FMO DATABASE

FMODB ID: 4GGMN

Calculation Name: 4BAJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BAJ

Chain ID: A

ChEMBL ID:

UniProt ID: P9WPY1

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	391
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5803945.873899
FMO2-HF: Nuclear repulsion	5660583.123092
FMO2-HF: Total energy	-143362.750807
FMO2-MP2: Total energy	-143781.142937

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-154.946	-140.966	17.619	-9.745	-21.848	-0.096

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.922

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	TRP	0	0.042	0.011	2.525	-3.744	-0.520	0.561	-1.105	-2.679	-0.002
4	A	5	ILE	0	-0.021	-0.006	5.366	1.242	1.267	-0.001	-0.003	-0.021	0.000
18	A	19	VAL	0	0.003	0.003	2.517	-2.590	-2.280	0.826	-0.193	-0.943	0.000
19	A	20	GLU	-1	-0.829	-0.900	3.356	-36.848	-36.246	0.016	-0.233	-0.384	-0.001
20	A	21	GLY	0	0.057	0.023	2.167	-25.702	-23.630	6.068	-4.334	-3.805	-0.049
21	A	22	MET	0	-0.023	-0.003	2.479	-21.425	-17.351	3.415	-2.534	-4.955	-0.019
22	A	23	VAL	0	0.019	0.030	3.062	5.285	4.611	0.153	0.771	-0.249	-0.001
150	A	151	ALA	0	-0.023	-0.003	3.517	-1.411	-1.132	0.008	-0.058	-0.229	0.000
151	A	152	ARG	1	0.897	0.922	4.645	19.024	19.073	-0.001	-0.004	-0.044	0.000
359	A	360	LEU	0	0.003	-0.001	3.281	-3.952	-3.463	0.024	-0.088	-0.425	0.000
360	A	361	VAL	0	-0.027	-0.014	2.760	-8.633	-7.348	0.442	-0.678	-1.049	-0.009
361	A	362	LEU	0	0.003	0.005	5.269	-2.235	-2.189	-0.001	-0.003	-0.041	0.000
362	A	363	ALA	0	0.006	0.005	2.560	-0.838	-0.690	1.209	-0.321	-1.036	0.000
363	A	364	ARG	1	0.884	0.929	2.333	38.119	40.224	3.782	-1.921	-3.966	-0.007
364	A	365	ALA	0	0.004	0.005	3.022	0.317	-0.994	0.146	1.523	-0.358	-0.001
366	A	367	LEU	0	-0.019	-0.019	2.321	-0.068	1.164	0.973	-0.558	-1.646	-0.007
367	A	368	GLU	-1	-0.988	-0.989	4.823	-47.768	-47.743	-0.001	-0.006	-0.018	0.000
5	A	6	THR	0	-0.022	-0.026	9.210	0.358	0.358	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.010	-0.002	12.288	0.312	0.312	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.065	0.042	15.796	0.007	0.007	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.876	-0.947	19.297	-14.071	-14.071	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.067	-0.041	22.156	0.169	0.169	0.000	0.000	0.000	0.000
10	A	11	HIS	1	0.792	0.879	23.835	10.683	10.683	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.090	0.052	23.834	0.338	0.338	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.979	0.987	23.919	10.932	10.932	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.001	-0.011	19.584	0.167	0.167	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.058	-0.010	16.538	-0.062	-0.062	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.018	-0.002	13.022	0.077	0.077	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.005	0.006	9.615	-0.429	-0.429	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.006	-0.006	7.665	0.574	0.574	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.019	0.016	6.466	1.668	1.668	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.010	-0.001	9.676	0.201	0.201	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.022	-0.006	7.106	1.181	1.181	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.074	-0.044	10.277	1.113	1.113	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.013	0.000	8.909	-0.582	-0.582	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.028	-0.045	12.265	0.471	0.471	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.019	-0.009	14.168	-0.567	-0.567	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.019	0.024	16.055	0.181	0.181	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.750	-0.853	13.738	-16.457	-16.457	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.028	-0.018	11.116	-0.269	-0.269	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.013	-0.006	14.154	0.167	0.167	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.877	-0.933	17.210	-12.890	-12.890	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.019	-0.019	12.409	0.352	0.352	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.054	-0.034	15.141	0.286	0.286	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.024	0.004	17.178	0.506	0.506	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.770	0.827	15.578	14.941	14.941	0.000	0.000	0.000	0.000
