FMO DATABASE

FMODB ID: 98QV2

Calculation Name: 5F64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F64

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACZ7

Base Structure: X-ray

Registration Date: 2023-09-23

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2293051.14478
FMO2-HF: Nuclear repulsion	2212816.572596
FMO2-HF: Total energy	-80234.572184
FMO2-MP2: Total energy	-80466.217791

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-0.469	1.247	-0.029	-0.813	-0.873	0

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.027

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].
3	A	2	ASN	0	0.030	0.014	3.822	-0.267	1.388	-0.028	-0.810	-0.817
4	A	3	ALA	0	-0.001	-0.007	7.031	0.094	0.094	0.000	0.000	0.000
5	A	4	ILE	0	-0.026	-0.008	10.762	0.021	0.021	0.000	0.000	0.000
6	A	5	ILE	0	-0.018	-0.003	14.350	0.022	0.022	0.000	0.000	0.000
7	A	6	ILE	0	-0.026	-0.022	16.881	-0.004	-0.004	0.000	0.000	0.000
8	A	7	ASP	-1	-0.776	-0.902	20.477	0.015	0.015	0.000	0.000	0.000
9	A	8	ASP	-1	-0.869	-0.936	23.058	-0.022	-0.022	0.000	0.000	0.000
10	A	9	HIS	0	0.009	0.016	25.609	0.006	0.006	0.000	0.000	0.000
11	A	10	PRO	0	0.025	0.001	24.800	0.004	0.004	0.000	0.000	0.000
12	A	11	LEU	0	-0.011	-0.007	24.487	0.005	0.005	0.000	0.000	0.000
13	A	12	ALA	0	-0.001	0.003	23.253	0.011	0.011	0.000	0.000	0.000
14	A	13	ILE	0	0.029	0.026	19.767	0.011	0.011	0.000	0.000	0.000
15	A	14	ALA	0	-0.028	-0.004	19.377	0.010	0.010	0.000	0.000	0.000
16	A	15	ALA	0	-0.003	-0.017	19.243	0.017	0.017	0.000	0.000	0.000
17	A	16	ILE	0	0.038	0.013	15.794	0.031	0.031	0.000	0.000	0.000
18	A	17	ARG	1	0.845	0.890	15.008	0.012	0.012	0.000	0.000	0.000
19	A	18	ASN	0	-0.026	-0.008	14.282	0.056	0.056	0.000	0.000	0.000
20	A	19	LEU	0	-0.034	-0.021	14.524	0.044	0.044	0.000	0.000	0.000
21	A	20	LEU	0	0.029	0.008	10.862	0.079	0.079	0.000	0.000	0.000
22	A	21	ILE	0	0.029	0.021	10.191	0.116	0.116	0.000	0.000	0.000
23	A	22	LYS	1	0.865	0.929	10.534	-0.185	-0.185	0.000	0.000	0.000
24	A	23	ASN	0	-0.130	-0.080	10.232	0.045	0.045	0.000	0.000	0.000
25	A	24	ASP	-1	-0.916	-0.952	5.637	1.992	1.992	0.000	0.000	0.000
26	A	25	ILE	0	-0.051	-0.008	5.198	0.228	0.289	-0.001	-0.003	-0.056
27	A	26	GLU	-1	-0.941	-0.967	6.135	-0.714	-0.714	0.000	0.000	0.000
28	A	27	ILE	0	-0.036	-0.036	7.815	-0.093	-0.093	0.000	0.000	0.000
29	A	28	LEU	0	0.002	0.016	8.435	0.044	0.044	0.000	0.000	0.000
