FMO DATABASE

FMODB ID: 872LY

Calculation Name: 3BFJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: fe (ii) ion

Ligand 3-letter code: FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BFJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q59477

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	384
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6221995.118006
FMO2-HF: Nuclear repulsion	6076551.053355
FMO2-HF: Total energy	-145444.064651
FMO2-MP2: Total energy	-145864.953677

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:ARG)

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

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.
-257.442	-250.707	0.665	-4.12	-3.28	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.795 / q_NPA : 1.890

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	PHE	0	0.037	0.006	2.751	-36.262	-29.602	0.666	-4.115	-3.211	-0.043
4	A	7	ASP	-1	-0.824	-0.871	5.161	-47.850	-47.775	-0.001	-0.005	-0.069	0.000
5	A	8	TYR	0	0.031	-0.007	8.943	0.227	0.227	0.000	0.000	0.000	0.000
6	A	9	LEU	0	-0.018	0.000	11.731	2.170	2.170	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.030	0.012	15.040	0.266	0.266	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.010	0.022	18.449	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.004	0.009	22.125	-0.769	-0.769	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.025	-0.009	23.576	0.358	0.358	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.006	0.007	22.702	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	15	PHE	0	0.022	0.018	26.493	0.230	0.230	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.001	-0.013	25.824	-0.167	-0.167	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.077	0.054	30.417	0.127	0.127	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.033	-0.039	33.387	0.124	0.124	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.012	-0.011	37.094	0.232	0.232	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.028	0.034	33.353	0.133	0.133	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.052	-0.038	35.335	-0.198	-0.198	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.035	-0.032	37.061	0.078	0.078	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.021	0.021	33.797	0.198	0.198	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.013	-0.004	35.019	-0.230	-0.230	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.060	0.035	36.624	-0.171	-0.171	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.850	-0.930	36.785	-16.680	-16.680	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.871	0.925	31.382	18.177	18.177	0.000	0.000	0.000	0.000
25	A	28	CYS	0	-0.022	-0.010	34.550	-0.434	-0.434	0.000	0.000	0.000	0.000
26	A	29	GLN	0	-0.021	-0.018	36.657	-0.188	-0.188	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.079	-0.038	34.460	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.053	-0.017	30.197	-0.552	-0.552	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.034	-0.011	34.180	-0.106	-0.106	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.020	0.001	37.032	0.320	0.320	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.887	0.932	38.202	15.097	15.097	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.860	0.928	40.947	13.917	13.917	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.019	0.001	38.612	-0.377	-0.377	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.011	0.000	36.541	0.419	0.419	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.040	-0.021	37.012	-0.456	-0.456	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.009	0.002	34.094	0.325	0.325	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.040	0.004	35.633	-0.400	-0.400	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.821	-0.906	36.565	-16.263	-16.263	0.000	0.000	0.000	0.000