39	A	40	ARG	0	-0.059	-0.026	16.074	0.513	0.513	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.840	0.930	18.969	11.954	11.954	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.008	0.015	22.325	0.538	0.538	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.038	0.023	24.384	-0.151	-0.151	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.038	-0.022	26.959	0.079	0.079	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.028	0.022	29.448	0.163	0.163	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.791	0.848	25.756	9.653	9.653	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.078	0.036	28.061	0.300	0.300	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.024	0.014	28.840	-0.222	-0.222	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.793	0.848	24.875	11.067	11.067	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.048	0.033	23.581	-0.124	-0.124	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.003	-0.011	25.645	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.024	0.015	21.416	0.167	0.167	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.841	-0.911	24.134	-11.467	-11.467	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.769	0.881	18.785	13.022	13.022	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.803	-0.894	22.977	-11.252	-11.252	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.005	-0.002	21.891	-0.294	-0.294	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.020	-0.024	15.127	-0.377	-0.377	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.008	0.010	17.134	0.500	0.500	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.006	-0.005	12.070	-0.808	-0.808	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.005	0.006	13.851	0.580	0.580	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.025	-0.034	11.015	0.660	0.660	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.030	0.012	9.766	-0.737	-0.737	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.001	-0.003	9.361	-1.200	-1.200	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.956	0.979	12.345	15.613	15.613	0.000	0.000	0.000	0.000
64	A	65	HIS	0	-0.031	-0.023	15.970	-0.537	-0.537	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.056	0.043	15.234	0.346	0.346	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.020	0.010	12.974	-0.757	-0.757	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.020	-0.021	7.366	1.158	1.158	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.016	-0.018	10.240	0.899	0.899	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.003	0.024	7.676	1.114	1.114	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.026	-0.010	7.359	-3.416	-3.416	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.000	-0.017	6.793	-1.078	-1.078	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.015	0.019	5.302	3.146	3.146	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.003	0.016	8.079	-1.268	-1.268	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.017	-0.021	8.855	1.045	1.045	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.906	-0.947	12.387	-14.361	-14.361	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.019	-0.020	14.145	0.306	0.306	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.057	0.030	17.839	0.164	0.164	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.042	-0.028	21.604	0.051	0.051	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.014	-0.004	24.296	0.319	0.319	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.821	-0.896	27.373	-8.811	-8.811	0.000	0.000	0.000	0.000
81	A	82	TRP	0	-0.048	-0.007	27.056	0.055	0.055	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.072	0.023	29.031	0.110	0.110	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.757	0.876	32.478	9.016	9.016	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.041	-0.047	30.136	0.200	0.200	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.880	-0.929	30.864	-9.241	-9.241	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.050	0.032	31.863	-0.117	-0.117	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.040	-0.023	32.517	0.018	0.018	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.082	-0.043	26.579	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.019	0.022	28.738	-0.358	-0.358	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.049	-0.027	27.083	-0.132	-0.132	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.930	-0.956	28.936	-10.074	-10.074	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.054	-0.047	32.107	0.103	0.103	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.011	0.019	35.335	0.072	0.072	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.815	-0.904	37.875	-7.068	-7.068	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.031	-0.031	40.861	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.040	-0.010	42.136	0.048	0.048	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.907	-0.967	40.275	-7.664	-7.664	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.036	