FMO DATABASE

FMODB ID: QL2YY

Calculation Name: 4P0O-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4P0O

Chain ID: A

ChEMBL ID:

UniProt ID: Q7K8Y5

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	378
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6680910.196138
FMO2-HF: Nuclear repulsion	6531995.949722
FMO2-HF: Total energy	-148914.246416
FMO2-MP2: Total energy	-149351.472816

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:ALA)

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

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.
-62.245	-60.945	10.247	-5.95	-5.598	-0.074

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.888

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	HIS	0	0.012	0.005	3.581	3.173	4.727	-0.002	-0.657	-0.895	-0.002
4	A	7	GLN	0	0.129	0.052	1.792	-36.628	-37.247	10.251	-5.233	-4.400	-0.072
5	A	8	GLU	-1	-0.933	-0.949	4.295	-33.089	-32.783	-0.001	-0.058	-0.247	0.000
8	A	11	ARG	1	0.963	0.990	4.775	48.826	48.885	-0.001	-0.002	-0.056	0.000
6	A	9	PHE	0	0.043	0.019	5.632	6.650	6.650	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.016	0.015	7.667	4.278	4.278	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.778	0.875	9.013	31.995	31.995	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.036	0.023	11.731	2.476	2.476	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.006	0.012	12.844	2.164	2.164	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.024	-0.005	14.061	1.567	1.567	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.004	-0.002	15.738	1.490	1.490	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.012	-0.030	16.944	1.318	1.318	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.012	0.006	18.422	1.045	1.045	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.028	-0.013	19.280	1.161	1.161	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.010	0.005	21.770	0.827	0.827	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.023	-0.029	23.128	0.719	0.719	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.003	0.008	24.699	0.598	0.598	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.861	0.940	26.175	12.273	12.273	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.026	0.019	26.776	0.529	0.529	0.000	0.000	0.000	0.000
22	A	25	SER	0	0.000	0.011	29.067	0.368	0.368	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.031	-0.006	30.880	0.327	0.327	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.037	-0.017	32.312	0.027	0.027	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.823	0.910	33.235	9.531	9.531	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.056	0.041	34.388	-0.149	-0.149	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.013	0.002	35.772	0.198	0.198	0.000	0.000	0.000	0.000
28	A	31	GLU	0	-0.034	-0.023	34.488	0.288	0.288	0.000	0.000	0.000	0.000
29	A	32	ASN	0	0.043	0.012	32.627	-0.191	-0.191	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.039	0.004	27.636	0.041	0.041	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.122	-0.019	27.513	-0.314	-0.314	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.055	0.018	22.023	0.253	0.253	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.035	-0.022	20.066	-0.264	-0.264	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.014	0.014	18.001	0.328	0.328	0.000	0.000	0.000	0.000
35	A	38	PHE	0	0.087	0.031	13.694	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.042	-0.021	17.744	0.193	0.193	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.056	-0.002	20.941	0.371	0.371	0.000	0.000	0.000	0.000
38	A	41	GLN	0	0.002	-0.002	13.932	-0.186	-0.186	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.009	-0.007	17.619	-0.359	-0.359	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.077	-0.034	18.958	0.441	0.441	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.043	-0.001	21.310	0.402	0.402	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.008	0.008	17.802	0.274	0.274	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.048	-0.002	19.796	0.256	0.256	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.026	0.000	22.040	0.401	0.401	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.736	0.828	20.002	15.542	15.542	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.029	0.002	19.150	0.112	0.112	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.020	-0.007	22.879	0.293	0.293	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.027	