FMO DATABASE

FMODB ID: 14KYZ

Calculation Name: 2O3I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O3I

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NTB2

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	OptHSide
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	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5893273.349162
FMO2-HF: Nuclear repulsion	5753106.982332
FMO2-HF: Total energy	-140166.36683
FMO2-MP2: Total energy	-140573.229382

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-28.175	-27.845	23.985	-13.264	-11.05	-0.11

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.020

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	GLU	-1	-0.882	-0.965	3.819	0.573	2.725	-0.025	-1.290	-0.837	0.004
4	A	5	LEU	0	-0.042	-0.005	6.585	-0.306	-0.306	0.000	0.000	0.000	0.000
5	A	6	SER	0	-0.012	-0.034	9.780	0.104	0.104	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.071	0.018	13.271	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.030	-0.009	16.366	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.803	-0.861	12.679	0.119	0.119	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.011	-0.009	13.858	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.756	-0.832	16.128	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.019	-0.010	15.509	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.023	0.023	11.788	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.013	0.007	15.068	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.005	-0.007	18.133	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.023	0.006	16.902	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.024	-0.016	15.826	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.059	-0.014	17.436	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.003	0.006	20.523	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.027	-0.018	16.129	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.098	0.050	19.764	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.017	0.003	21.664	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.027	0.026	24.797	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.002	0.010	25.391	0.012	0.012	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.055	0.026	22.112	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.051	-0.029	21.978	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.017	0.002	24.024	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	28	MET	0	0.014	-0.011	22.427	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.029	-0.001	24.381	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.044	0.014	25.502	0.007	0.007	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.012	0.001	20.537	0.009	0.009	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.791	0.845	21.456	0.025	0.025	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.066	-0.026	23.482	0.011	0.011	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.004	0.006	20.923	0.010	0.010	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.016	-0.014	19.350	0.018	0.018	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.027	-0.003	20.370	0.018	0.018	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.067	-0.037	22.909	0.009	0.009	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.048	-0.017	14.149	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.985	0.983	19.230	-0.144	-0.144	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.847	0.923	18.288	-0.335	-0.335	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.074	-0.059	20.026	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.967	-0.968	22.731	0.149	0.149	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.012	0.000	20.972	0.014	0.014	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.092	0.042	17.715	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.040	0.037	17.230	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.035	-0.031	13.035	0.017	0.017	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.827	-0.919	15.483	0.257	0.257	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.864	0.949	10.220	-0.679	-0.679	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.017	-0.006	8.774	0.041	0.041	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.986	1.000	4.460	-2.532	-2.448	-0.001	-0.016	-0.067	0.000
50	A	51	VAL	0	0.009	0.005	3.957	-1.074	-0.249	-0.001	-0.439	-0.385	-0.001
51	A	52	VAL	0	0.009	0.009	1.806	-2.573	-9.029	16.504	-6.465	-3.583	-0.038
52	A	53	ASP	-1	-0.847	-0.926	3.129	-2.535	-1.625	0.229	-0.001	-1.137	-0.006
53	A	54	VAL	0	-0.004	-0.021	4.809	0.383	0.425	-0.001	-0.002	-0.039	0.000
54	A	55	ASP	-1	-0.900	-0.951	7.608	-0.906	-0.906	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.829	-0.907	2.013	-19.962	-17.189	7.280	-5.051	-5.002	-0.069