-0.031	36.407	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.053	-0.019	40.578	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.901	-0.932	43.126	-6.570	-6.570	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.082	-0.035	38.069	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.052	0.017	40.169	-0.146	-0.146	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.815	0.900	34.346	8.434	8.434	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.017	-0.003	35.857	-0.469	-0.469	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.005	0.017	37.316	0.046	0.046	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.016	0.011	36.674	-0.198	-0.198	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.066	-0.038	32.895	0.133	0.133	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.010	-0.025	35.224	-0.237	-0.237	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.841	0.924	37.069	7.426	7.426	0.000	0.000	0.000	0.000
110	A	111	PRO	0	-0.029	-0.002	33.417	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.825	0.889	27.597	10.383	10.383	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.042	0.017	31.963	-0.343	-0.343	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.037	-0.012	30.109	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	115	HIS	0	-0.054	-0.026	27.344	-0.746	-0.746	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.003	-0.006	24.521	0.099	0.099	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.753	-0.840	26.664	-10.053	-10.053	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.089	0.037	29.715	-0.060	-0.060	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.021	0.008	27.885	0.056	0.056	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.026	-0.020	27.104	-0.159	-0.159	0.000	0.000	0.000	0.000
120	A	121	MET	0	0.015	0.016	27.820	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.028	0.012	31.333	0.072	0.072	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.841	0.941	23.457	12.636	12.636	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.064	-0.049	22.609	-0.480	-0.480	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.012	0.030	29.340	0.075	0.075	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.054	-0.029	27.309	0.054	0.054	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.861	-0.935	33.142	-8.387	-8.387	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.793	-0.900	33.878	-8.885	-8.885	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.019	-0.010	31.153	-0.340	-0.340	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.859	0.933	29.549	9.051	9.051	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.026	0.007	27.347	-0.393	-0.393	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.051	-0.005	25.568	-0.580	-0.580	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.012	-0.016	24.749	-0.536	-0.536	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.766	-0.861	25.092	-11.067	-11.067	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.877	0.941	14.850	16.392	16.392	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.015	-0.005	20.155	-0.652	-0.652	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.007	0.001	21.537	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.004	0.006	19.567	-0.523	-0.523	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.915	0.999	18.969	12.477	12.477	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.724	-0.812	13.951	-19.191	-19.191	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.044	-0.048	14.509	-0.961	-0.961	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.025	0.023	13.963	-0.844	-0.844	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.038	0.004	12.789	-0.643	-0.643	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.789	0.860	9.953	17.441	17.441	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.030	0.008	9.208	-1.739	-1.739	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.016	0.034	10.561	-0.356	-0.356	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.023	0.005	6.005	-1.005	-1.005	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.008	-0.014	5.828	-2.504	-2.504	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.050	-0.027	7.248	0.656	0.656	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.015	0.007	4.904	0.255	0.255	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.019	0.008	8.286	1.190	1.190	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.045	0.004	4.823	0.309	0.309	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.030	-0.010	6.296	1.170	1.170	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.869	0.907	8.504	18.053	18.053	