30	A	29	ALA	0	-0.047	-0.034	12.040	0.041	0.041	0.000	0.000	0.000
31	A	30	GLU	-1	-0.774	-0.845	15.706	-0.014	-0.014	0.000	0.000	0.000
32	A	31	LEU	0	-0.045	-0.025	18.380	-0.006	-0.006	0.000	0.000	0.000
33	A	32	THR	0	0.053	0.012	21.484	0.009	0.009	0.000	0.000	0.000
34	A	33	GLU	-1	-0.858	-0.896	24.771	-0.075	-0.075	0.000	0.000	0.000
35	A	34	GLY	0	0.061	0.030	24.754	-0.009	-0.009	0.000	0.000	0.000
36	A	35	GLY	0	-0.054	-0.033	26.009	-0.006	-0.006	0.000	0.000	0.000
37	A	36	SER	0	-0.073	-0.062	23.815	-0.009	-0.009	0.000	0.000	0.000
38	A	37	ALA	0	0.010	0.008	21.578	-0.016	-0.016	0.000	0.000	0.000
39	A	38	VAL	0	0.017	-0.006	20.553	-0.019	-0.019	0.000	0.000	0.000
40	A	39	GLN	0	0.016	0.011	20.690	-0.009	-0.009	0.000	0.000	0.000
41	A	40	ARG	1	0.980	0.993	17.885	0.136	0.136	0.000	0.000	0.000
42	A	41	VAL	0	0.060	0.039	15.805	-0.032	-0.032	0.000	0.000	0.000
43	A	42	GLU	-1	-0.762	-0.832	15.678	-0.220	-0.220	0.000	0.000	0.000
44	A	43	THR	0	-0.099	-0.060	17.076	-0.013	-0.013	0.000	0.000	0.000
45	A	44	LEU	0	-0.039	-0.032	13.055	-0.005	-0.005	0.000	0.000	0.000
46	A	45	LYS	1	0.823	0.925	11.680	0.289	0.289	0.000	0.000	0.000
47	A	46	PRO	0	0.050	0.046	9.600	-0.109	-0.109	0.000	0.000	0.000
48	A	47	ASP	-1	-0.795	-0.891	6.076	-2.129	-2.129	0.000	0.000	0.000
49	A	48	ILE	0	-0.030	-0.021	8.721	0.212	0.212	0.000	0.000	0.000
50	A	49	VAL	0	-0.012	-0.003	11.663	-0.007	-0.007	0.000	0.000	0.000
51	A	50	ILE	0	0.000	-0.001	13.805	0.036	0.036	0.000	0.000	0.000
52	A	51	ILE	0	-0.010	-0.002	17.224	-0.003	-0.003	0.000	0.000	0.000
53	A	52	ASP	-1	-0.760	-0.876	20.889	0.009	0.009	0.000	0.000	0.000
54	A	53	VAL	0	-0.045	-0.040	23.982	-0.010	-0.010	0.000	0.000	0.000
55	A	54	ASP	-1	-0.884	-0.928	26.870	-0.014	-0.014	0.000	0.000	0.000
56	A	55	ILE	0	-0.019	0.016	24.506	0.001	0.001	0.000	0.000	0.000
57	A	56	PRO	0	0.024	0.009	27.637	-0.002	-0.002	0.000	0.000	0.000
58	A	57	GLY	0	-0.008	-0.004	29.219	-0.007	-0.007	0.000	0.000	0.000
59	A	58	VAL	0	-0.062	-0.027	27.897	0.002	0.002	0.000	0.000	0.000
60	A	59	ASN	0	0.091	0.031	28.048	-0.003	-0.003	0.000	0.000	0.000
61	A	60	GLY	0	0.117	0.061	25.417	-0.008	-0.008	0.000	0.000	0.000
62	A	61	ILE	0	0.032	0.005	25.053	-0.009	-0.009	0.000	0.000	0.000
63	A	62	GLN	0	-0.078	-0.026	27.114	0.001	0.001	0.000	0.000	0.000
64	A	63	VAL	0	0.034	0.018	22.365	-0.008	-0.008	0.000	0.000	0.000
65	A	64	LEU	0	-0.018	0.018	21.691	-0.012	-0.012	0.000	0.000	0.000