0.003	24.944	0.486	0.486	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.927	-0.986	25.781	-10.929	-10.929	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.026	0.008	27.505	-0.166	-0.166	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.791	-0.878	26.658	-10.921	-10.921	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.001	-0.022	27.140	-0.307	-0.307	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.003	-0.010	23.543	-0.423	-0.423	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.006	-0.006	22.705	-0.738	-0.738	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.016	-0.020	22.657	-0.542	-0.542	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.017	-0.003	22.011	-0.434	-0.434	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.766	-0.860	18.320	-16.859	-16.859	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.032	-0.017	17.720	-0.994	-0.994	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.016	0.009	18.916	-0.518	-0.518	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.039	-0.031	17.934	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.010	0.029	15.170	-1.111	-1.111	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.029	-0.014	13.402	-2.380	-2.380	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.025	-0.027	9.713	0.297	0.297	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.013	-0.020	11.778	0.312	0.312	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.038	0.027	14.361	0.163	0.163	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.836	-0.912	16.304	-15.914	-15.914	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.018	-0.028	16.968	-0.866	-0.866	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.869	-0.929	17.358	-15.779	-15.779	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.018	0.027	12.905	-1.821	-1.821	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.030	0.003	12.967	-1.924	-1.924	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.007	-0.007	14.336	-0.860	-0.860	0.000	0.000	0.000	0.000
72	A	75	HIS	0	0.009	0.014	8.359	1.372	1.372	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.056	-0.050	9.768	-2.223	-2.223	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.015	-0.012	10.515	-1.597	-1.597	0.000	0.000	0.000	0.000
75	A	78	HIS	0	-0.035	0.007	13.145	-0.154	-0.154	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.021	-0.019	5.976	-1.405	-1.405	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.039	-0.010	9.019	-0.405	-0.405	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.032	-0.024	11.154	1.141	1.141	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.022	0.012	13.021	0.975	0.975	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.026	-0.008	10.581	0.749	0.749	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.025	-0.022	12.394	0.185	0.185	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.043	-0.017	15.655	0.692	0.692	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.936	-0.951	16.651	-14.700	-14.700	0.000	0.000	0.000	0.000
84	A	87	SER	0	0.041	0.016	17.348	-0.346	-0.346	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.013	-0.011	19.604	1.064	1.064	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.020	0.009	20.627	0.419	0.419	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.003	0.009	17.046	0.260	0.260	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.849	0.911	20.930	13.251	13.251	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.017	0.010	17.313	0.115	0.115	0.000	0.000	0.000	0.000
90	A	93	ALA	0	-0.020	-0.010	21.451	0.152	0.152	0.000	0.000	0.000	0.000
91	A	94	ASN	0	0.034	0.010	19.755	0.198	0.198	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.832	0.926	23.927	10.027	10.027	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.016	0.024	27.296	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.032	-0.025	29.304	0.235	0.235	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.034	0.005	32.577	-0.135	-0.135	0.000	0.000	0.000	0.000
96	A	99	MET	0	-0.002	0.031	35.027	0.154	0.154	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.812	-0.887	38.659	-7.727	-7.727	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.029	-0.015	40.901	0.129	0.129	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.104	-0.073	37.184	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.003	0.008	35.237	-0.293	-0.293	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.033	0.015	28.885	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.883	0.939	30.126	10.062	10.062	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.024	0.003	28.315	-0.106	-0.106	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.844	-0.934	22.589	-13.239	-13.239	0.000	0.000	0.000	0.000