39	A	42	LYS	0	0.036	-0.015	38.491	0.388	0.388	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.031	0.021	39.161	0.276	0.276	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.094	-0.039	40.080	0.228	0.228	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.793	0.892	42.766	14.155	14.155	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.073	-0.043	40.604	0.250	0.250	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.018	-0.011	39.849	-0.260	-0.260	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.887	0.935	43.236	13.224	13.224	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.782	-0.860	44.901	-13.381	-13.381	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.027	-0.012	45.025	0.161	0.161	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.069	-0.035	39.692	-0.232	-0.232	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.059	0.033	39.058	-0.243	-0.243	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.767	-0.882	41.074	-13.577	-13.577	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.908	0.969	40.573	14.465	14.465	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.043	0.030	37.579	0.063	0.063	0.000	0.000	0.000	0.000
53	A	56	LEU	0	0.008	-0.011	40.252	0.060	0.060	0.000	0.000	0.000	0.000
54	A	57	HIS	0	-0.085	-0.031	43.365	0.301	0.301	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.026	-0.001	40.717	0.026	0.026	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.030	-0.016	38.211	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.950	0.984	42.085	13.372	13.372	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.908	-0.942	45.025	-13.301	-13.301	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.030	-0.001	42.237	0.100	0.100	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.013	-0.002	44.182	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.057	-0.021	40.196	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.918	-0.958	43.558	-12.853	-12.853	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.034	-0.031	41.378	-0.366	-0.366	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.011	0.014	42.837	0.398	0.398	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.039	-0.024	41.472	-0.387	-0.387	0.000	0.000	0.000	0.000
66	A	69	PHE	0	-0.015	-0.001	37.356	0.292	0.292	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.814	-0.933	39.364	-14.353	-14.353	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.005	0.006	40.838	0.022	0.022	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.031	-0.021	34.236	-0.230	-0.230	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.813	-0.873	36.495	-15.462	-15.462	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.010	0.017	34.576	-0.623	-0.623	0.000	0.000	0.000	0.000
72	A	75	ASN	0	-0.012	-0.016	30.995	-0.444	-0.444	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.049	0.047	30.517	0.437	0.437	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.837	0.905	32.311	16.197	16.197	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.782	-0.870	32.800	-17.432	-17.432	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.011	-0.006	34.310	0.034	0.034	0.000	0.000	0.000	0.000
77	A	80	ASN	0	0.052	0.020	35.463	-0.198	-0.198	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.090	0.040	31.551	0.212	0.212	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.863	0.938	34.889	16.616	16.616	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.893	-0.951	37.642	-14.606	-14.606	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.030	0.001	37.699	0.280	0.280	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.025	-0.004	35.415	0.160	0.160	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.020	-0.010	37.988	0.237	0.237	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.072	-0.037	41.123	0.434	0.434	0.000	0.000	0.000	0.000
85	A	88	PHE	0	0.025	0.004	35.991	0.222	0.222	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.920	0.964	36.428	16.507	16.507	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.912	0.969	41.603	13.691	13.691	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.896	-0.959	43.313	-12.979	-12.979	0.000	0.000	0.000	0.000
