FMO DATABASE

FMODB ID: YYL32

Calculation Name: 4JP0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JP0

Chain ID: A

ChEMBL ID:

UniProt ID: Q939S9

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	380
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5965654.417008
FMO2-HF: Nuclear repulsion	5813771.59173
FMO2-HF: Total energy	-151882.825278
FMO2-MP2: Total energy	-152328.174565

3D Structure

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.
-13.527	-4.34	10.681	-5.343	-14.526	-0.033

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 : 0 / q_Mulliken : -0.020 / q_NPA : -0.015

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	THR	0	0.018	0.020	3.365	-1.891	-0.192	0.037	-0.833	-0.902	0.001
4	A	5	ASN	0	0.009	0.009	5.843	0.313	0.313	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.813	0.908	5.418	-0.323	-0.323	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.005	0.018	7.616	-0.149	-0.149	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.025	-0.045	3.082	-0.851	0.735	0.277	-0.503	-1.360	-0.004
8	A	9	GLU	-1	-0.857	-0.930	7.498	-0.086	-0.086	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.025	-0.010	6.779	0.048	0.048	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.008	0.010	9.435	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.003	-0.010	10.454	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	HIS	0	-0.049	-0.033	12.050	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.021	0.003	13.673	0.015	0.015	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.005	-0.014	16.641	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.014	0.022	15.404	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.061	-0.023	16.397	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.025	-0.009	12.372	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.005	-0.003	11.692	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.011	0.010	13.795	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.013	-0.018	16.378	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.023	0.016	18.693	0.004	0.004	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.006	-0.009	20.400	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.061	-0.046	22.805	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.046	-0.022	24.503	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.809	-0.917	23.272	-0.163	-0.163	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.851	-0.915	22.045	-0.175	-0.175	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.029	-0.012	20.320	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.007	-0.006	20.001	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.004	0.013	14.304	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.048	-0.025	17.749	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.043	-0.022	14.576	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	33	MET	0	0.077	0.059	17.918	0.008	0.008	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.035	0.005	18.572	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.928	0.956	14.772	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.074	-0.049	19.705	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.908	-0.955	23.124	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.938	-0.971	25.059	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.869	-0.924	26.955	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.106	-0.053	19.713	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.919	-0.964	22.151	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.885	-0.918	23.942	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.021	-0.018	19.743	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.016	-0.006	14.671	0.021	0.021	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.008	-0.008	14.723	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.865	0.942	11.858	0.083	0.083	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.039	0.014	8.630	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.025	-0.013	8.615	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.009	0.003	2.513	-0.861	-0.117	1.027	-0.326	-1.445	-0.001
49	A	50	PHE	0	0.009	-0.010	6.582	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.014	0.010	7.076	-0.172	-0.172	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.052	-0.026	8.209	0.242	0.242	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.734	-0.871	10.112	-0.451	-0.451	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.964	-0.981	11.886	-0.422	-0.422	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.951	-0.966	7.572	-0.564	-0.564	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.039	-0.014	8.127	-0.156	-0.156	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.033	-0.034	2.186	-3.485	-1.415	2.776	-1.768	-3.078	-0.020
57	A	58	ILE	0	0.004	0.013	7.711	0.256	0.256	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.017	-0.007	6.857	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.007	0.005	9.328	0.112	0.112	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.003	-0.014	11.911	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.007	-0.024	12.713	0.020	0.020	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.038	-0.032	14.685	0.033	0.033	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.044	0.033	17.902	0.026	0.026	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.019	0.009	18.677	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.005	-0.003	20.231	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.057	0.003	16.926	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.766	0.885	17.121	0.142	0.142	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.008	-0.007	13.573	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.031	-0.021	9.393	0.029	0.029	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.001	0.001	13.862	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.027	0.018	15.349	0.028	0.028	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.010	