56	A	57	ALA	0	-0.048	-0.007	6.125	0.611	0.611	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.010	-0.025	8.090	0.079	0.079	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.982	-0.987	9.071	0.364	0.364	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.037	-0.033	11.846	0.078	0.078	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.766	-0.861	13.269	-0.146	-0.146	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.010	0.003	12.801	0.027	0.027	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.032	-0.017	14.531	0.009	0.009	0.000	0.000	0.000	0.000
63	A	64	MET	0	0.005	0.036	15.503	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.013	-0.020	15.705	0.031	0.031	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.012	-0.008	17.851	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.016	-0.034	20.317	0.017	0.017	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.031	-0.001	23.573	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.039	0.003	26.643	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.004	-0.004	29.993	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.062	0.012	29.616	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.919	-0.948	30.648	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.004	0.009	32.124	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.045	0.017	25.853	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.048	-0.027	27.838	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.051	-0.035	29.666	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.039	0.007	25.427	0.006	0.006	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.009	0.009	26.460	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	TRP	0	0.002	-0.017	23.017	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.042	0.031	19.584	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.009	0.005	22.267	0.013	0.013	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.062	0.056	24.539	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.015	-0.028	20.182	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.010	0.004	19.246	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.910	-0.957	20.981	0.072	0.072	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.017	-0.011	22.586	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.009	-0.010	18.061	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.010	-0.003	20.148	0.009	0.009	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.012	0.013	22.009	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.019	0.004	20.440	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.880	0.937	15.724	-0.221	-0.221	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.020	-0.007	20.823	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.816	0.878	24.429	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.046	0.027	18.723	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.802	-0.870	21.208	0.130	0.130	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.121	-0.068	23.707	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.060	-0.037	24.781	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.021	0.000	24.636	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.770	0.850	17.963	0.048	0.048	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.832	0.889	16.561	-0.143	-0.143	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.017	0.017	15.167	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.001	-0.021	11.499	0.057	0.057	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.005	0.015	7.145	0.020	0.020	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.010	0.009	10.895	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.028	0.002	11.016	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.039	0.032	12.910	0.055	0.055	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.020	-0.004	15.147	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.801	-0.916	17.924	-0.148	-0.148	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.068	-0.044	15.548	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.064	0.013	17.284	0.018	0.018	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.062	-0.018	18.074	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.007	0.007	19.018	0.010	0.010	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.022	0.022	17.657	0.014	0.014	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.065	0.015	12.321	0.016	0.016	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.014	0.032	13.688	0.032	0.032	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.039	0.010	15.711	0.039	0.039	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.014	0.011	12.908	0.032	0.032	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.012	-0.027	11.520	0.046	0.046	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.021	-0.008	12.504	0.080	0.080	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.009	0.001	15.585	0.036	0.036	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.003	0.001	10.591	0.023	0.023	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.006	0.005	12.748	0.079	0.079	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.826	0.913	