66	A	65	GLU	-1	-0.768	-0.868	23.701	-0.070	-0.070	0.000	0.000	0.000
67	A	66	THR	0	-0.102	-0.061	25.628	-0.003	-0.003	0.000	0.000	0.000
68	A	67	LEU	0	0.044	0.016	19.270	-0.005	-0.005	0.000	0.000	0.000
69	A	68	ARG	1	0.767	0.898	17.204	0.152	0.152	0.000	0.000	0.000
70	A	69	LYS	1	0.967	0.990	23.173	0.084	0.084	0.000	0.000	0.000
71	A	70	ARG	1	0.671	0.784	23.608	0.147	0.147	0.000	0.000	0.000
72	A	71	GLN	0	-0.043	-0.025	21.806	-0.015	-0.015	0.000	0.000	0.000
73	A	72	TYR	0	0.012	0.006	13.215	0.016	0.016	0.000	0.000	0.000
74	A	73	SER	0	-0.009	-0.020	15.581	0.016	0.016	0.000	0.000	0.000
75	A	74	GLY	0	0.040	0.031	13.071	-0.018	-0.018	0.000	0.000	0.000
76	A	75	ILE	0	0.002	0.001	10.143	0.089	0.089	0.000	0.000	0.000
77	A	76	ILE	0	-0.020	-0.008	14.001	-0.012	-0.012	0.000	0.000	0.000
78	A	77	ILE	0	-0.024	-0.015	14.829	0.026	0.026	0.000	0.000	0.000
79	A	78	ILE	0	0.003	0.006	18.405	-0.003	-0.003	0.000	0.000	0.000
80	A	79	VAL	0	-0.004	-0.009	20.203	0.018	0.018	0.000	0.000	0.000
81	A	80	SER	0	0.024	-0.017	23.112	-0.010	-0.010	0.000	0.000	0.000
82	A	81	ALA	0	0.031	0.024	26.531	0.010	0.010	0.000	0.000	0.000
83	A	82	LYS	1	0.880	0.946	28.504	0.001	0.001	0.000	0.000	0.000
84	A	83	ASN	0	0.023	0.020	29.638	-0.001	-0.001	0.000	0.000	0.000
85	A	84	ASP	-1	-0.762	-0.865	30.012	0.006	0.006	0.000	0.000	0.000
86	A	85	HIS	0	0.009	-0.005	30.640	0.001	0.001	0.000	0.000	0.000
87	A	86	PHE	0	0.007	-0.013	30.840	0.000	0.000	0.000	0.000	0.000
88	A	87	TYR	0	0.009	0.011	29.916	-0.005	-0.005	0.000	0.000	0.000
89	A	88	GLY	0	0.066	0.032	27.107	-0.006	-0.006	0.000	0.000	0.000
90	A	89	LYS	1	0.841	0.914	27.221	0.011	0.011	0.000	0.000	0.000
91	A	90	HIS	0	-0.008	0.006	28.919	-0.007	-0.007	0.000	0.000	0.000
92	A	91	CYS	0	-0.031	-0.010	24.711	-0.007	-0.007	0.000	0.000	0.000
93	A	92	ALA	0	0.001	0.001	24.469	-0.009	-0.009	0.000	0.000	0.000
94	A	93	ASP	-1	-0.855	-0.913	25.552	-0.029	-0.029	0.000	0.000	0.000
95	A	94	ALA	0	-0.044	-0.020	26.757	-0.005	-0.005	0.000	0.000	0.000
96	A	95	GLY	0	0.036	0.020	23.435	-0.011	-0.011	0.000	0.000	0.000
97	A	96	ALA	0	-0.023	-0.007	20.594	-0.017	-0.017	0.000	0.000	0.000
98	A	97	ASN	0	0.039	0.012	16.113	-0.014	-0.014	0.000	0.000	0.000
99	A	98	GLY	0	0.050	0.010	18.741	0.024	0.024	0.000	0.000	0.000
100	A	99	PHE	0	-0.060	-0.023	20.280	-0.014	-0.014	0.000	0.000	0.000