89	A	92	GLN	0	-0.048	-0.018	42.906	0.196	0.196	0.000	0.000	0.000	0.000
90	A	93	CYS	0	-0.055	-0.006	39.077	0.075	0.075	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.850	-0.916	37.998	-16.153	-16.153	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.033	-0.012	33.864	-0.518	-0.518	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.013	0.005	31.672	0.498	0.498	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.012	-0.011	33.123	-0.408	-0.408	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.008	0.002	30.222	0.314	0.314	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.029	-0.021	32.650	-0.206	-0.206	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.057	0.032	33.589	0.318	0.318	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.025	0.008	31.023	-0.442	-0.442	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.030	0.007	28.117	-0.140	-0.140	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.009	-0.031	28.867	-0.394	-0.394	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.009	0.007	31.340	-0.198	-0.198	0.000	0.000	0.000	0.000
102	A	105	HIS	0	0.003	0.018	27.239	-0.210	-0.210	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.844	-0.921	25.732	-23.212	-23.212	0.000	0.000	0.000	0.000
104	A	107	CYS	-1	-0.820	-0.922	28.071	-18.148	-18.148	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.023	0.005	31.401	0.145	0.145	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.835	0.930	22.727	24.853	24.853	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.040	0.019	28.158	-0.155	-0.155	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.048	-0.024	29.595	0.198	0.198	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.044	0.011	30.029	0.307	0.307	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.019	-0.010	25.200	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.051	0.014	28.918	0.151	0.151	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.059	-0.033	32.257	0.622	0.622	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.027	-0.020	30.055	0.614	0.614	0.000	0.000	0.000	0.000
114	A	117	HIS	0	-0.035	-0.002	26.512	-1.087	-1.087	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.941	-0.963	30.742	-17.489	-17.489	0.000	0.000	0.000	0.000
116	A	119	GLY	0	-0.009	-0.005	32.297	-0.367	-0.367	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.781	-0.898	31.936	-18.389	-18.389	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.101	-0.055	29.743	-0.106	-0.106	0.000	0.000	0.000	0.000
119	A	122	TYR	0	0.005	0.007	28.106	-0.931	-0.931	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.024	-0.009	27.461	-0.572	-0.572	0.000	0.000	0.000	0.000
121	A	124	TYR	0	-0.027	-0.022	25.117	-0.800	-0.800	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.012	0.017	23.466	-1.043	-1.043	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.008	-0.001	19.848	-0.242	-0.242	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.027	-0.025	14.190	-0.287	-0.287	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.806	-0.879	15.418	-33.633	-33.633	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.044	-0.040	17.673	0.152	0.152	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.019	0.008	21.338	1.113	1.113	0.000	0.000	0.000	0.000
128	A	131	THR	0	0.014	0.003	22.385	-0.619	-0.619	0.000	0.000	0.000	0.000
129	A	132	ASN	0	-0.034	-0.023	24.652	-0.692	-0.692	0.000	0.000	0.000	0.000
130	A	133	PRO	0	-0.055	-0.028	25.632	-0.582	-0.582	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.022	0.020	25.370	0.740	0.740	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.007	0.011	28.384	0.050	0.050	0.000	0.000	0.000	0.000