-0.025	17.905	0.025	0.025	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.016	-0.015	21.659	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.781	-0.875	19.826	-0.161	-0.161	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.828	0.917	19.900	0.140	0.140	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.039	0.020	14.213	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.014	0.008	17.628	0.015	0.015	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.024	0.028	15.606	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.015	-0.019	18.057	0.029	0.029	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.007	-0.010	18.701	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.031	-0.034	15.360	0.016	0.016	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.007	-0.002	18.672	0.028	0.028	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.040	-0.016	17.972	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.016	-0.006	19.012	0.012	0.012	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.037	-0.017	19.565	0.028	0.028	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.014	-0.032	17.222	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.035	-0.013	15.941	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.021	-0.030	14.867	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.808	0.922	12.111	0.388	0.388	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.047	-0.038	8.184	0.108	0.108	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.035	0.020	6.721	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.010	-0.015	2.388	-0.455	-0.234	2.455	-0.534	-2.142	0.001
93	A	94	LYS	1	0.854	0.927	3.902	-0.432	-0.158	0.003	-0.078	-0.199	0.000
94	A	95	ALA	0	0.016	0.005	5.398	0.080	0.080	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.037	-0.037	6.567	0.087	0.087	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.004	0.006	9.748	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.056	-0.035	9.866	0.057	0.057	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.030	-0.011	7.487	0.057	0.057	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.008	0.004	2.752	-3.018	-0.510	1.929	-0.959	-3.479	-0.012
100	A	101	VAL	0	-0.003	0.001	6.113	0.080	0.080	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.023	0.002	5.814	-0.118	-0.118	0.000	0.000	0.000	0.000
102	A	103	GLN	0	0.023	0.013	7.832	0.139	0.139	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.036	0.023	9.879	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.729	-0.831	12.609	-0.390	-0.390	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.021	-0.010	14.374	0.019	0.019	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.009	0.011	15.178	0.035	0.035	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.743	0.879	15.357	0.166	0.166	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.006	-0.002	12.292	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.007	0.011	10.165	0.039	0.039	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.035	-0.024	12.867	0.023	0.023	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.010	0.007	15.503	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.016	-0.001	17.147	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.008	-0.009	20.898	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.043	0.016	23.378	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.017	-0.023	26.762	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.006	0.004	23.909	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.046	-0.016	21.202	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.087	0.050	21.015	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.074	-0.031	20.741	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.030	0.022	13.245	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.855	0.918	17.144	0.135	0.135	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.012	0.022	14.137	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.047	-0.036	16.858	0.023	0.023	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.798	-0.895	17.185	-0.168	-0.168	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.806	-0.888	13.255	-0.218	-0.218	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.038	-0.037	17.162	0.023	0.023	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.013	-0.021	17.447	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.002	-0.005	16.510	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	ASN	0	0.040	0.032	16.246	0.014	0.014	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.071	0.039	15.055	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.004	-0.017	14.547	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.024	-0.006	13.526	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.004	0.022	10.305	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.007	-0.011	7.269	0.026	0.026	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.020	0.011	6.960	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.043	0.020	2.510	-0.586	-0.501	2.177	-0.342	-1.921	0.002
137	A	138	THR	0	-0.010	-0.004	5.691	0.166	0.166	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.015	0.009	6.235	-0.101	-0.101	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.047	-0.021	7.730	0.037	0.037	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.006	-0.005	10.365	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.040	-0.026	10.081	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.003	0.013	11.581	0.042	0.042	0.000	0.000	0.000	0.000