105	A	108	PHE	0	-0.008	0.002	24.334	-0.515	-0.515	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.889	-0.955	24.957	-11.146	-11.146	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.034	-0.022	23.742	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.007	0.002	18.956	-0.587	-0.587	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.010	-0.003	20.459	-0.676	-0.676	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.022	-0.003	22.107	-0.429	-0.429	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.938	0.960	20.205	12.955	12.955	0.000	0.000	0.000	0.000
112	A	115	GLN	0	-0.009	0.011	15.539	-1.261	-1.261	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.017	-0.008	16.990	-0.776	-0.776	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.004	0.022	17.305	0.215	0.215	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.053	-0.025	20.904	0.422	0.422	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.014	-0.004	24.083	0.329	0.329	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.060	0.018	27.600	-0.149	-0.149	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.018	-0.008	30.511	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.031	-0.025	34.245	-0.161	-0.161	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.021	-0.028	36.869	0.047	0.047	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.694	-0.800	39.431	-7.074	-7.074	0.000	0.000	0.000	0.000
122	A	125	PHE	0	-0.016	-0.041	35.712	0.009	0.009	0.000	0.000	0.000	0.000
123	A	126	SER	0	-0.047	-0.041	41.901	0.112	0.112	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.868	0.933	45.208	6.894	6.894	0.000	0.000	0.000	0.000
125	A	128	ASN	0	0.051	0.026	42.615	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.015	-0.002	42.227	-0.194	-0.194	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.007	0.000	42.997	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.024	0.028	39.180	-0.167	-0.167	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.043	0.021	38.317	-0.245	-0.245	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.008	-0.001	38.132	-0.206	-0.206	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.074	-0.051	36.875	-0.104	-0.104	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.008	0.004	32.879	-0.245	-0.245	0.000	0.000	0.000	0.000
133	A	136	ASN	0	0.017	-0.004	34.013	-0.525	-0.525	0.000	0.000	0.000	0.000
134	A	137	ASN	0	0.040	0.018	35.249	-0.137	-0.137	0.000	0.000	0.000	0.000
135	A	138	TRP	0	-0.011	-0.012	26.610	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.035	0.007	30.114	-0.305	-0.305	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.777	-0.843	31.161	-8.672	-8.672	0.000	0.000	0.000	0.000
138	A	141	GLN	0	-0.029	-0.013	32.924	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.865	0.944	26.943	10.390	10.390	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.035	-0.029	27.700	-0.284	-0.284	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.015	-0.014	29.637	0.316	0.316	0.000	0.000	0.000	0.000
142	A	145	HIS	1	0.805	0.871	32.199	8.940	8.940	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.004	0.022	30.401	0.218	0.218	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.074	-0.022	29.229	0.046	0.046	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.908	0.949	32.674	8.298	8.298	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.912	-0.972	35.929	-8.258	-8.258	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.055	-0.004	29.818	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.016	-0.010	33.447	-0.126	-0.126	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.029	0.022	35.887	0.175	0.175	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.032	0.000	39.545	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.929	-0.963	41.878	-7.745	-7.745	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.015	-0.005	37.033	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.046	-0.006	36.752	-0.196	-0.196	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.025	-0.006	40.661	0.238	0.238	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.005	-0.031	42.445	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.863	-0.891	42.497	-7.204	-7.204	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.028	-0.022	38.178	-0.161	-0.161	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.790	0.866	36.243	7.957	7.957	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.002	-0.010	29.972	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.034	-0.006	31.200	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.028	0.027	25.407	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	165	VAL	0	-0.016	-0.023	27.409	0.127	0.127	0.000	0.000	0.000	0.000