13.651	-0.150	-0.150	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.044	-0.020	15.743	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.022	0.003	13.291	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.105	-0.038	11.497	0.045	0.045	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.024	-0.010	6.030	0.186	0.186	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.002	0.000	7.271	-0.186	-0.186	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.025	0.004	6.299	-0.189	-0.189	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.784	-0.864	5.095	-0.738	-0.738	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.009	-0.026	7.104	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.733	-0.823	10.641	-0.254	-0.254	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.044	0.031	14.283	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.007	-0.006	17.377	0.021	0.021	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.038	-0.009	16.159	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.796	0.900	17.158	0.157	0.157	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.050	0.042	20.064	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.067	-0.053	22.334	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.015	0.024	25.081	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.014	-0.019	27.653	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.007	-0.022	24.326	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.020	-0.010	25.245	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.066	-0.007	25.640	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.014	0.004	20.192	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.017	-0.059	18.109	0.009	0.009	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.044	-0.017	15.859	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.014	0.016	21.004	0.010	0.010	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.023	-0.002	23.525	0.009	0.009	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.053	-0.022	21.160	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.017	0.001	23.206	0.005	0.005	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.053	-0.018	20.156	0.009	0.009	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.004	-0.010	23.503	0.009	0.009	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.025	0.013	24.492	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.029	0.005	25.802	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.023	-0.044	26.456	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.022	0.017	25.473	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.026	-0.028	23.856	0.009	0.009	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.041	0.016	25.507	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.013	-0.010	26.043	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.031	0.009	28.042	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.754	-0.879	27.138	0.037	0.037	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.050	-0.019	29.521	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.079	0.026	30.260	0.006	0.006	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.086	-0.007	31.300	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	CYS	0	0.032	0.013	27.828	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.008	-0.004	30.145	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.791	-0.854	28.865	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.022	-0.012	29.935	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.070	0.020	30.169	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.002	-0.007	31.764	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.883	0.940	32.731	0.050	0.050	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.016	0.018	34.737	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.022	0.020	36.852	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.018	-0.033	39.327	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.014	-0.019	38.012	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.882	-0.923	40.811	-0.048	-0.048	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.026	-0.012	42.703	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.024	-0.020	40.114	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.781	0.845	36.140	0.073	0.073	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.950	1.008	34.001	0.074	0.074	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.829	-0.882	35.507	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.744	-0.880	29.982	-0.102	-0.102	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.067	-0.044	29.688	0.005	0.005	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.011	-0.012	27.601	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.022	0.010	29.465	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.006	-0.003	32.140	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.017	0.001	28.426	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.765	