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.029	-0.015	10.926	1.253	1.253	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.022	-0.008	9.078	0.883	0.883	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.046	-0.033	9.353	0.626	0.626	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.031	0.040	12.565	1.003	1.003	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.104	-0.043	10.873	0.580	0.580	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.801	-0.863	12.659	-16.623	-16.623	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.046	-0.039	10.234	-0.328	-0.328	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.006	0.011	13.592	0.114	0.114	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.024	-0.034	16.519	-0.053	-0.053	0.000	0.000	0.000	0.000
165	A	166	HIS	0	-0.012	-0.017	18.634	0.653	0.653	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.022	-0.013	22.380	-0.341	-0.341	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.043	-0.009	23.917	0.291	0.291	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.048	0.005	26.619	0.402	0.402	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.031	-0.009	27.574	-0.389	-0.389	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.003	0.006	30.127	0.290	0.290	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.054	-0.023	32.776	-0.132	-0.132	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.016	0.006	32.301	0.062	0.062	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.025	-0.023	33.557	-0.163	-0.163	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.039	-0.022	29.820	-0.105	-0.105	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.018	-0.013	27.022	0.343	0.343	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.854	-0.901	28.131	-10.652	-10.652	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.007	0.003	29.756	0.169	0.169	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.033	-0.014	27.430	-0.322	-0.322	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.001	0.004	22.104	0.045	0.045	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.038	0.030	21.611	0.138	0.138	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.899	0.930	21.814	11.401	11.401	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.024	-0.005	18.978	0.056	0.056	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.948	-0.967	20.570	-10.478	-10.478	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.786	-0.892	23.906	-10.377	-10.377	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.027	-0.006	18.093	0.127	0.127	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.008	-0.011	22.351	0.073	0.073	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.004	0.002	24.753	0.279	0.279	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.024	-0.007	22.743	0.179	0.179	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.768	-0.881	20.556	-12.772	-12.772	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.013	0.009	23.863	0.108	0.108	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.036	-0.021	27.131	0.319	0.319	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.024	-0.009	27.548	-0.297	-0.297	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.010	-0.012	28.038	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.740	0.850	19.904	12.360	12.360	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.034	0.030	24.672	-0.366	-0.366	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.015	-0.010	25.543	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.826	-0.912	27.415	-8.412	-8.412	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.872	0.900	31.063	8.590	8.590	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.016	0.003	34.098	0.175	0.175	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.038	0.006	31.416	0.085	0.085	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.788	-0.853	31.440	-8.867	-8.867	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.019	-0.008	32.622	0.046	0.046	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.814	-0.888	35.178	-7.932	-7.932	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.005	-0.001	28.737	-0.054	-0.054	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.013	-0.006	33.312	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.004	0.007	34.996	0.098	0.098	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.044	-0.032	34.444	0.134	0.134	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.020	-0.009	30.735	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.932	-0.975	35.026	-7.543	-7.543	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.036	-0.005	38.460	0.152	0.152	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.038	