143	A	144	GLN	0	0.000	-0.002	12.710	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.027	0.018	10.847	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.003	-0.002	15.051	0.041	0.041	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.024	-0.008	17.128	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.871	0.948	17.359	0.051	0.051	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.023	0.001	19.514	0.023	0.023	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.005	-0.014	22.670	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.034	-0.005	21.940	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.804	-0.892	25.288	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.018	-0.037	26.805	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.903	0.960	29.347	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.029	0.037	33.108	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.829	0.898	33.956	0.006	0.006	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.829	-0.920	37.848	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	TYR	0	0.001	0.017	41.283	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.011	0.007	43.100	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.839	0.913	44.666	0.008	0.008	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.037	-0.012	49.461	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.014	-0.014	53.018	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.043	-0.005	54.554	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.008	0.013	58.001	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.029	0.026	57.719	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.053	-0.024	54.849	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.013	-0.001	49.474	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.874	-0.917	46.495	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.006	-0.026	46.948	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.045	0.014	42.943	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.004	0.014	38.357	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.013	-0.007	37.357	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.014	-0.004	33.728	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.015	-0.007	31.850	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.016	0.009	24.857	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.009	0.005	27.141	0.008	0.008	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.047	0.030	23.574	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	TRP	0	0.011	-0.005	17.029	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.046	0.007	16.260	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.028	-0.003	14.175	0.014	0.014	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.042	0.020	15.180	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.040	0.021	12.183	0.038	0.038	0.000	0.000	0.000	0.000
182	A	183	CYS	0	-0.013	0.008	14.558	0.024	0.024	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.022	-0.010	13.178	0.039	0.039	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.024	0.003	13.472	0.035	0.035	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.052	-0.004	18.606	0.030	0.030	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.060	-0.034	21.164	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.686	-0.817	24.178	-0.119	-0.119	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.003	0.005	25.792	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.037	-0.008	28.136	0.013	0.013	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.046	-0.022	23.254	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.772	-0.852	24.064	-0.139	-0.139	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.961	0.965	19.462	0.232	0.232	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.040	0.008	19.668	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.009	-0.042	19.765	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.001	0.027	19.749	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.003	-0.005	13.002	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.872	0.934	15.910	0.109	0.109	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.116	-0.073	18.282	0.018	0.018	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.007	0.002	18.745	0.024	0.024	0.000	0.000	0.000	0.000
200	A	201	PRO	0	-0.001	0.003	13.316	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.021	-0.030	8.932	-0.063	-0.063	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.021	-0.034	15.748	0.041	0.041	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.006	0.003	18.632	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.002	0.008	20.483	0.008	0.008	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.793	0.885	21.828	0.068	0.068	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.903	0.954	24.624	0.059	0.059	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.053	-0.024	26.844	0.011	0.011	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.006	-0.020	29.996	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.051	-0.018	32.701	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	TRP	0	0.037	0.031	36.365	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	GLN	0	0.023	0.001	39.930	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.908	0.952	42.400	0.020	0.020	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.036	0.032	45.469	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.046	0.027	46.335	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.030	0.017	48.760	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.029	-0.031	49.344	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.082	-0.030	51.523	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.012	0.013	54.163	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.034	0.020	57.267	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.056	-0.020	58.719	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.874	0.907	62.812	0.012	0.012	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.001	-0.002	65.572	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	HIS	0	-0.019	0.008	67.026	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.741	-0.821	64.118	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.832	0.893	60.249	0.014	0.014	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.798	0.866	59.795	0.014	0.014	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.005	0.011	56.899	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.068	-0.043	50.679	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.015	0.003	51.859	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.014	-0.011	44.740	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.814	-0.901	46.573	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	233	TRP	0	-0.055	-0.040	39.283	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.060	0.046	39.202	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.023	-0.057	36.576	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.886	-0.936	39.082	-0.040	-0.040	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.059	-0.019	34.987	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.757	-0.850	36.957	-0.081	-0.081	0.000	0.000	0.000	0.000