-0.867	28.894	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.021	-0.019	30.892	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.058	-0.022	33.847	0.005	0.005	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.013	-0.008	27.823	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.901	0.924	28.956	0.070	0.070	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.018	0.011	32.989	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.004	0.028	33.632	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.003	0.005	29.283	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.100	-0.061	33.714	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.008	0.004	36.808	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.019	-0.015	37.267	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.056	-0.025	36.539	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.039	-0.004	30.019	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.015	0.020	33.457	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.014	-0.021	34.466	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.028	-0.013	27.835	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.072	0.036	28.195	0.005	0.005	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.039	-0.006	24.164	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.007	-0.016	23.051	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.011	0.008	20.847	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.010	0.003	20.922	0.010	0.010	0.000	0.000	0.000	0.000
208	A	209	TRP	0	0.022	0.005	20.237	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.011	-0.002	19.175	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	211	MET	0	-0.055	0.002	16.275	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.013	0.007	16.535	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.056	-0.005	13.065	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.045	-0.010	14.616	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.009	0.012	17.500	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.051	0.022	11.179	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.047	0.021	13.797	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.011	-0.013	14.789	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.027	0.012	17.143	0.023	0.023	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.021	0.011	12.088	0.027	0.027	0.000	0.000	0.000	0.000
220	A	221	PRO	0	-0.006	-0.004	13.825	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.028	-0.011	14.679	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.816	0.900	9.493	0.810	0.810	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.063	0.042	7.855	0.077	0.077	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.093	-0.075	8.900	0.093	0.093	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.035	0.029	8.043	0.112	0.112	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.002	-0.040	6.587	0.179	0.179	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.836	0.926	8.663	0.432	0.432	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.015	-0.002	11.994	0.065	0.065	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.016	0.006	9.524	0.053	0.053	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.786	0.879	12.115	0.276	0.276	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.007	-0.005	13.680	0.031	0.031	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.054	0.021	16.141	0.023	0.023	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.862	0.907	11.095	0.036	0.036	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.012	0.023	17.487	0.015	0.015	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.031	-0.020	19.942	0.011	0.011	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.011	-0.009	19.506	0.006	0.006	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.865	-0.912	20.149	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.064	-0.027	23.110	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.811	0.876	19.832	0.046	0.046	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.008	0.007	22.670	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.817	0.893	25.827	0.026	0.026	0.000	0.000	0.000	0.000
242	A	243	THR	0	0.038	0.007	28.985	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.052	0.011	28.753	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.942	-0.969	28.703	-0.069	-0.069	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.011	0.007	27.185	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	MET	0	-0.008	-0.006	22.414	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.011	-0.005	23.915	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.776	-0.866	24.851	-0.099	-0.099	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.028	-0.014	17.226	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.012	0.002	19.549	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.869	0.945	20.102	0.094	0.094	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.815	0.883	20.992	0.087	0.087	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.891	-0.934	17.020	-0.164	-0.164	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.062	-0.032	13.961	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.929	-0.934	16.677	-0.254	-0.254	0.000	0.000	0.000	0.000