101	A	100	VAL	0	0.019	-0.001	19.969	0.011	0.011	0.000	0.000	0.000
102	A	101	SER	0	-0.017	-0.017	23.185	-0.006	-0.006	0.000	0.000	0.000
103	A	102	LYS	1	0.809	0.861	22.600	-0.005	-0.005	0.000	0.000	0.000
104	A	103	LYS	1	0.856	0.952	24.921	-0.029	-0.029	0.000	0.000	0.000
105	A	104	GLU	-1	-0.900	-0.960	26.191	0.065	0.065	0.000	0.000	0.000
106	A	105	GLY	0	-0.005	0.013	24.192	0.011	0.011	0.000	0.000	0.000
107	A	106	MET	0	0.001	-0.021	18.686	-0.006	-0.006	0.000	0.000	0.000
108	A	107	ASN	0	0.013	0.002	18.780	0.003	0.003	0.000	0.000	0.000
109	A	108	ASN	0	0.060	0.038	18.974	0.023	0.023	0.000	0.000	0.000
110	A	109	ILE	0	-0.007	0.001	15.767	-0.011	-0.011	0.000	0.000	0.000
111	A	110	ILE	0	0.046	0.021	11.376	-0.025	-0.025	0.000	0.000	0.000
112	A	111	ALA	0	0.001	0.018	14.104	0.041	0.041	0.000	0.000	0.000
113	A	112	ALA	0	0.008	-0.001	16.130	-0.005	-0.005	0.000	0.000	0.000
114	A	113	ILE	0	0.019	0.012	10.555	-0.034	-0.034	0.000	0.000	0.000
115	A	114	GLU	-1	-0.839	-0.914	10.388	0.884	0.884	0.000	0.000	0.000
116	A	115	ALA	0	-0.017	0.001	12.541	-0.024	-0.024	0.000	0.000	0.000
117	A	116	ALA	0	0.018	0.008	13.042	-0.027	-0.027	0.000	0.000	0.000
118	A	117	LYS	1	0.806	0.898	6.990	-1.243	-1.243	0.000	0.000	0.000
119	A	118	ASN	0	-0.097	-0.047	10.649	-0.031	-0.031	0.000	0.000	0.000
120	A	119	GLY	0	-0.006	0.005	13.225	-0.023	-0.023	0.000	0.000	0.000
121	A	120	TYR	0	-0.058	-0.028	15.421	-0.013	-0.013	0.000	0.000	0.000
122	A	121	CYS	0	-0.032	-0.012	16.798	-0.003	-0.003	0.000	0.000	0.000
123	A	122	TYR	0	-0.032	-0.028	18.936	0.016	0.016	0.000	0.000	0.000
124	A	123	PHE	0	0.020	0.008	20.849	-0.007	-0.007	0.000	0.000	0.000
125	A	124	PRO	0	-0.007	0.004	24.283	0.007	0.007	0.000	0.000	0.000
126	A	125	PHE	0	0.049	0.030	27.396	-0.006	-0.006	0.000	0.000	0.000
127	A	126	SER	0	-0.010	-0.019	29.804	0.002	0.002	0.000	0.000	0.000
128	A	127	LEU	0	0.054	0.029	33.392	-0.003	-0.003	0.000	0.000	0.000
129	A	128	ASN	0	0.021	0.002	35.867	-0.001	-0.001	0.000	0.000	0.000
130	A	129	ARG	1	0.829	0.904	32.220	-0.008	-0.008	0.000	0.000	0.000
131	A	130	PHE	0	-0.042	-0.031	33.112	-0.002	-0.002	0.000	0.000	0.000
132	A	131	VAL	0	0.028	0.025	38.888	0.000	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.010	0.010	41.224	0.001	0.001	0.000	0.000	0.000
134	A	133	SER	0	-0.003	-0.018	44.153	-0.001	-0.001	0.000	0.000	0.000
135	A	134	LEU	0	-0.023	-0.008	42.154	-0.001	-0.001	0.000	0.000	0.000