238	A	239	GLN	0	0.034	0.018	32.744	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.803	0.888	32.247	0.081	0.081	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.081	-0.085	32.320	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.014	-0.012	31.603	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.021	0.016	26.834	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.001	0.018	27.295	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.021	-0.036	27.393	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.036	-0.016	24.779	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.010	-0.013	21.479	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.010	0.024	22.888	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.038	-0.017	23.034	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.005	-0.025	26.722	0.012	0.012	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.024	-0.010	28.501	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	252	ASN	0	0.052	0.015	31.526	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	ILE	0	-0.032	-0.022	34.119	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.777	-0.889	32.517	-0.070	-0.070	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.012	-0.005	33.533	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.008	0.025	29.504	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.100	-0.050	22.061	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.849	0.916	27.869	0.120	0.120	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.053	0.023	21.728	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.854	-0.912	25.897	-0.112	-0.112	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.015	0.005	25.726	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.044	-0.004	24.990	0.013	0.013	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.803	-0.878	28.122	-0.096	-0.096	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.031	-0.024	27.281	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.008	0.005	24.215	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.035	0.036	20.498	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.009	0.021	21.146	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	268	THR	0	0.024	-0.029	18.544	-0.024	-0.024	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.796	-0.877	18.923	-0.243	-0.243	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.794	-0.894	14.679	-0.448	-0.448	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.002	0.007	13.449	-0.066	-0.066	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.831	0.908	15.861	0.278	0.278	0.000	0.000	0.000	0.000
272	A	273	THR	0	0.004	-0.015	15.719	0.047	0.047	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.021	-0.014	13.486	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.063	-0.038	15.905	0.043	0.043	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.054	-0.030	19.399	0.025	0.025	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.911	-0.955	16.536	-0.084	-0.084	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.896	-0.941	14.694	-0.135	-0.135	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.069	-0.038	19.276	0.018	0.018	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.845	0.925	22.411	0.038	0.038	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.016	-0.008	24.013	0.009	0.009	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.870	-0.921	24.690	-0.069	-0.069	0.000	0.000	0.000	0.000
282	A	283	TYR	0	0.017	-0.006	20.642	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.046	-0.026	27.203	0.010	0.010	0.000	0.000	0.000	0.000
284	A	285	HIS	0	-0.060	-0.029	30.704	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.857	-0.922	33.169	-0.058	-0.058	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.052	-0.041	33.932	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.761	0.877	35.982	0.055	0.055	0.000	0.000	0.000	0.000
288	A	289	ILE	0	0.034	0.034	34.689	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.072	0.001	35.567	0.006	0.006	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.804	-0.902	37.312	-0.061	-0.061	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.795	0.893	40.437	0.039	0.039	0.000	0.000	0.000	0.000
292	A	293	TYR	0	-0.013	-0.006	39.926	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.042	-0.047	45.018	0.002	0.002	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.876	-0.907	46.155	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.036	-0.022	48.833	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	SER	0	0.029	0.010	51.028	0.000	0.000	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.844	-0.929	53.073	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.041	0.005	53.424	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.803	-0.914	56.950	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.000	0.003	59.590	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.014	0.027	61.689	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.069	-0.070	63.122	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.834	-0.929	66.100	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	305	GLN	0	0.032	0.032	65.820	