256	A	257	ILE	0	-0.023	-0.019	17.041	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.798	0.865	20.852	0.168	0.168	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.031	0.027	24.636	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.945	0.969	25.877	0.097	0.097	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.006	-0.005	29.604	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.047	-0.014	31.382	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.015	-0.017	33.910	0.004	0.004	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.015	0.031	34.896	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	PRO	0	0.000	-0.015	34.760	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.008	-0.018	36.386	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	THR	0	0.009	0.008	38.052	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.010	0.002	34.286	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.015	-0.009	38.897	0.003	0.003	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.003	0.003	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.022	-0.006	39.652	0.000	0.000	0.000	0.000	0.000	0.000
271	A	282	GLY	0	0.026	0.014	37.226	0.001	0.001	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.950	0.961	37.024	0.036	0.036	0.000	0.000	0.000	0.000
273	A	284	VAL	0	0.023	0.030	34.244	0.004	0.004	0.000	0.000	0.000	0.000
274	A	285	VAL	0	-0.026	-0.023	37.520	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	286	LEU	0	0.006	0.016	35.209	0.002	0.002	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.936	-0.975	39.724	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	288	ASP	-1	-0.872	-0.960	41.234	-0.042	-0.042	0.000	0.000	0.000	0.000
278	A	289	GLY	0	-0.016	-0.001	43.247	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	GLU	-1	-0.951	-0.969	47.031	-0.030	-0.030	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.916	0.928	42.338	0.047	0.047	0.000	0.000	0.000	0.000
281	A	292	ARG	1	0.933	0.985	42.952	0.042	0.042	0.000	0.000	0.000	0.000
282	A	293	CYS	0	-0.010	0.010	37.350	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	294	THR	0	-0.056	-0.038	38.921	0.004	0.004	0.000	0.000	0.000	0.000
284	A	295	VAL	0	0.053	0.032	32.208	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	296	LEU	0	-0.027	-0.017	35.459	0.004	0.004	0.000	0.000	0.000	0.000
286	A	297	TYR	0	-0.001	-0.009	31.856	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	298	GLN	0	-0.042	0.006	31.740	0.009	0.009	0.000	0.000	0.000	0.000
288	A	299	ASN	0	-0.022	-0.020	28.714	0.009	0.009	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.806	-0.914	25.682	-0.086	-0.086	0.000	0.000	0.000	0.000
290	A	301	SER	0	-0.035	-0.024	28.317	0.007	0.007	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.027	-0.018	29.039	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	303	LEU	0	0.017	0.008	31.384	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	304	ALA	0	0.029	0.020	33.622	0.003	0.003	0.000	0.000	0.000	0.000
294	A	305	TRP	0	0.009	0.000	35.491	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	306	ASP	-1	-0.771	-0.866	39.232	-0.049	-0.049	0.000	0.000	0.000	0.000
296	A	307	SER	0	-0.053	-0.046	41.423	0.001	0.001	0.000	0.000	0.000	0.000
297	A	308	ALA	0	-0.031	-0.008	44.893	0.001	0.001	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.056	-0.020	41.041	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	SER	0	0.008	-0.004	44.202	0.000	0.000	0.000	0.000	0.000	0.000
300	A	311	HIS	0	-0.019	0.007	39.329	0.002	0.002	0.000	0.000	0.000	0.000
301	A	312	PRO	0	-0.001	0.009	36.645	0.002	0.002	0.000	0.000	0.000	0.000
302	A	313	LEU	0	-0.052	-0.036	35.574	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.011	-0.005	31.094	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	315	THR	0	-0.052	-0.037	31.686	0.007	0.007	0.000	0.000	0.000	0.000
305	A	316	ALA	0	0.031	0.039	28.223	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	317	PRO	0	0.021	-0.001	25.206	0.006	0.006	0.000	0.000	0.000	0.000
307	A	318	ASP	-1	-0.764	-0.836	25.233	-0.150	-0.150	0.000	0.000	0.000	0.000
308	A	319	ALA	0	-0.020	-0.012	23.228	0.008	0.008	0.000	0.000	0.000	0.000
309	A	320	ILE	0	-0.014	-0.011	25.372	0.005	0.005	0.000	0.000	0.000	0.000
310	A	321	SER	0	-0.017	-0.035	23.868	0.002	0.002	0.000	0.000	0.000	0.000
311	A	322	TYR	0	-0.034	-0.027	27.098	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	PHE	0	-0.033	-0.007	25.726	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	324	VAL	0	-0.021	-0.001	29.048	0.003	0.003	0.000	0.000	0.000	0.000
314	A	325	GLU	-1	-0.796	-0.902	30.693	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	326	GLY	0	0.008	0.007	32.474	0.004	0.004	0.000	0.000	0.000	0.000