133	A	136	PRO	0	0.009	0.010	29.998	-0.553	-0.553	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.036	0.014	27.392	0.500	0.500	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.029	-0.018	29.134	-0.567	-0.567	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.021	0.020	27.653	0.453	0.453	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.012	-0.018	29.408	-0.323	-0.323	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.020	-0.041	28.551	0.565	0.565	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.021	-0.012	30.695	0.235	0.235	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.049	-0.030	30.247	0.324	0.324	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.038	0.005	28.719	-0.679	-0.679	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.020	-0.021	26.656	0.096	0.096	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.034	-0.005	25.630	-0.634	-0.634	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.038	0.026	22.070	-0.857	-0.857	0.000	0.000	0.000	0.000
145	A	148	SER	0	0.029	0.017	22.465	-0.951	-0.951	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.815	-0.899	23.846	-23.047	-23.047	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.046	-0.031	19.545	-0.084	-0.084	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.045	-0.004	18.941	-1.933	-1.933	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.835	0.872	11.300	44.076	44.076	0.000	0.000	0.000	0.000
150	A	153	HIS	0	-0.001	-0.005	15.850	1.022	1.022	0.000	0.000	0.000	0.000
151	A	154	CYS	0	-0.046	-0.005	20.451	1.059	1.059	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.049	-0.024	23.693	-0.302	-0.302	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.029	0.021	25.511	0.741	0.741	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.014	-0.026	28.490	-0.552	-0.552	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.023	-0.005	31.189	0.432	0.432	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.030	-0.055	32.757	0.160	0.160	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-1.000	-0.984	35.849	-16.069	-16.069	0.000	0.000	0.000	0.000
158	A	161	THR	0	0.005	-0.027	32.751	0.087	0.087	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.880	0.957	34.497	16.859	16.859	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.014	0.024	28.523	-0.240	-0.240	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.873	0.945	26.750	20.932	20.932	0.000	0.000	0.000	0.000
162	A	165	PHE	0	0.005	-0.007	25.230	-0.447	-0.447	0.000	0.000	0.000	0.000
163	A	166	VAL	0	0.001	-0.016	20.290	0.152	0.152	0.000	0.000	0.000	0.000
164	A	167	ILE	0	0.015	0.025	21.613	-0.335	-0.335	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.029	-0.024	15.524	0.059	0.059	0.000	0.000	0.000	0.000
166	A	169	SER	0	0.011	-0.018	17.382	-0.555	-0.555	0.000	0.000	0.000	0.000
167	A	170	TRP	0	0.008	-0.015	16.192	1.300	1.300	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.811	0.904	17.918	27.098	27.098	0.000	0.000	0.000	0.000
169	A	172	ASN	0	0.031	0.012	20.783	1.878	1.878	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.045	-0.011	18.027	0.255	0.255	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.023	-0.005	22.027	0.629	0.629	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.004	0.000	24.534	-0.518	-0.518	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.056	-0.034	26.789	-0.110	-0.110	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.003	0.001	24.924	0.471	0.471	0.000	0.000	0.000	0.000
175	A	178	ILE	0	0.011	-0.009	27.442	0.307	0.307	0.000	0.000	0.000	0.000
176	A	179	ASN	0	-0.010	-0.017	26.619	0.383	0.383	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.709	-0.859	30.417	-16.304	-16.304	0.000	0.000	0.000	0.000
178	A	181	PRO	0	0.030	0.018	33.429	0.170	0.170	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.043	-0.043	35.242	0.348	0.348	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.039	-0.011	36.026	0.408	0.408	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.050	-0.010	30.260	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.029	-0.010	36.292	0.113	0.113	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.008	0.014	39.441	0.219	0.219	0.000	0.000	0.000	0.000