163	A	166	ASN	0	0.041	0.046	20.824	-0.187	-0.187	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.038	-0.030	24.257	0.464	0.464	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.006	-0.002	19.596	-0.515	-0.515	0.000	0.000	0.000	0.000
166	A	169	HIS	0	-0.041	-0.032	23.491	0.226	0.226	0.000	0.000	0.000	0.000
167	A	170	PHE	0	0.020	0.012	20.439	-0.624	-0.624	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.895	0.931	23.886	10.811	10.811	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.047	0.036	24.253	-0.275	-0.275	0.000	0.000	0.000	0.000
170	A	173	THR	0	-0.023	-0.002	25.166	0.220	0.220	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.035	-0.038	24.728	-0.644	-0.644	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.037	-0.019	23.363	-0.169	-0.169	0.000	0.000	0.000	0.000
173	A	176	HIS	0	0.014	0.007	26.296	0.447	0.447	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.004	-0.004	29.298	0.186	0.186	0.000	0.000	0.000	0.000
175	A	178	PHE	0	0.017	0.012	30.289	0.193	0.193	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.011	0.002	34.609	0.114	0.114	0.000	0.000	0.000	0.000
177	A	180	LYS	1	0.996	0.980	38.019	8.392	8.392	0.000	0.000	0.000	0.000
178	A	181	HIS	0	0.002	0.009	40.139	0.043	0.043	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.046	-0.026	39.181	0.169	0.169	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.069	-0.047	38.676	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.850	0.936	40.744	7.548	7.548	0.000	0.000	0.000	0.000
182	A	185	PRO	0	0.036	0.012	42.283	-0.171	-0.171	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.844	-0.916	41.147	-7.509	-7.509	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.033	-0.029	42.245	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.042	-0.012	34.777	-0.172	-0.172	0.000	0.000	0.000	0.000
186	A	189	HIS	0	-0.011	-0.029	39.474	0.237	0.237	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.018	-0.009	38.937	-0.277	-0.277	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.796	-0.907	39.351	-7.610	-7.610	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.045	-0.020	41.565	0.004	0.004	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.950	-0.965	44.370	-6.630	-6.630	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.811	0.906	44.092	7.177	7.177	0.000	0.000	0.000	0.000
192	A	195	THR	0	-0.031	-0.026	43.494	-0.162	-0.162	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.021	0.025	41.478	0.119	0.119	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.026	0.008	43.304	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	198	VAL	0	0.096	0.061	38.539	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	199	PRO	0	0.008	-0.002	39.298	0.059	0.059	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.020	0.006	37.050	-0.405	-0.405	0.000	0.000	0.000	0.000
198	A	201	MET	0	-0.008	0.010	32.463	0.233	0.233	0.000	0.000	0.000	0.000
199	A	202	SER	0	-0.031	-0.024	36.265	-0.167	-0.167	0.000	0.000	0.000	0.000
200	A	203	LEU	0	0.019	0.006	30.932	0.091	0.091	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.891	0.944	34.113	8.142	8.142	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.833	-0.884	29.406	-10.101	-10.101	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.734	0.825	26.776	11.398	11.398	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.051	0.023	25.135	-0.171	-0.171	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.833	0.878	16.232	17.920	17.920	0.000	0.000	0.000	0.000