136	A	135	THR	0	0.045	0.038	41.236	-0.001	-0.001	0.000	0.000	0.000
137	A	136	SER	0	0.062	0.030	41.619	-0.001	-0.001	0.000	0.000	0.000
138	A	137	ASP	-1	-0.755	-0.861	43.019	0.004	0.004	0.000	0.000	0.000
139	A	138	GLN	0	-0.048	-0.029	36.514	0.001	0.001	0.000	0.000	0.000
140	A	139	GLN	0	0.029	0.013	38.264	0.000	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.840	0.928	39.877	-0.003	-0.003	0.000	0.000	0.000
142	A	141	LEU	0	-0.013	0.005	37.397	-0.002	-0.002	0.000	0.000	0.000
143	A	142	ASP	-1	-0.813	-0.900	35.181	-0.004	-0.004	0.000	0.000	0.000
144	A	143	SER	0	-0.055	-0.031	36.570	-0.003	-0.003	0.000	0.000	0.000
145	A	144	LEU	0	-0.050	-0.007	37.605	-0.002	-0.002	0.000	0.000	0.000
146	A	145	SER	0	0.023	-0.009	37.043	-0.003	-0.003	0.000	0.000	0.000
147	A	146	LYS	1	0.877	0.885	31.156	0.054	0.054	0.000	0.000	0.000
148	A	147	GLN	0	0.024	0.008	35.034	0.001	0.001	0.000	0.000	0.000
149	A	148	GLU	-1	-0.776	-0.859	37.766	-0.018	-0.018	0.000	0.000	0.000
150	A	149	ILE	0	0.055	0.036	33.851	0.003	0.003	0.000	0.000	0.000
151	A	150	SER	0	-0.017	-0.005	35.017	0.002	0.002	0.000	0.000	0.000
152	A	151	VAL	0	0.021	0.010	36.477	0.002	0.002	0.000	0.000	0.000
153	A	152	MET	0	-0.026	-0.006	38.095	0.002	0.002	0.000	0.000	0.000
154	A	153	ARG	1	0.746	0.849	31.607	0.009	0.009	0.000	0.000	0.000
155	A	154	TYR	0	0.040	0.021	35.024	0.002	0.002	0.000	0.000	0.000
156	A	155	ILE	0	-0.019	-0.011	39.752	0.001	0.001	0.000	0.000	0.000
157	A	156	LEU	0	-0.052	-0.033	39.572	0.001	0.001	0.000	0.000	0.000
158	A	157	ASP	-1	-0.859	-0.913	37.510	0.004	0.004	0.000	0.000	0.000
159	A	158	GLY	0	-0.043	-0.012	40.329	0.001	0.001	0.000	0.000	0.000
160	A	159	LYS	1	0.820	0.922	39.306	0.002	0.002	0.000	0.000	0.000
161	A	160	ASP	-1	-0.852	-0.919	43.685	-0.006	-0.006	0.000	0.000	0.000
162	A	161	ASN	0	-0.037	-0.058	45.669	0.000	0.000	0.000	0.000	0.000
163	A	162	ASN	0	0.044	0.033	46.436	-0.003	-0.003	0.000	0.000	0.000
164	A	163	ASP	-1	-0.794	-0.890	42.775	-0.008	-0.008	0.000	0.000	0.000
165	A	164	ILE	0	-0.035	-0.022	41.113	-0.002	-0.002	0.000	0.000	0.000
166	A	165	ALA	0	-0.069	-0.026	41.586	-0.002	-0.002	0.000	0.000	0.000
167	A	166	GLU	-1	-0.904	-0.945	41.552	-0.018	-0.018	0.000	0.000	0.000
168	A	167	LYS	1	0.922	0.962	34.543	0.015	0.015	0.000	0.000	0.000
169	A	168	MET	0	-0.116	-0.061	37.479	-0.001	-0.001	0.000	0.000	0.000
170	A	169	PHE	0	-0.020	-0.002	35.286	-0.003	-0.003	0.000	0.000	0.000