0.015	35.933	0.096	0.096	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.925	0.959	36.490	7.826	7.826	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.891	0.949	38.082	6.601	6.601	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.937	-0.967	41.123	-6.793	-6.793	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.075	-0.024	39.780	0.056	0.056	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.890	-0.942	36.767	-8.157	-8.157	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.102	-0.065	31.979	-0.210	-0.210	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.003	-0.010	31.360	0.040	0.040	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.008	0.011	27.832	-0.287	-0.287	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.024	-0.014	26.917	0.342	0.342	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.053	-0.006	23.913	-0.405	-0.405	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.013	0.020	19.246	0.203	0.203	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.738	-0.855	19.758	-12.699	-12.699	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.016	-0.006	14.725	0.048	0.048	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.010	-0.006	16.708	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.013	-0.004	12.838	-0.602	-0.602	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.023	-0.015	14.793	0.707	0.707	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.080	0.026	15.063	-0.673	-0.673	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.010	0.003	10.940	-0.702	-0.702	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.017	0.025	12.704	1.028	1.028	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.042	0.025	15.249	-0.681	-0.681	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.013	0.008	16.390	-0.301	-0.301	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.015	0.001	9.837	-1.182	-1.182	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.034	0.016	11.535	0.816	0.816	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.002	-0.029	12.509	1.143	1.143	0.000	0.000	0.000	0.000
236	A	237	PHE	0	0.050	0.026	15.328	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.024	-0.014	15.847	0.393	0.393	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.008	-0.031	15.344	0.294	0.294	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.020	0.010	17.027	-0.186	-0.186	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.792	-0.859	12.760	-21.977	-21.977	0.000	0.000	0.000	0.000
241	A	242	HIS	1	0.871	0.920	10.235	23.202	23.202	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.859	0.975	12.709	15.508	15.508	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.015	-0.001	9.169	-1.220	-1.220	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.820	-0.919	12.258	-17.862	-17.862	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.032	-0.019	14.762	0.152	0.152	0.000	0.000	0.000	0.000
246	A	247	GLN	0	0.015	0.012	8.376	-3.852	-3.852	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.003	0.003	9.984	-0.712	-0.712	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.014	0.009	12.140	0.474	0.474	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.008	-0.011	12.652	0.537	0.537	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.037	-0.012	9.569	0.235	0.235	0.000	0.000	0.000	0.000
251	A	252	VAL	0	0.007	-0.015	11.406	0.301	0.301	0.000	0.000	0.000	0.000
252	A	253	MET	0	0.000	0.009	14.202	1.001	1.001	0.000	0.000	0.000	0.000
253	A	254	GLY	0	-0.003	0.014	14.890	0.661	0.661	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.051	-0.012	13.758	-0.431	-0.431	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.002	-0.016	16.654	0.358	0.358	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.017	-0.016	20.147	0.172	0.172	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.014	0.033	18.191	0.554	0.554	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.893	0.929	21.203	11.609	11.609	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.021	0.013	22.470	0.334	0.334	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.020	-0.007	16.796	-0.184	-0.184	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.848	-0.918	19.926	-11.155	-11.155	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.003	-0.007	16.127	-0.765	-0.765	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.038	0.016	19.627	0.556	0.556	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.773	-0.858	22.125	-10.444	-10.444	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.018	0.010	24.035	0.379	0.379	0.000	0.000	0.000	0.000
266	A	267	PHE	0	-0.015	-0.031	24.677	0.304	0.304	0.000	0.000	0.000	0.000