206	A	209	TYR	0	0.021	-0.004	22.660	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.032	0.022	21.084	-0.344	-0.344	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.865	-0.937	23.243	-10.894	-10.894	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.027	-0.015	21.322	-0.612	-0.612	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.091	0.049	25.236	0.159	0.159	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.005	-0.001	24.898	0.282	0.282	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.029	-0.031	22.244	0.095	0.095	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.897	-0.938	26.864	-9.546	-9.546	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.013	0.004	26.497	0.210	0.210	0.000	0.000	0.000	0.000
215	A	218	MET	0	-0.011	0.017	26.334	-0.092	-0.092	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.030	0.007	22.239	0.017	0.017	0.000	0.000	0.000	0.000
217	A	220	LEU	0	0.008	0.012	23.393	-0.149	-0.149	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.808	-0.872	17.353	-18.228	-18.228	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.045	-0.031	21.786	0.477	0.477	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.025	0.003	20.533	-0.388	-0.388	0.000	0.000	0.000	0.000
221	A	224	TYR	0	0.000	-0.016	20.620	0.658	0.658	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.838	0.904	21.503	10.772	10.772	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.864	-0.920	21.967	-12.327	-12.327	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.025	-0.015	18.190	-0.485	-0.485	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.782	-0.885	12.115	-22.890	-22.890	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.027	-0.019	14.624	-1.438	-1.438	0.000	0.000	0.000	0.000
227	A	230	SER	0	-0.048	-0.050	17.214	0.833	0.833	0.000	0.000	0.000	0.000
228	A	231	MET	0	-0.049	0.067	19.228	-0.097	-0.097	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.043	0.013	17.935	0.058	0.058	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.122	-0.021	21.497	0.171	0.171	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.018	0.007	22.013	-0.303	-0.303	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.003	-0.007	25.014	0.273	0.273	0.000	0.000	0.000	0.000
233	A	236	PRO	0	-0.012	0.007	28.805	-0.132	-0.132	0.000	0.000	0.000	0.000
234	A	237	ASN	0	0.009	-0.001	30.845	0.130	0.130	0.000	0.000	0.000	0.000
235	A	238	THR	0	0.004	0.007	33.201	0.312	0.312	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.902	0.946	35.097	7.915	7.915	0.000	0.000	0.000	0.000
237	A	240	THR	0	0.052	0.011	36.482	-0.151	-0.151	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.020	0.019	33.775	-0.039	-0.039	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.002	0.004	28.818	-0.282	-0.282	0.000	0.000	0.000	0.000
240	A	243	PRO	0	0.023	0.000	30.329	-0.377	-0.377	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.027	0.016	30.779	-0.233	-0.233	0.000	0.000	0.000	0.000
242	A	245	LEU	0	0.010	0.008	25.461	-0.324	-0.324	0.000	0.000	0.000	0.000
243	A	246	GLU	0	-0.020	-0.012	26.322	-0.516	-0.516	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.824	-0.895	25.804	-11.797	-11.797	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.845	0.917	25.687	10.700	10.700	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.003	-0.008	21.220	-0.564	-0.564	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.808	0.896	20.842	11.427	11.427	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.052	-0.014	21.390	-0.214	-0.214	0.000	0.000	0.000	0.000
249	A	252	THR	0	-0.025	-0.008	18.402	-0.535	-0.535	0.000	0.000	0.000	0.000
250	A	253	THR	0	0.003	-0.023	13.380	-0.977	-0.977	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.027	0.015	13.905	0.439	0.439	0.000	0.000	0.000	0.000
252	A	255	SER	0	0.045	0.018	9.883	0.176	0.176	0.000	0.000	0.000	0.000
253	A	256	GLN	0	0.012	0.031	12.295	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	257	ILE	0	0.006	0.020	15.009	0.868	0.868	0.000	0.000	0.000	0.000
255	A	258	THR	0	0.011	-0.016	13.590	0.446	0.446	0.000	0.000	0.000	0.000
256	A	259	GLN	0	-0.041	-0.028	11.224	-0.938	-0.938	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.046	-0.017	14.746	0.721	0.721	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.048	-0.002	17.215	0.970	0.970	0.000	0.000	0.000	0.000
259	A	262	TYR	0	0.002	-0.001	19.078	-0.547	-0.547	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.824	-0.888	21.847	-12.240	-12.240	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.021	-0.014	24.161	0.512	0.512	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.955	0.980	27.862	8.909	8.909	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.006	0.005	28.260	0.143	0.143	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.034	-0.023	31.517	0.213	0.213	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.023	0.025	29.271	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.837	0.913	33.082	8.295	8.295	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.051	0.015	29.659	-0.230	-0.230	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.028	0.014	33.283	0.154	0.154	0.000	0.000	0.000	0.000