184	A	187	LYS	0	-0.009	0.017	32.466	0.075	0.075	0.000	0.000	0.000	0.000
185	A	188	PRO	0	0.046	0.023	38.612	0.025	0.025	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.052	0.014	38.689	-0.385	-0.385	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.074	0.030	37.540	-0.393	-0.393	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.024	0.019	34.333	-0.419	-0.419	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.045	0.000	33.849	-0.732	-0.732	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.053	0.031	32.783	-0.555	-0.555	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.013	0.005	31.893	-0.580	-0.580	0.000	0.000	0.000	0.000
192	A	195	THR	0	-0.021	-0.040	29.524	-0.628	-0.628	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.062	0.020	28.098	-0.804	-0.804	0.000	0.000	0.000	0.000
194	A	197	MET	0	0.029	0.010	27.398	-0.772	-0.772	0.000	0.000	0.000	0.000
195	A	198	ASP	-1	-0.825	-0.878	24.868	-23.637	-23.637	0.000	0.000	0.000	0.000
196	A	199	ALA	0	-0.023	-0.007	23.667	-1.136	-1.136	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.003	-0.010	22.536	-1.128	-1.128	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.002	-0.013	21.574	-0.959	-0.959	0.000	0.000	0.000	0.000
199	A	202	HIS	1	0.812	0.901	19.331	24.204	24.204	0.000	0.000	0.000	0.000
200	A	203	ALA	0	0.014	0.019	17.820	-1.693	-1.693	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.011	-0.008	17.489	-1.500	-1.500	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.772	-0.886	16.839	-30.255	-30.255	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.024	0.020	13.537	-2.112	-2.112	0.000	0.000	0.000	0.000
204	A	207	TYR	0	-0.104	-0.088	12.534	-3.446	-3.446	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.037	-0.035	13.199	-1.908	-1.908	0.000	0.000	0.000	0.000
206	A	209	SER	0	0.005	0.000	10.707	-1.638	-1.638	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.850	0.932	8.015	45.594	45.594	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.911	-0.938	5.893	-70.781	-70.781	0.000	0.000	0.000	0.000
209	A	212	ALA	0	-0.033	-0.005	6.882	-1.552	-1.552	0.000	0.000	0.000	0.000
210	A	213	ASN	0	-0.001	-0.007	6.153	-1.839	-1.839	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.062	0.009	8.165	3.877	3.877	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.023	0.005	10.335	3.466	3.466	0.000	0.000	0.000	0.000
213	A	216	THR	0	0.030	0.008	10.254	3.308	3.308	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.826	-0.908	11.934	-40.245	-40.245	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.022	-0.007	13.938	2.560	2.560	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.015	0.001	15.947	2.055	2.055	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.037	0.010	15.588	1.744	1.744	0.000	0.000	0.000	0.000
218	A	221	MET	0	0.010	-0.005	16.995	1.297	1.297	0.000	0.000	0.000	0.000
219	A	222	GLN	0	0.035	0.025	19.413	1.443	1.443	0.000	0.000	0.000	0.000
220	A	223	ALA	0	0.014	0.007	20.813	1.311	1.311	0.000	0.000	0.000	0.000
221	A	224	ILE	0	0.028	0.009	19.437	1.260	1.260	0.000	0.000	0.000	0.000
222	A	225	ARG	1	0.916	0.962	22.755	25.270	25.270	0.000	0.000	0.000	0.000
223	A	226	LEU	0	-0.069	-0.022	24.969	1.053	1.053	0.000	0.000	0.000	0.000
224	A	227	ILE	0	0.049	0.015	24.483	1.011	1.011	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.014	0.019	27.613	0.847	0.847	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.921	0.969	29.452	20.405	20.405	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.019	-0.015	30.718	1.048	1.048	0.000	0.000	0.000	0.000
228	A	231	LEU	0	0.044	0.026	29.959	0.478	0.478	0.000	0.000	0.000	0.000
229	A	232	ARG	1	0.856	0.906	32.427	17.932	17.932	0.000	0.000	0.000	0.000
230	A	233	GLN	0	-0.004	-0.022	35.540	0.308	0.308	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.019	-0.009	34.596	0.376	0.376	0.000	0.000	0.000	0.000