171	A	170	ILE	0	-0.060	-0.024	40.424	-0.001	-0.001	0.000	0.000	0.000
172	A	171	SER	0	0.055	0.020	43.512	0.002	0.002	0.000	0.000	0.000
173	A	172	ASN	0	0.069	-0.017	46.885	0.001	0.001	0.000	0.000	0.000
174	A	173	LYS	1	0.980	0.992	48.898	0.015	0.015	0.000	0.000	0.000
175	A	174	THR	0	0.010	0.025	44.398	0.001	0.001	0.000	0.000	0.000
176	A	175	VAL	0	0.055	0.042	43.787	0.000	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.001	-0.015	45.837	0.001	0.001	0.000	0.000	0.000
178	A	177	THR	0	-0.048	-0.019	47.113	0.001	0.001	0.000	0.000	0.000
179	A	178	TYR	0	-0.004	-0.003	41.176	0.000	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.931	0.954	44.993	0.008	0.008	0.000	0.000	0.000
181	A	180	SER	0	0.006	0.007	46.593	0.001	0.001	0.000	0.000	0.000
182	A	181	ARG	1	0.961	0.978	42.646	0.022	0.022	0.000	0.000	0.000
183	A	182	LEU	0	-0.028	-0.004	41.739	0.001	0.001	0.000	0.000	0.000
184	A	183	MET	0	-0.031	-0.009	44.730	0.001	0.001	0.000	0.000	0.000
185	A	184	GLU	-1	-0.930	-0.949	47.708	-0.010	-0.010	0.000	0.000	0.000
186	A	185	LYS	1	0.806	0.887	40.894	0.018	0.018	0.000	0.000	0.000
187	A	186	LEU	0	-0.047	-0.026	41.819	0.001	0.001	0.000	0.000	0.000
188	A	187	GLU	-1	-0.873	-0.919	45.861	0.000	0.000	0.000	0.000	0.000
189	A	188	CYS	0	-0.124	-0.068	48.017	0.002	0.002	0.000	0.000	0.000
190	A	189	LYS	1	0.896	0.942	50.359	0.001	0.001	0.000	0.000	0.000
191	A	190	SER	0	-0.007	-0.032	52.808	0.000	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.082	0.014	49.305	0.000	0.000	0.000	0.000	0.000
193	A	192	MET	0	0.048	0.028	50.039	0.001	0.001	0.000	0.000	0.000
194	A	193	ASP	-1	-0.811	-0.846	50.889	0.002	0.002	0.000	0.000	0.000
195	A	194	LEU	0	0.027	0.001	44.333	0.001	0.001	0.000	0.000	0.000
196	A	195	TYR	0	0.023	0.010	46.302	0.001	0.001	0.000	0.000	0.000
197	A	196	THR	0	-0.004	-0.016	46.776	0.002	0.002	0.000	0.000	0.000
198	A	197	PHE	0	0.006	0.003	41.861	0.002	0.002	0.000	0.000	0.000
199	A	198	ALA	0	0.002	-0.011	42.433	0.001	0.001	0.000	0.000	0.000
200	A	199	GLN	0	-0.011	0.000	42.322	0.002	0.002	0.000	0.000	0.000
201	A	200	ARG	1	0.826	0.909	43.630	-0.005	-0.005	0.000	0.000	0.000
202	A	201	ASN	0	-0.062	-0.061	40.305	0.003	0.003	0.000	0.000	0.000
203	A	202	LYS	1	0.839	0.938	38.490	-0.020	-0.020	0.000	0.000	0.000
204	A	203	ILE	0	0.012	0.016	36.825	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)