269	A	272	ARG	1	0.879	0.934	33.793	7.853	7.853	0.000	0.000	0.000	0.000
270	A	273	PHE	0	-0.011	-0.004	29.125	0.206	0.206	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.868	0.918	33.501	8.532	8.532	0.000	0.000	0.000	0.000
272	A	275	ALA	0	-0.027	-0.010	31.238	0.145	0.145	0.000	0.000	0.000	0.000
273	A	276	GLU	-1	-0.914	-0.954	32.038	-9.226	-9.226	0.000	0.000	0.000	0.000
274	A	277	PHE	0	-0.030	-0.018	30.311	0.177	0.177	0.000	0.000	0.000	0.000
275	A	278	GLN	0	0.016	0.000	31.999	-0.168	-0.168	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.021	-0.004	30.240	0.184	0.184	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.662	-0.854	33.333	-9.684	-9.684	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.050	-0.006	27.710	-0.059	-0.059	0.000	0.000	0.000	0.000
279	A	282	SER	0	0.053	0.003	29.840	-0.395	-0.395	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.904	-0.920	31.580	-9.421	-9.421	0.000	0.000	0.000	0.000
281	A	284	VAL	0	0.011	-0.001	26.318	-0.077	-0.077	0.000	0.000	0.000	0.000
282	A	285	PHE	0	0.006	-0.005	24.172	-0.393	-0.393	0.000	0.000	0.000	0.000
283	A	286	GLN	0	-0.004	-0.008	27.741	0.004	0.004	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.817	0.892	29.686	9.623	9.623	0.000	0.000	0.000	0.000
285	A	288	LEU	0	-0.074	-0.039	23.097	-0.174	-0.174	0.000	0.000	0.000	0.000
286	A	289	GLY	0	-0.004	0.013	24.789	-0.483	-0.483	0.000	0.000	0.000	0.000
287	A	290	MET	0	-0.052	0.010	21.699	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	291	SER	0	0.046	0.000	27.219	0.167	0.167	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.808	0.880	30.459	10.178	10.178	0.000	0.000	0.000	0.000
290	A	293	MET	0	0.017	0.050	27.227	0.188	0.188	0.000	0.000	0.000	0.000
291	A	294	PHE	0	0.024	0.002	30.035	0.064	0.064	0.000	0.000	0.000	0.000
292	A	295	SER	0	-0.054	-0.027	34.114	0.386	0.386	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.821	-0.907	36.265	-8.163	-8.163	0.000	0.000	0.000	0.000
294	A	297	GLN	0	-0.043	-0.023	35.913	0.286	0.286	0.000	0.000	0.000	0.000
295	A	298	ALA	0	-0.031	0.009	32.497	-0.258	-0.258	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.806	-0.860	30.303	-10.060	-10.060	0.000	0.000	0.000	0.000
297	A	300	PHE	0	0.034	-0.014	27.596	-0.503	-0.503	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.074	0.056	30.936	0.083	0.083	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.860	0.948	25.061	12.422	12.422	0.000	0.000	0.000	0.000
300	A	303	MET	0	-0.039	0.015	27.871	-0.060	-0.060	0.000	0.000	0.000	0.000
301	A	304	LEU	0	0.004	0.000	30.259	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	305	GLN	0	-0.063	-0.052	33.686	0.188	0.188	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.041	-0.010	36.126	0.190	0.190	0.000	0.000	0.000	0.000
304	A	307	PRO	0	-0.014	-0.010	37.450	-0.207	-0.207	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.744	-0.829	39.259	-7.721	-7.721	0.000	0.000	0.000	0.000
306	A	309	PRO	0	-0.015	0.001	37.105	-0.262	-0.262	0.000	0.000	0.000	0.000
307	A	310	LEU	0	0.009	0.003	33.156	0.075	0.075	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.858	0.893	33.974	8.076	8.076	0.000	0.000	0.000	0.000
309	A	312	VAL	0	0.046	0.023	30.091	0.061	0.061	0.000	0.000	0.000	0.000
310	A	313	SER	0	-0.085	-0.044	33.276	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	314	ALA	0	0.073	0.040	34.950	0.104	0.104	0.000	0.000	0.000	0.000
312	A	315	ILE	0	-0.126	-0.005	29.493	-0.309	-0.309	0.000	0.000	0.000	0.000
313	A	316	ILE	0	0.051	0.014	31.622	0.009	0.009	0.000	0.000	0.000	0.000
314	A	317	HIS	1	0.874	0.941	24.756	12.008	12.008	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.836	0.921	29.497	9.256	9.256	0.000	0.000	0.000	0.000
316	A	319	ALA	0	-0.017	-0.022	27.839	-0.496	-0.496	0.000	0.000	0.000	0.000
317	A	320	PHE	0	0.070	0.035	28.773	0.338	0.338	0.000	0.000	0.000	0.000
318	A	321	ILE	0	-0.015	-0.016	26.572	-0.566	-0.566	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.835	-0.898	29.812	-8.683	-8.683	0.000	0.000	0.000	0.000
320	A	323	VAL	0	0.017	0.007	28.686	-0.384	-0.384	0.000	0.000	0.000	0.000