267	A	268	GLN	0	-0.031	-0.006	27.937	0.531	0.531	0.000	0.000	0.000	0.000
268	A	269	THR	0	0.004	-0.014	26.163	0.442	0.442	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.028	-0.007	28.789	0.268	0.268	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.923	0.972	30.472	8.779	8.779	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.788	0.888	29.256	10.008	10.008	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.977	0.983	34.179	7.385	7.385	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.085	0.031	33.130	-0.099	-0.099	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.014	-0.009	33.413	-0.208	-0.208	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.943	0.961	34.281	7.975	7.975	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.021	0.006	30.269	-0.074	-0.074	0.000	0.000	0.000	0.000
277	A	278	HIS	0	0.038	0.015	27.551	-0.467	-0.467	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.745	-0.821	25.346	-10.921	-10.921	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.918	-0.957	28.369	-8.932	-8.932	0.000	0.000	0.000	0.000
280	A	281	MET	0	-0.051	-0.022	26.584	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.021	-0.012	30.254	0.309	0.309	0.000	0.000	0.000	0.000
282	A	283	PRO	0	0.002	-0.012	31.015	-0.314	-0.314	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.016	0.014	30.877	0.175	0.175	0.000	0.000	0.000	0.000
284	A	285	PRO	0	-0.047	-0.017	30.959	0.008	0.008	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.896	-0.945	26.620	-10.429	-10.429	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.026	0.020	26.270	-0.528	-0.528	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.077	-0.044	26.374	0.311	0.311	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.029	0.022	26.306	-0.394	-0.394	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.855	0.919	23.162	12.629	12.629	0.000	0.000	0.000	0.000
290	A	291	SER	0	0.019	0.012	28.282	-0.140	-0.140	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.069	-0.057	28.680	0.233	0.233	0.000	0.000	0.000	0.000
292	A	293	ASN	0	-0.001	-0.024	21.068	-0.384	-0.384	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.905	0.944	24.278	9.334	9.334	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.012	-0.010	22.351	-0.100	-0.100	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.028	0.012	20.348	-0.518	-0.518	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.031	0.029	18.037	-0.776	-0.776	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.043	-0.019	14.150	-0.868	-0.868	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.776	-0.885	18.232	-11.704	-11.704	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.002	-0.006	19.751	-0.533	-0.533	0.000	0.000	0.000	0.000
300	A	301	GLY	0	-0.016	-0.017	17.418	0.009	0.009	0.000	0.000	0.000	0.000
301	A	302	MET	0	-0.046	-0.003	15.024	-1.232	-1.232	0.000	0.000	0.000	0.000
302	A	303	THR	0	0.033	-0.005	13.229	0.750	0.750	0.000	0.000	0.000	0.000
303	A	304	ASN	0	-0.034	-0.038	16.009	-0.140	-0.140	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.028	0.022	18.324	0.657	0.657	0.000	0.000	0.000	0.000
305	A	306	GLN	0	-0.040	-0.012	19.560	0.122	0.122	0.000	0.000	0.000	0.000
306	A	307	PRO	0	-0.035	-0.026	18.427	-0.676	-0.676	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.004	0.023	12.537	0.242	0.242	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.761	0.860	16.633	12.279	12.279	0.000	0.000	0.000	0.000
309	A	310	VAL	0	0.019	0.001	13.810	-0.045	-0.045	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.787	0.865	17.321	11.399	11.399	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.002	-0.008	17.992	-0.423	-0.423	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.014	0.016	20.091	0.417	0.417	0.000	0.000	0.000	0.000
313	A	314	MET	0	-0.010	0.004	22.588	-0.427	-0.427	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.864	0.941	24.060	11.399	11.399	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.069	0.027	26.713	-0.281	-0.281	0.000	0.000	0.000	0.000
316	A	317	ILE	0	-0.049	-0.032	23.928	-0.147	-0.147	0.000	0.000	0.000	0.000
317	A	318	SER	0	-0.104	-0.166	28.036	0.036	0.036	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.038	-0.017	30.485	0.112	0.112	0.000	0.000	0.000	0.000
319	A	320	VAL	0	0.054	0.033	33.436	0.102	0.102	0.000	0.000	0.000	0.000
320	A	321	PRO	0	0.006	-0.013	36.490	0.114	0.114	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.902	0.946	39.161	6.959	6.959	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.048	0.041	39.647	0.160	0.160	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.022	-0.007	35.061	0.008	0.008	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.031	0.017	39.142	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	326	THR	0	-0.056	-0.064	36.733	-0.204	-0.204	0.000	0.000	0.000	0.000