316	A	327	GLU	-1	-0.817	-0.903	31.608	-0.025	-0.025	0.000	0.000	0.000	0.000
317	A	328	GLY	0	0.020	0.009	29.983	0.002	0.002	0.000	0.000	0.000	0.000
318	A	329	GLN	0	-0.046	-0.037	24.522	0.003	0.003	0.000	0.000	0.000	0.000
319	A	330	HIS	1	0.906	0.965	25.680	0.047	0.047	0.000	0.000	0.000	0.000
320	A	331	VAL	0	-0.006	0.013	22.451	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	332	PHE	0	0.052	0.011	25.889	0.007	0.007	0.000	0.000	0.000	0.000
322	A	333	SER	0	0.032	-0.003	25.488	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	334	ASN	0	0.018	-0.028	27.235	0.009	0.009	0.000	0.000	0.000	0.000
324	A	335	GLY	0	-0.009	0.002	29.588	0.005	0.005	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.799	-0.889	26.636	-0.039	-0.039	0.000	0.000	0.000	0.000
326	A	337	LEU	0	-0.029	0.003	30.090	0.004	0.004	0.000	0.000	0.000	0.000
327	A	338	SER	0	-0.015	0.013	32.873	0.004	0.004	0.000	0.000	0.000	0.000
328	A	339	GLY	0	0.025	-0.014	34.847	0.001	0.001	0.000	0.000	0.000	0.000
329	A	340	ASN	0	-0.040	-0.030	37.356	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	341	ASP	-1	-0.842	-0.904	40.170	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	342	HIS	0	-0.066	-0.030	41.912	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	343	GLY	0	0.044	0.025	40.897	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	344	LEU	0	-0.034	-0.012	36.277	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	345	ASP	-1	-0.801	-0.913	33.935	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	346	PRO	0	-0.036	-0.046	35.984	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	347	SER	0	-0.031	0.018	33.540	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	348	VAL	0	-0.015	-0.012	32.921	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	349	ARG	1	0.848	0.935	35.513	0.022	0.022	0.000	0.000	0.000	0.000
339	A	350	GLY	0	0.024	0.018	39.308	0.002	0.002	0.000	0.000	0.000	0.000
340	A	351	ARG	1	0.727	0.865	31.327	0.032	0.032	0.000	0.000	0.000	0.000
341	A	352	LYS	1	0.843	0.940	37.085	0.038	0.038	0.000	0.000	0.000	0.000
342	A	353	ALA	0	0.011	0.006	33.574	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	354	ALA	0	-0.006	0.005	31.623	0.001	0.001	0.000	0.000	0.000	0.000
344	A	355	VAL	0	-0.001	0.002	31.073	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	356	ILE	0	-0.014	-0.020	26.206	0.000	0.000	0.000	0.000	0.000	0.000
346	A	357	ALA	0	0.024	0.024	27.818	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	358	LEU	0	-0.015	-0.022	21.203	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	359	PRO	0	-0.015	0.004	23.254	0.002	0.002	0.000	0.000	0.000	0.000
349	A	360	ALA	0	0.015	0.008	22.570	-0.016	-0.016	0.000	0.000	0.000	0.000
350	A	361	ALA	0	0.018	0.011	18.525	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	362	ALA	0	0.071	0.016	20.489	0.010	0.010	0.000	0.000	0.000	0.000
352	A	363	PRO	0	-0.019	-0.010	18.306	0.018	0.018	0.000	0.000	0.000	0.000
353	A	364	LEU	0	0.003	-0.004	20.659	0.014	0.014	0.000	0.000	0.000	0.000
354	A	365	SER	0	-0.065	-0.026	23.785	0.018	0.018	0.000	0.000	0.000	0.000
355	A	366	GLU	-1	-0.920	-0.969	26.199	-0.158	-0.158	0.000	0.000	0.000	0.000
356	A	367	GLY	0	0.018	0.013	27.096	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	368	LEU	0	0.002	-0.019	27.904	0.007	0.007	0.000	0.000	0.000	0.000
358	A	369	ILE	0	0.027	0.032	23.623	0.008	0.008	0.000	0.000	0.000	0.000
359	A	370	LEU	0	0.010	0.019	27.033	0.008	0.008	0.000	0.000	0.000	0.000
360	A	371	GLN	0	-0.038	-0.022	29.343	0.007	0.007	0.000	0.000	0.000	0.000
361	A	372	SER	0	0.032	0.009	28.840	0.007	0.007	0.000	0.000	0.000	0.000
362	A	373	PHE	0	0.042	-0.010	25.005	0.006	0.006	0.000	0.000	0.000	0.000
363	A	374	ALA	0	-0.036	-0.009	30.607	0.007	0.007	0.000	0.000	0.000	0.000
364	A	375	ASP	-1	-0.782	-0.885	34.042	-0.074	-0.074	0.000	0.000	0.000	0.000
365	A	376	GLU	-1	-0.861	-0.930	31.238	-0.074	-0.074	0.000	0.000	0.000	0.000
366	A	377	LEU	0	-0.027	-0.028	32.037	0.006	0.006	0.000	0.000	0.000	0.000
367	A	378	ALA	0	0.002	0.009	35.351	0.005	0.005	0.000	0.000	0.000	0.000
368	A	379	GLN	0	-0.074	-0.032	35.510	0.008	0.008	0.000	0.000	0.000	0.000
369	A	380	LEU	0	-0.069	-0.026	35.066	0.004	0.004	0.000	0.000	0.000	0.000
370	A	381	GLY	0	-0.040	-0.016	38.840	0.001	0.001	0.000	0.000	0.000	0.000
371	A	382	TYR	0	-0.063	-0.041	36.395	0.004	0.004	0.000	0.000	0.000	0.000
372	A	383	LEU	0	0.010	-0.004	38.645	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	384	GLY	0	-0.027	0.006	39.573	0.001	0.001	0.000	0.000	0.000	0.000
374	A	385	PRO	0	-0.010	-0.004	37.028	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	386	TYR	0	-0.002	-0.026	27.467	0.000	0.000	0.000	0.000	0.000	0.000
376	A	387	ALA	0	-0.030	-0.022	33.558	0.000	0.000	0.000	0.000	0.000	0.000
377	A	388	PRO	0	0.000	0.007	28.978	0.001	0.001	0.000	0.000	0.000	0.000
378	A	389	VAL	0	-0.043	-0.023	28.222	0.006	0.006	0.000	0.000	0.000	0.000
379	A	390	ASP	-1	-0.870	-0.907	26.982	-0.142	-0.142	0.000	0.000	0.000	0.000

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