321	A	324	ASN	0	0.029	-0.007	31.167	0.239	0.239	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.712	-0.852	32.051	-8.849	-8.849	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.967	-0.964	31.572	-9.585	-9.585	0.000	0.000	0.000	0.000
324	A	327	GLY	0	0.071	0.009	28.596	-0.334	-0.334	0.000	0.000	0.000	0.000
325	A	328	THR	0	-0.055	-0.011	25.959	-0.044	-0.044	0.000	0.000	0.000	0.000
326	A	329	GLU	-1	-0.790	-0.861	27.363	-10.368	-10.368	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.003	-0.001	25.126	0.225	0.225	0.000	0.000	0.000	0.000
328	A	331	ALA	0	-0.001	-0.002	26.023	-0.247	-0.247	0.000	0.000	0.000	0.000
329	A	332	ALA	0	0.021	-0.018	24.856	0.089	0.089	0.000	0.000	0.000	0.000
330	A	333	ALA	0	0.013	0.017	26.218	-0.129	-0.129	0.000	0.000	0.000	0.000
331	A	334	THR	0	-0.020	-0.015	24.346	0.207	0.207	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.035	0.027	26.938	-0.216	-0.216	0.000	0.000	0.000	0.000
333	A	336	MET	0	-0.081	-0.010	25.274	0.066	0.066	0.000	0.000	0.000	0.000
334	A	337	ALA	0	0.012	-0.022	29.689	-0.085	-0.085	0.000	0.000	0.000	0.000
335	A	338	VAL	0	0.094	0.037	30.426	0.230	0.230	0.000	0.000	0.000	0.000
336	A	339	ARG	0	-0.124	0.017	32.017	0.548	0.548	0.000	0.000	0.000	0.000
337	A	340	ARG	0	0.149	-0.061	25.397	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	341	LYS	0	-0.043	0.036	27.242	0.075	0.075	0.000	0.000	0.000	0.000
339	A	342	ARG	0	0.029	-0.025	22.782	-0.409	-0.409	0.000	0.000	0.000	0.000
340	A	343	ALA	0	0.027	-0.031	25.542	0.083	0.083	0.000	0.000	0.000	0.000
341	A	344	ILE	0	-0.017	-0.041	24.930	-0.226	-0.226	0.000	0.000	0.000	0.000
342	A	345	MET	0	-0.034	0.062	23.573	0.485	0.485	0.000	0.000	0.000	0.000
343	A	346	SER	0	0.012	0.027	23.219	-0.688	-0.688	0.000	0.000	0.000	0.000
344	A	347	PRO	0	0.001	-0.023	23.031	-0.204	-0.204	0.000	0.000	0.000	0.000
345	A	348	GLU	0	0.024	-0.029	22.618	-0.529	-0.529	0.000	0.000	0.000	0.000
346	A	349	GLU	0	0.059	0.000	23.477	0.532	0.532	0.000	0.000	0.000	0.000
347	A	350	PRO	0	0.026	-0.002	24.728	-0.346	-0.346	0.000	0.000	0.000	0.000
348	A	351	ILE	0	0.060	0.022	25.271	-0.315	-0.315	0.000	0.000	0.000	0.000
349	A	352	GLU	-1	-1.030	-1.006	28.582	-8.581	-8.581	0.000	0.000	0.000	0.000
350	A	353	PHE	0	-0.012	0.026	27.562	0.087	0.087	0.000	0.000	0.000	0.000
351	A	354	PHE	0	0.010	-0.001	32.709	-0.052	-0.052	0.000	0.000	0.000	0.000
352	A	355	ALA	0	0.020	0.019	31.598	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	356	ASP	-1	-0.854	-0.934	33.316	-8.488	-8.488	0.000	0.000	0.000	0.000
354	A	357	HIS	1	0.828	0.900	33.576	9.607	9.607	0.000	0.000	0.000	0.000
355	A	358	PRO	0	-0.019	0.006	33.677	-0.320	-0.320	0.000	0.000	0.000	0.000
356	A	359	PHE	0	-0.024	-0.007	28.809	-0.149	-0.149	0.000	0.000	0.000	0.000
357	A	360	THR	0	-0.041	-0.034	24.424	-0.076	-0.076	0.000	0.000	0.000	0.000
358	A	361	TYR	0	-0.011	0.012	23.668	-0.019	-0.019	0.000	0.000	0.000	0.000
359	A	362	VAL	0	0.029	0.016	17.349	-0.215	-0.215	0.000	0.000	0.000	0.000
360	A	363	LEU	0	0.023	0.027	18.861	-0.031	-0.031	0.000	0.000	0.000	0.000
361	A	364	VAL	0	-0.021	-0.012	14.430	-0.716	-0.716	0.000	0.000	0.000	0.000
362	A	365	HIS	1	0.855	0.924	10.049	26.033	26.033	0.000	0.000	0.000	0.000
363	A	366	GLN	0	-0.041	-0.035	7.719	-4.954	-4.954	0.000	0.000	0.000	0.000
364	A	367	LYS	0	-0.006	0.025	10.558	-1.283	-1.283	0.000	0.000	0.000	0.000
365	A	368	ASP	-1	-0.811	-0.889	7.209	-37.295	-37.295	0.000	0.000	0.000	0.000
366	A	369	LEU	0	-0.004	0.005	9.465	0.646	0.646	0.000	0.000	0.000	0.000
367	A	370	PRO	0	-0.006	0.011	11.753	1.433	1.433	0.000	0.000	0.000	0.000
368	A	371	LEU	0	0.027	0.003	15.004	0.119	0.119	0.000	0.000	0.000	0.000
369	A	372	PHE	0	-0.047	-0.046	17.580	0.938	0.938	0.000	0.000	0.000	0.000
370	A	373	TRP	0	0.059	0.020	17.255	-0.917	-0.917	0.000	0.000	0.000	0.000
371	A	374	GLY	0	-0.013	-0.015	21.900	0.305	0.305	0.000	0.000	0.000	0.000
372	A	375	SER	0	-0.006	-0.008	25.674	-0.104	-0.104	0.000	0.000	0.000	0.000
373	A	376	VAL	0	-0.017	0.014	28.791	0.183	0.183	0.000	0.000	0.000	0.000
374	A	377	VAL	0	0.005	-0.017	32.080	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	378	ARG	1	0.938	0.959	34.788	8.510	8.510	0.000	0.000	0.000	0.000
376	A	379	LEU	0	-0.038	-0.020	35.433	-0.282	-0.282	0.000	0.000	0.000	0.000
377	A	380	GLU	-1	-0.917	-0.959	39.043	-7.240	-7.240	0.000	0.000	0.000	0.000
378	A	381	GLU	-2	-1.846	-1.915	42.081	-14.527	-14.527	0.000	0.000	0.000	0.000

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