232	A	235	VAL	0	-0.060	-0.020	35.471	0.208	0.208	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.012	0.006	38.125	0.365	0.365	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.026	-0.012	40.433	0.425	0.425	0.000	0.000	0.000	0.000
235	A	238	GLY	0	0.075	0.041	39.864	-0.278	-0.278	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.032	0.010	40.398	-0.279	-0.279	0.000	0.000	0.000	0.000
237	A	240	ASN	0	-0.008	0.000	38.964	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	LEU	0	0.040	0.014	37.464	-0.417	-0.417	0.000	0.000	0.000	0.000
239	A	242	GLN	0	0.049	0.029	35.732	-0.633	-0.633	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.025	0.018	34.406	-0.525	-0.525	0.000	0.000	0.000	0.000
241	A	244	ARG	1	0.792	0.877	33.277	15.457	15.457	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.870	-0.910	32.519	-17.684	-17.684	0.000	0.000	0.000	0.000
243	A	246	TYR	0	-0.049	-0.020	29.961	-0.774	-0.774	0.000	0.000	0.000	0.000
244	A	247	MET	0	-0.004	0.028	28.521	-0.850	-0.850	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.030	0.009	27.974	-0.732	-0.732	0.000	0.000	0.000	0.000
246	A	249	TYR	0	-0.074	-0.078	26.518	-0.864	-0.864	0.000	0.000	0.000	0.000
247	A	250	ALA	0	0.018	0.011	24.230	-1.045	-1.045	0.000	0.000	0.000	0.000
248	A	251	SER	0	-0.011	-0.002	23.150	-1.022	-1.022	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.010	0.013	22.707	-0.881	-0.881	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.015	-0.013	20.152	-1.224	-1.224	0.000	0.000	0.000	0.000
251	A	254	ALA	0	0.008	-0.004	18.562	-1.656	-1.656	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.031	0.010	18.224	-1.204	-1.204	0.000	0.000	0.000	0.000
253	A	256	MET	0	-0.063	-0.031	17.085	-0.862	-0.862	0.000	0.000	0.000	0.000
254	A	257	ALA	0	-0.010	0.019	14.104	-2.342	-2.342	0.000	0.000	0.000	0.000
255	A	258	PHE	0	0.050	0.001	13.277	-2.501	-2.501	0.000	0.000	0.000	0.000
256	A	259	ASN	0	-0.007	0.004	14.256	-1.055	-1.055	0.000	0.000	0.000	0.000
257	A	260	ASN	0	-0.042	-0.018	10.733	-1.648	-1.648	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.004	0.016	9.102	-5.009	-5.009	0.000	0.000	0.000	0.000
259	A	262	ASN	0	-0.061	-0.016	10.059	2.524	2.524	0.000	0.000	0.000	0.000
260	A	263	LEU	0	-0.018	-0.010	12.965	1.275	1.275	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.031	0.030	14.841	-2.236	-2.236	0.000	0.000	0.000	0.000
262	A	265	TYR	0	0.015	-0.008	17.367	1.238	1.238	0.000	0.000	0.000	0.000
263	A	266	VAL	0	-0.038	0.012	20.631	1.199	1.199	0.000	0.000	0.000	0.000
264	A	267	HIS	0	0.010	-0.007	20.244	1.535	1.535	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.031	0.005	20.264	0.847	0.847	0.000	0.000	0.000	0.000
266	A	269	MET	0	-0.007	0.003	22.283	0.553	0.553	0.000	0.000	0.000	0.000
267	A	270	ALA	0	0.035	0.017	25.408	0.920	0.920	0.000	0.000	0.000	0.000
268	A	271	HIS	1	0.800	0.887	21.665	25.559	25.559	0.000	0.000	0.000	0.000
269	A	272	GLN	0	-0.018	-0.005	25.132	1.232	1.232	0.000	0.000	0.000	0.000
270	A	273	LEU	0	0.004	-0.005	29.328	0.702	0.702	0.000	0.000	0.000	0.000
271	A	274	GLY	0	-0.021	-0.003	30.309	0.612	0.612	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.000	-0.004	30.849	0.513	0.513	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.044	-0.035	32.317	0.429	0.429	0.000	0.000	0.000	0.000
274	A	277	TYR	0	-0.051	-0.062	34.999	0.393	0.393	0.000	0.000	0.000	0.000
275	A	278	ASP	-1	-0.922	-0.940	35.071	-16.042	-16.042	0.000	0.000	0.000	0.000
276	A	279	MET	0	-0.045	-0.003	33.112	-0.059	-0.059	0.000	0.000	0.000	0.000
277	A	280	PRO	0	-0.009	-0.018	32.640	-0.574	-0.574	0.000	0.000	0.000	0.000
278	A	281	HIS	0	-0.001	-0.022	24.155	-0.446	-0.446	0.000	0.000	0.000	0.000
279	A	282	GLY	0	0.042	0.021	28.465	-0.417	-0.417	0.000	0.000	0.000	0.000
280	A	283	VAL	0	-0.021	-0.021	29.519	-0.162	-0.162	0.000	0.000	0.000	0.000
281	A	284	ALA	0	0.032	0.020	29.490	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	285	ASN	0	0.019	-0.019	24.113	-0.444	-0.444	0.000	0.000	0.000	0.000