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	SER	0	0.013	0.015	64.771	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	MET	0	-0.077	-0.032	57.989	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	ASN	0	0.018	0.016	57.733	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.037	0.000	53.990	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.045	-0.013	50.116	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.063	0.024	48.418	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	PHE	0	-0.056	-0.026	43.534	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.045	0.033	40.567	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	THR	0	0.004	-0.006	34.965	0.002	0.002	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.039	-0.014	35.723	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	316	THR	0	0.017	-0.001	30.317	0.003	0.003	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.039	-0.038	31.452	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	318	LEU	0	0.029	0.027	25.613	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.782	-0.854	26.932	-0.060	-0.060	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.018	0.018	21.463	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	321	TYR	0	-0.024	-0.052	23.717	0.016	0.016	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.824	0.888	22.034	0.097	0.097	0.000	0.000	0.000	0.000
322	A	323	TYR	0	-0.014	-0.022	19.711	0.018	0.018	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.054	0.035	20.547	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.010	0.018	22.523	0.010	0.010	0.000	0.000	0.000	0.000
325	A	326	SER	0	-0.085	-0.048	24.065	0.011	0.011	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.792	-0.891	24.566	-0.070	-0.070	0.000	0.000	0.000	0.000
327	A	328	ILE	0	-0.041	-0.021	25.625	0.007	0.007	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.831	0.914	26.663	0.055	0.055	0.000	0.000	0.000	0.000
329	A	330	ILE	0	-0.043	-0.020	24.521	0.005	0.005	0.000	0.000	0.000	0.000
330	A	331	MET	0	-0.030	0.016	26.963	0.005	0.005	0.000	0.000	0.000	0.000
331	A	332	GLN	0	0.000	-0.007	29.070	0.003	0.003	0.000	0.000	0.000	0.000
332	A	333	ILE	0	0.066	0.026	30.200	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	GLN	0	-0.045	-0.022	32.200	0.000	0.000	0.000	0.000	0.000	0.000
334	A	335	THR	0	0.021	0.016	32.912	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.033	-0.035	35.620	0.004	0.004	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.784	-0.895	35.736	-0.047	-0.047	0.000	0.000	0.000	0.000
337	A	338	ASN	0	0.011	0.002	38.244	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.830	-0.901	38.713	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.103	-0.056	36.756	0.004	0.004	0.000	0.000	0.000	0.000
340	A	341	TYR	0	0.014	0.014	39.993	0.003	0.003	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.039	-0.024	42.702	0.004	0.004	0.000	0.000	0.000	0.000
342	A	343	VAL	0	-0.009	-0.006	45.651	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	344	THR	0	-0.006	-0.001	49.204	0.002	0.002	0.000	0.000	0.000	0.000
344	A	345	SER	0	0.015	-0.003	51.340	0.000	0.000	0.000	0.000	0.000	0.000
345	A	346	TYR	0	-0.030	-0.016	55.113	0.001	0.001	0.000	0.000	0.000	0.000
346	A	347	PRO	0	0.077	0.025	57.835	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	348	ASN	0	0.039	0.032	52.229	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	HIS	1	0.882	0.919	56.649	0.009	0.009	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.044	0.032	49.357	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	GLN	0	0.013	0.002	53.216	0.000	0.000	0.000	0.000	0.000	0.000
351	A	352	ALA	0	0.040	0.016	54.201	0.001	0.001	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.010	-0.008	55.978	0.001	0.001	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.018	0.016	49.862	0.001	0.001	0.000	0.000	0.000	0.000
354	A	355	LEU	0	-0.011	0.006	54.068	0.001	0.001	0.000	0.000	0.000	0.000
355	A	356	LEU	0	0.012	-0.001	56.219	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.098	-0.046	53.722	0.001	0.001	0.000	0.000	0.000	0.000
357	A	358	ASN	0	-0.040	-0.027	53.224	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	HIS	1	0.851	0.942	55.914	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	360	SER	0	-0.023	-0.037	60.397	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	TYR	0	0.012	-0.033	63.351	0.000	0.000	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.739	-0.851	65.102	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.766	-0.843	61.969	0.004	0.004	0.000	0.000	0.000	0.000
363	A	364	VAL	0	-0.014	-0.003	59.769	0.000	0.000	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.880	-0.919	61.860	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.968	-0.976	64.016	0.002	0.002	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.048	-0.027	57.721	0.000	0.000	0.000	0.000	0.000	0.000
367	A	368	THR	0	-0.078	-0.066	58.121	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	369	ASN	0	-0.027	-0.010	60.609	0.000	0.000	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.037	-0.008	60.041	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	371	PRO	0	0.028	0.014	64.380	0.000	0.000	0.000	0.000	0.000	0.000
371	A	372	LYS	1	0.861	0.901	66.978	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.025	-0.018	67.896	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	THR	0	0.028	-0.010	64.271	0.000	0.000	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.002	0.015	61.908	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.028	-0.019	63.830	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	LYS	1	0.745	0.864	65.972	0.006	0.006	0.000	0.000	0.000	0.000
377	A	378	LEU	0	0.022	0.013	59.969	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	LYS	1	0.927	0.972	61.157	0.004	0.004	0.000	0.000	0.000	0.000
379	A	380	LYS	1	0.862	0.927	62.241	0.005	0.005	0.000	0.000	0.000	0.000
380	A	381	HIS	0	0.016	0.036	58.904	0.000	0.000	0.000	0.000	0.000	0.000

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