326	A	327	VAL	0	0.017	0.018	39.138	0.190	0.190	0.000	0.000	0.000	0.000
327	A	328	ASP	-1	-0.771	-0.851	39.592	-7.569	-7.569	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.011	-0.031	35.746	0.083	0.083	0.000	0.000	0.000	0.000
329	A	330	ALA	0	-0.013	0.002	40.202	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	331	THR	0	-0.103	-0.083	42.683	0.085	0.085	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.001	0.004	43.874	0.084	0.084	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.886	-0.906	44.868	-6.436	-6.436	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.956	-0.980	44.267	-6.760	-6.760	0.000	0.000	0.000	0.000
334	A	335	ALA	0	-0.031	-0.016	41.589	0.084	0.084	0.000	0.000	0.000	0.000
335	A	336	VAL	0	-0.014	-0.012	41.005	-0.042	-0.042	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.013	0.000	35.867	-0.046	-0.046	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.022	0.013	36.132	0.090	0.090	0.000	0.000	0.000	0.000
338	A	339	HIS	0	0.045	0.030	35.182	-0.380	-0.380	0.000	0.000	0.000	0.000
339	A	340	GLN	0	0.023	-0.007	31.723	-0.361	-0.361	0.000	0.000	0.000	0.000
340	A	341	ARG	0	-0.066	-0.037	29.726	-0.067	-0.067	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.029	-0.040	24.818	-0.215	-0.215	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.751	-0.874	22.216	-11.696	-11.696	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.024	0.011	19.191	-0.219	-0.219	0.000	0.000	0.000	0.000
344	A	345	CYS	-1	-0.687	-0.722	22.665	-10.120	-10.120	0.000	0.000	0.000	0.000
345	A	346	ALA	0	0.086	0.035	23.697	0.395	0.395	0.000	0.000	0.000	0.000
346	A	347	VAL	0	0.023	0.028	22.950	-0.531	-0.531	0.000	0.000	0.000	0.000
347	A	348	PRO	0	0.013	0.003	22.182	-0.481	-0.481	0.000	0.000	0.000	0.000
348	A	349	ALA	0	0.037	0.032	20.542	-0.328	-0.328	0.000	0.000	0.000	0.000
349	A	350	ALA	0	0.016	-0.002	18.595	-0.747	-0.747	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.030	0.013	17.288	-0.816	-0.816	0.000	0.000	0.000	0.000
351	A	352	VAL	0	0.030	0.023	15.168	-0.845	-0.845	0.000	0.000	0.000	0.000
352	A	353	VAL	0	-0.009	-0.013	13.578	-1.282	-1.282	0.000	0.000	0.000	0.000
353	A	354	VAL	0	0.006	-0.006	12.591	-1.472	-1.472	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.731	-0.809	12.281	-17.046	-17.046	0.000	0.000	0.000	0.000
355	A	356	THR	0	-0.030	-0.003	8.911	-1.696	-1.696	0.000	0.000	0.000	0.000
356	A	357	MET	0	-0.044	-0.005	7.863	-2.473	-2.473	0.000	0.000	0.000	0.000
357	A	358	VAL	0	0.019	0.006	7.792	-2.319	-2.319	0.000	0.000	0.000	0.000
358	A	359	ALA	0	0.026	0.007	7.198	-1.778	-1.778	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.006	-0.005	6.132	2.256	2.256	0.000	0.000	0.000	0.000
368	A	369	LYS	1	0.830	0.948	6.443	25.341	25.341	0.000	0.000	0.000	0.000
369	A	370	PHE	0	-0.005	-0.019	9.224	2.973	2.973	0.000	0.000	0.000	0.000
370	A	371	GLY	0	0.009	0.028	7.164	2.392	2.392	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.023	-0.001	8.222	0.905	0.905	0.000	0.000	0.000	0.000
372	A	373	ASP	-1	-0.874	-0.929	7.767	-35.686	-35.686	0.000	0.000	0.000	0.000
373	A	374	SER	0	-0.065	-0.045	9.506	0.693	0.693	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.035	0.021	10.058	-0.371	-0.371	0.000	0.000	0.000	0.000
375	A	376	ALA	0	0.043	0.014	10.845	0.454	0.454	0.000	0.000	0.000	0.000
376	A	377	GLU	-1	-0.920	-0.949	12.381	-21.498	-21.498	0.000	0.000	0.000	0.000
377	A	378	THR	0	0.038	0.008	8.459	0.528	0.528	0.000	0.000	0.000	0.000
378	A	379	GLN	0	-0.002	-0.020	11.454	1.178	1.178	0.000	0.000	0.000	0.000
379	A	380	ARG	1	0.859	0.936	14.139	19.514	19.514	0.000	0.000	0.000	0.000
380	A	381	ASN	0	-0.039	-0.023	12.164	2.529	2.529	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.025	-0.006	10.495	0.541	0.541	0.000	0.000	0.000	0.000
382	A	383	ALA	0	0.034	0.011	14.921	0.982	0.982	0.000	0.000	0.000	0.000
383	A	384	ALA	0	-0.065	-0.030	18.285	0.957	0.957	0.000	0.000	0.000	0.000
384	A	385	TYR	0	-0.035	-0.041	16.457	0.617	0.617	0.000	0.000	0.000	0.000
385	A	386	GLN	0	0.010	-0.015	16.598	0.781	0.781	0.000	0.000	0.000	0.000
386	A	387	ARG	1	0.945	0.988	19.965	14.192	14.192	0.000	0.000	0.000	0.000
387	A	388	SER	0	0.013	0.009	21.607	0.557	0.557	0.000	0.000	0.000	0.000
388	A	389	VAL	0	-0.070	-0.043	20.128	0.275	0.275	0.000	0.000	0.000	0.000
389	A	390	ALA	0	0.000	0.000	23.245	0.334	0.334	0.000	0.000	0.000	0.000
390	A	391	ASP	-1	-0.976	-0.975	25.737	-11.095	-11.095	0.000	0.000	0.000	0.000
391	A	392	ARG	0	-0.060	-0.017	24.889	1.811	1.811	0.000	0.000	0.000	0.000

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