283	A	286	ALA	0	-0.048	-0.026	27.129	-0.260	-0.260	0.000	0.000	0.000	0.000
284	A	287	VAL	0	0.005	0.012	29.301	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	288	LEU	0	0.025	0.009	26.389	0.053	0.053	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.026	-0.003	23.007	-0.432	-0.432	0.000	0.000	0.000	0.000
287	A	290	PRO	0	0.003	-0.005	25.321	-0.737	-0.737	0.000	0.000	0.000	0.000
288	A	291	HIS	0	0.031	0.024	27.154	-0.572	-0.572	0.000	0.000	0.000	0.000
289	A	292	VAL	0	0.037	0.008	21.479	-0.471	-0.471	0.000	0.000	0.000	0.000
290	A	293	ALA	0	-0.036	-0.003	22.130	-1.138	-1.138	0.000	0.000	0.000	0.000
291	A	294	ARG	1	0.889	0.914	22.711	19.447	19.447	0.000	0.000	0.000	0.000
292	A	295	TYR	0	-0.095	-0.067	20.649	-0.601	-0.601	0.000	0.000	0.000	0.000
293	A	296	ASN	0	0.029	-0.014	18.479	-0.596	-0.596	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.016	0.027	18.988	-1.423	-1.423	0.000	0.000	0.000	0.000
295	A	298	ILE	0	-0.019	-0.030	20.260	-0.692	-0.692	0.000	0.000	0.000	0.000
296	A	299	ALA	0	-0.030	-0.003	15.485	-0.538	-0.538	0.000	0.000	0.000	0.000
297	A	300	ASN	0	-0.027	-0.016	13.449	-0.958	-0.958	0.000	0.000	0.000	0.000
298	A	301	PRO	0	0.046	0.028	16.894	0.766	0.766	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.853	-0.939	17.680	-28.867	-28.867	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.832	0.928	11.877	42.417	42.417	0.000	0.000	0.000	0.000
301	A	304	PHE	0	-0.008	-0.012	17.918	0.907	0.907	0.000	0.000	0.000	0.000
302	A	305	ALA	0	-0.010	-0.001	21.179	1.221	1.221	0.000	0.000	0.000	0.000
303	A	306	ASP	-1	-0.767	-0.859	18.098	-29.869	-29.869	0.000	0.000	0.000	0.000
304	A	307	ILE	0	-0.039	-0.021	18.935	0.941	0.941	0.000	0.000	0.000	0.000
305	A	308	ALA	0	0.009	0.006	22.354	0.956	0.956	0.000	0.000	0.000	0.000
306	A	309	GLU	-1	-0.941	-0.959	24.686	-22.155	-22.155	0.000	0.000	0.000	0.000
307	A	310	LEU	0	-0.082	-0.042	20.388	0.652	0.652	0.000	0.000	0.000	0.000
308	A	311	MET	0	-0.086	-0.051	24.991	0.520	0.520	0.000	0.000	0.000	0.000
309	A	312	GLY	0	-0.042	-0.010	27.575	0.767	0.767	0.000	0.000	0.000	0.000
310	A	313	GLU	-1	-0.880	-0.933	29.277	-17.509	-17.509	0.000	0.000	0.000	0.000
311	A	314	ASN	0	-0.030	-0.006	30.270	-0.709	-0.709	0.000	0.000	0.000	0.000
312	A	315	ILE	0	0.091	0.029	26.968	0.330	0.330	0.000	0.000	0.000	0.000
313	A	316	THR	0	-0.039	-0.033	30.392	-0.064	-0.064	0.000	0.000	0.000	0.000
314	A	317	GLY	0	-0.014	-0.006	31.977	-0.143	-0.143	0.000	0.000	0.000	0.000
315	A	318	LEU	0	-0.056	-0.009	30.063	0.353	0.353	0.000	0.000	0.000	0.000
316	A	319	SER	0	-0.002	-0.022	28.829	-0.743	-0.743	0.000	0.000	0.000	0.000
317	A	320	THR	0	0.030	-0.005	22.060	0.520	0.520	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.003	0.008	24.554	-0.429	-0.429	0.000	0.000	0.000	0.000
319	A	322	ASP	-1	-0.821	-0.886	26.702	-19.211	-19.211	0.000	0.000	0.000	0.000
320	A	323	ALA	0	-0.025	-0.016	25.977	0.356	0.356	0.000	0.000	0.000	0.000
321	A	324	ALA	0	0.012	0.009	23.604	-0.097	-0.097	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.844	-0.916	25.157	-20.233	-20.233	0.000	0.000	0.000	0.000
323	A	326	LYS	1	0.831	0.908	28.456	18.749	18.749	0.000	0.000	0.000	0.000
324	A	327	ALA	0	0.007	0.020	24.388	0.349	0.349	0.000	0.000	0.000	0.000
325	A	328	ILE	0	-0.036	-0.014	24.823	0.264	0.264	0.000	0.000	0.000	0.000
326	A	329	ALA	0	-0.002	-0.003	27.823	0.484	0.484	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.007	0.004	28.316	0.555	0.555	0.000	0.000	0.000	0.000
328	A	331	ILE	0	0.005	-0.004	24.154	0.358	0.358	0.000	0.000	0.000	0.000
329	A	332	THR	0	-0.034	-0.005	28.741	0.529	0.529	0.000	0.000	0.000	0.000
330	A	333	ARG	1	0.963	0.982	31.885	17.106	17.106	0.000	0.000	0.000	0.000
331	A	334	LEU	0	-0.029	-0.009	29.086	0.430	0.430	0.000	0.000	0.000	0.000
332	A	335	SER	0	0.040	0.012	31.298	0.514	0.514	0.000	0.000	0.000	0.000
333	A	336	MET	0	-0.011	-0.004	33.084	0.370	0.370	0.000	0.000	0.000	0.000
