.415	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	344	VAL	0	-0.051	-0.028	44.573	0.070	0.070	0.000	0.000	0.000	0.000
342	A	345	LEU	0	-0.028	-0.018	40.312	0.066	0.066	0.000	0.000	0.000	0.000
343	A	346	GLY	0	0.059	0.035	42.778	-0.088	-0.088	0.000	0.000	0.000	0.000
344	A	347	LEU	0	-0.068	-0.017	38.486	-0.100	-0.100	0.000	0.000	0.000	0.000
345	A	348	THR	0	-0.003	-0.008	40.527	0.208	0.208	0.000	0.000	0.000	0.000
346	A	349	LEU	0	-0.005	0.000	36.085	-0.185	-0.185	0.000	0.000	0.000	0.000
347	A	350	ASP	-1	-0.844	-0.920	35.571	-7.746	-7.746	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.003	-0.012	35.842	-0.191	-0.191	0.000	0.000	0.000	0.000
349	A	352	GLU	-1	-0.807	-0.885	35.482	-7.890	-7.890	0.000	0.000	0.000	0.000
350	A	353	MET	0	0.016	0.009	29.427	-0.240	-0.240	0.000	0.000	0.000	0.000
351	A	354	ASN	0	0.001	0.000	31.173	-0.472	-0.472	0.000	0.000	0.000	0.000
352	A	355	LYS	1	0.789	0.875	31.991	7.723	7.723	0.000	0.000	0.000	0.000
353	A	356	GLN	0	-0.023	0.002	27.984	-0.275	-0.275	0.000	0.000	0.000	0.000
354	A	357	PRO	0	0.002	0.003	25.790	-0.133	-0.133	0.000	0.000	0.000	0.000
355	A	358	ASN	0	0.028	-0.012	21.521	0.072	0.072	0.000	0.000	0.000	0.000
356	A	359	SER	0	-0.022	-0.005	20.574	-0.317	-0.317	0.000	0.000	0.000	0.000
357	A	360	HIS	0	-0.005	-0.003	21.079	-0.389	-0.389	0.000	0.000	0.000	0.000
358	A	361	GLY	0	-0.009	0.008	20.735	0.006	0.006	0.000	0.000	0.000	0.000
359	A	362	GLU	-1	-0.846	-0.901	19.499	-13.109	-13.109	0.000	0.000	0.000	0.000
360	A	363	ARG	1	0.846	0.917	23.012	10.850	10.850	0.000	0.000	0.000	0.000
361	A	364	ILE	0	0.033	0.017	26.581	0.112	0.112	0.000	0.000	0.000	0.000
362	A	365	ILE	0	-0.039	-0.031	30.222	0.054	0.054	0.000	0.000	0.000	0.000
363	A	366	SER	0	0.008	0.022	32.837	0.184	0.184	0.000	0.000	0.000	0.000
364	A	367	ALA	0	-0.001	0.001	35.807	-0.104	-0.104	0.000	0.000	0.000	0.000
365	A	368	ASN	0	0.035	-0.012	37.581	-0.091	-0.091	0.000	0.000	0.000	0.000
366	A	369	PRO	0	-0.047	-0.025	39.592	0.021	0.021	0.000	0.000	0.000	0.000
367	A	370	SER	0	-0.057	-0.020	38.614	0.183	0.183	0.000	0.000	0.000	0.000
368	A	371	GLN	0	-0.026	-0.015	40.241	0.007	0.007	0.000	0.000	0.000	0.000
369	A	372	VAL	0	0.004	0.021	36.260	-0.048	-0.048	0.000	0.000	0.000	0.000
370	A	373	ILE	0	0.041	0.042	32.310	0.054	0.054	0.000	0.000	0.000	0.000
371	A	374	CYS	0	-0.021	-0.005	33.451	-0.069	-0.069	0.000	0.000	0.000	0.000
372	A	375	ALA	0	0.036	0.009	28.305	-0.033	-0.033	0.000	0.000	0.000	0.000
373	A	376	VAL	0	-0.049	-0.014	25.542	0.097	0.097	0.000	0.000	0.000	0.000
374	A	377	ILE	0	0.046	0.027	21.764	-0.183	-0.183	0.000	0.000	0.000	0.000
375	A	378	PRO	0	-0.033	0.003	19.102	0.105	0.105	0.000	0.000	0.000	0.000
376	A	379	THR	0	-0.014	-0.021	19.605	-0.597	-0.597	0.000	0.000	0.000	0.000
377	A	380	ASN	0	0.024	0.000	12.344	-0.616	-0.616	0.000	0.000	0.000	0.000
378	A	381	GLU	-1	-0.802	-0.880	15.754	-13.274	-13.274	0.000	0.000	0.000	0.000
379	A	382	GLU	-1	-0.881	-0.944	12.264	-16.547	-16.547	0.000	0.000	0.000	0.000
380	A	383	LYS	1	0.980	0.991	11.431	18.657	18.657	0.000	0.000	0.000	0.000
381	A	384	MET	0	-0.052	-0.010	12.449	-0.232	-0.232	0.000	0.000	0.000	0.000
382	A	385	ILE	0	0.000	-0.001	13.802	-0.092	-0.092	0.000	0.000	0.000	0.000
383	A	386	ALA	0	0.003	0.000	9.323	-0.408	-0.408	0.000	0.000	0.000	0.000
384	A	387	LEU	0	0.009	-0.006	11.404	-0.754	-0.754	0.000	0.000	0.000	0.000
385	A	388	ASP	-1	-0.765	-0.822	13.246	-14.955	-14.955	0.000	0.000	0.000	0.000
386	A	389	ALA	0	-0.015	-0.015	12.140	0.309	0.309	0.000	0.000	0.000	0.000
387	A	390	ILE	0	0.005	-0.007	8.336	-0.540	-0.540	0.000	0.000	0.000	0.000
388	A	391	HIS	0	-0.030	-0.001	11.637	-0.225	-0.225	0.000	0.000	0.000	0.000
389	A	392	LEU	0	-0.002	-0.011	15.237	0.339	0.339	0.000	0.000	0.000	0.000
390	A	393	GLY	0	0.024	0.020	12.811	0.407	0.407	0.000	0.000	0.000	0.000
391	A	394	ASN	0	-0.044	-0.016	13.865	-0.660	-0.660	0.000	0.000	0.000	0.000
392	A	395	VAL	0	-0.008	0.004	15.992	0.688	0.688	0.000	0.000	0.000	0.000
393	A	396	LYS	1	0.852	0.930	17.123	16.338	16.338	0.000	0.000	0.000	0.000
394	A	397	ALA	-1	-0.871	-0.920	21.278	-13.207	-13.207	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PHE)