334	A	337	ASP	-1	-0.852	-0.913	36.058	-15.865	-15.865	0.000	0.000	0.000	0.000
335	A	338	ILE	0	-0.101	-0.055	32.508	0.329	0.329	0.000	0.000	0.000	0.000
336	A	339	GLY	0	-0.015	0.000	36.925	0.067	0.067	0.000	0.000	0.000	0.000
337	A	340	ILE	0	-0.039	-0.014	32.823	0.142	0.142	0.000	0.000	0.000	0.000
338	A	341	PRO	0	-0.005	0.005	36.142	0.141	0.141	0.000	0.000	0.000	0.000
339	A	342	GLN	0	-0.048	-0.057	34.400	-0.655	-0.655	0.000	0.000	0.000	0.000
340	A	343	HIS	0	-0.058	-0.026	35.784	-0.044	-0.044	0.000	0.000	0.000	0.000
341	A	344	LEU	0	0.026	0.002	32.053	0.198	0.198	0.000	0.000	0.000	0.000
342	A	345	ARG	1	0.822	0.913	36.359	15.090	15.090	0.000	0.000	0.000	0.000
343	A	346	ASP	-1	-0.899	-0.955	39.915	-14.193	-14.193	0.000	0.000	0.000	0.000
344	A	347	LEU	0	-0.099	-0.046	36.221	0.156	0.156	0.000	0.000	0.000	0.000
345	A	348	GLY	0	-0.008	0.000	39.213	-0.087	-0.087	0.000	0.000	0.000	0.000
346	A	349	VAL	0	-0.031	-0.007	35.130	0.021	0.021	0.000	0.000	0.000	0.000
347	A	350	LYS	1	0.952	0.961	38.175	14.778	14.778	0.000	0.000	0.000	0.000
348	A	351	GLU	-1	-0.867	-0.947	37.008	-15.967	-15.967	0.000	0.000	0.000	0.000
349	A	352	THR	0	-0.076	-0.055	36.983	-0.184	-0.184	0.000	0.000	0.000	0.000
350	A	353	ASP	-1	-0.798	-0.856	35.547	-16.145	-16.145	0.000	0.000	0.000	0.000
351	A	354	PHE	0	-0.009	0.001	32.606	-0.559	-0.559	0.000	0.000	0.000	0.000
352	A	355	PRO	0	-0.010	-0.007	31.316	-0.685	-0.685	0.000	0.000	0.000	0.000
353	A	356	TYR	0	0.047	0.032	30.815	-0.547	-0.547	0.000	0.000	0.000	0.000
354	A	357	MET	0	-0.004	0.000	29.869	-0.676	-0.676	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.010	-0.004	27.069	-0.847	-0.847	0.000	0.000	0.000	0.000
356	A	359	GLU	-1	-0.846	-0.907	25.969	-21.006	-21.006	0.000	0.000	0.000	0.000
357	A	360	MET	0	-0.059	-0.031	25.969	-0.922	-0.922	0.000	0.000	0.000	0.000
358	A	361	ALA	0	-0.004	-0.001	24.107	-0.894	-0.894	0.000	0.000	0.000	0.000
359	A	362	LEU	0	-0.044	-0.034	20.102	-1.431	-1.431	0.000	0.000	0.000	0.000
360	A	363	LYS	1	0.801	0.894	20.698	20.728	20.728	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.806	-0.885	21.089	-26.888	-26.888	0.000	0.000	0.000	0.000
362	A	365	GLY	0	0.021	0.008	17.853	-1.359	-1.359	0.000	0.000	0.000	0.000
363	A	366	ASN	0	-0.049	-0.032	16.317	-0.567	-0.567	0.000	0.000	0.000	0.000
364	A	367	ALA	0	0.026	0.018	16.911	-0.762	-0.762	0.000	0.000	0.000	0.000
365	A	368	PHE	0	-0.027	-0.017	9.657	-0.813	-0.813	0.000	0.000	0.000	0.000
366	A	369	SER	0	0.031	-0.020	11.230	-2.093	-2.093	0.000	0.000	0.000	0.000
367	A	370	ASN	0	0.014	0.008	12.092	-0.801	-0.801	0.000	0.000	0.000	0.000
368	A	371	PRO	0	-0.031	-0.005	12.675	-1.189	-1.189	0.000	0.000	0.000	0.000
369	A	372	ARG	1	0.841	0.928	13.719	25.907	25.907	0.000	0.000	0.000	0.000
370	A	373	LYS	1	0.941	0.975	15.416	32.275	32.275	0.000	0.000	0.000	0.000
371	A	374	GLY	0	0.060	0.032	17.347	0.723	0.723	0.000	0.000	0.000	0.000
372	A	375	ASN	0	-0.087	-0.058	21.116	0.058	0.058	0.000	0.000	0.000	0.000
373	A	376	GLU	-1	-0.818	-0.919	23.972	-21.696	-21.696	0.000	0.000	0.000	0.000
374	A	377	GLN	0	0.019	0.000	26.895	0.166	0.166	0.000	0.000	0.000	0.000
375	A	378	GLU	-1	-0.814	-0.878	23.801	-24.372	-24.372	0.000	0.000	0.000	0.000
376	A	379	ILE	0	0.035	0.019	22.148	0.395	0.395	0.000	0.000	0.000	0.000
377	A	380	ALA	0	0.025	0.004	26.226	0.475	0.475	0.000	0.000	0.000	0.000
378	A	381	ALA	0	-0.078	-0.035	29.226	0.800	0.800	0.000	0.000	0.000	0.000
379	A	382	ILE	0	0.012	0.001	24.145	0.443	0.443	0.000	0.000	0.000	0.000
380	A	383	PHE	0	0.014	-0.013	28.088	0.329	0.329	0.000	0.000	0.000	0.000
381	A	384	ARG	1	0.895	0.967	30.802	18.102	18.102	0.000	0.000	0.000	0.000
382	A	385	GLN	0	-0.061	-0.027	29.292	0.011	0.011	0.000	0.000	0.000	0.000
383	A	386	ALA	0	-0.012	0.009	31.095	0.259	0.259	0.000	0.000	0.000	0.000
384	A	387	PHE	-1	-0.747	-0.845	33.203	-15.504	-15.504	0.000	0.000	0.000	0.000

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