FMO DATABASE

FMODB ID: J38V9

Calculation Name: 1Y97-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1Y97

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9BQ50

Base Structure: X-ray

Registration Date: 2023-06-21

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2573626.241338
FMO2-HF: Nuclear repulsion	2488519.137429
FMO2-HF: Total energy	-85107.103909
FMO2-MP2: Total energy	-85354.108482

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:-1:ALA)

Summations of interaction energy for fragment #1(A:-1: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.
-1.969	0.494	-0.023	-1.094	-1.346	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.008

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	1	MET	0	-0.025	0.007	3.579	-1.329	1.084	-0.022	-1.088	-1.303	-0.001
4	A	2	SER	0	-0.012	-0.001	4.955	0.221	0.271	-0.001	-0.006	-0.043	0.000
5	A	3	GLU	-1	-0.920	-0.973	8.611	-0.595	-0.595	0.000	0.000	0.000	0.000
6	A	4	ALA	0	-0.071	-0.024	11.691	0.002	0.002	0.000	0.000	0.000	0.000
7	A	5	PRO	0	-0.015	0.002	11.391	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.926	0.972	9.933	0.285	0.285	0.000	0.000	0.000	0.000
9	A	7	ALA	0	-0.018	-0.006	12.668	0.005	0.005	0.000	0.000	0.000	0.000
10	A	8	GLU	-1	-0.830	-0.930	15.814	-0.161	-0.161	0.000	0.000	0.000	0.000
11	A	9	THR	0	-0.030	-0.029	18.276	0.019	0.019	0.000	0.000	0.000	0.000
12	A	10	PHE	0	-0.027	-0.027	15.481	0.000	0.000	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.014	-0.001	21.549	0.002	0.002	0.000	0.000	0.000	0.000
14	A	12	PHE	0	-0.007	-0.004	22.106	0.005	0.005	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.050	-0.049	26.101	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	14	ASP	-1	-0.873	-0.938	28.940	0.030	0.030	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.039	-0.020	31.697	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.801	-0.887	34.560	0.021	0.021	0.000	0.000	0.000	0.000
19	A	17	ALA	0	-0.008	-0.019	37.456	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	18	THR	0	0.032	0.021	39.405	0.002	0.002	0.000	0.000	0.000	0.000
21	A	19	GLY	0	0.030	0.000	40.678	0.000	0.000	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.013	0.025	37.764	0.001	0.001	0.000	0.000	0.000	0.000
23	A	21	PRO	0	0.118	0.029	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.064	-0.017	37.995	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	23	VAL	0	-0.071	-0.042	41.191	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.933	-0.944	39.906	0.001	0.001	0.000	0.000	0.000	0.000
27	A	25	PRO	0	-0.055	-0.012	37.882	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.732	-0.868	39.464	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.016	-0.014	34.536	0.002	0.002	0.000	0.000	0.000	0.000
30	A	28	ALA	0	-0.040	-0.019	38.735	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	29	GLU	-1	-0.885	-0.964	38.370	0.005	0.005	0.000	0.000	0.000	0.000
32	A	30	LEU	0	0.004	0.025	33.324	0.001	0.001	0.000	0.000	0.000	0.000
33	A	31	SER	0	0.012	-0.005	33.729	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.014	-0.011	29.530	0.001	0.001	0.000	0.000	0.000	0.000
35	A	33	PHE	0	0.012	0.000	28.624	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.057	-0.028	26.329	0.001	0.001	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.032	0.005	23.523	0.001	0.001	0.000	0.000	0.000	0.000
38	A	36	HIS	0	0.028	0.042	20.143	0.010	0.010	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.767	0.833	12.092	0.103	0.103	0.000	0.000	0.000	0.000
40	A	38	SER	0	0.015	-0.022	19.207	0.011	0.011	0.000	0.000	0.000	0.000
41	A	39	SER	0	0.002	0.008	20.791	0.007	0.007	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.067	-0.018	19.141	0.012	0.012	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.894	-0.947	14.633	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	42	ASN	0	-0.115	-0.055	18.933	0.007	0.007	0.000	0.000	0.000	0.000
45	A	43	PRO	0	0.016	0.012	21.526	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.802	-0.893	24.698	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	45	HIS	0	0.000	-0.019	26.496	0.010	0.010	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.943	-0.958	31.386	0.008	0.008	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.925	-0.972	34.270	0.017	0.017	0.000	0.000	0.000	0.000
50	A	48	SER	0	-0.086	-0.038	35.037	0.003	0.003	0.000	0.000	0.000	0.000
51	A	49	GLY	0	-0.025	-0.011	33.814	0.002	0.002	0.000	0.000	0.000	0.000
52	A	50	ALA	0	-0.029	-0.017	32.424	0.005	0.005	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.004	0.015	26.554	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.040	-0.021	29.991	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.017	-0.018	29.225	0.001	0.001	0.000	0.000	0.000	0.000
56	A	54	PRO	0	0.008	0.015	26.002	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	55	ARG	1	0.911	0.948	28.577	0.006	0.006	0.000	0.000	0.000	0.000
58	A	56	VAL	0	-0.082	-0.042	28.463	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	57	LEU	0	0.000	-0.003	28.023	0.000	0.000	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.865	-0.894	29.594	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.854	0.911	30.718	0.002	0.002	0.000	0.000	0.000	0.000
62	A	60	LEU	0	-0.042	-0.020	33.335	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	61	THR	0	0.047	0.020	34.598	0.002	0.002	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.080	-0.032	37.291	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	63	CYS	0	0.014	0.003	39.473	0.001	0.001	0.000	0.000	0.000	0.000
66	A	64	MET	0	-0.076	-0.038	38.195	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	65	CYS	0	-0.042	-0.025	43.405	0.002	0.002	0.000	0.000	0.000	0.000
68	A	66	PRO	0	-0.016	0.003	43.535	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.922	-0.967	45.136	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.831	0.923	42.105	0.000	0.000	0.000	0.000	0.000	0.000
71	A	69	PRO	0	-0.051	-0.034	47.097	0.000	0.000	0.000	0.000	0.000	0.000
72	A	70	PHE	0	0.065	0.040	44.039	0.000	0.000	0.000	0.000	0.000	0.000
73	A	71	THR	0	-0.040	-0.023	44.614	0.001	0.001	0.000	0.000	0.000	0.000
74	A	72	ALA	0	0.004	-0.020	47.182	0.000	0.000	0.000	0.000	0.000	0.000
75	A	73	LYS	1	0.821	0.892	43.985	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.066	0.049	43.075	0.001	0.001	0.000	0.000	0.000	0.000
77	A	75	SER	0	-0.009	-0.010	44.084	0.000	0.000	0.000	0.000	0.000	0.000
78	A	76	GLU	-1	-0.905	-0.923	46.363	0.022	0.022	0.000	0.000	0.000	0.000
79	A	77	ILE	0	-0.016	-0.022	40.209	0.001	0.001	0.000	0.000	0.000	0.000
80	A	78	THR	0	0.018	-0.010	40.734	0.000	0.000	0.000	0.000	0.000	0.000
81	A	79	GLY	0	-0.011	0.007	42.958	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.019	0.002	42.434	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	81	SER	0	0.017	0.010	46.293	0.000	0.000	0.000	0.000	0.000	0.000
84	A	82	SER	0	0.108	0.040	48.962	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.866	-0.894	50.088	0.002	0.002	0.000	0.000	0.000	0.000
86	A	84	GLY	0	0.044	0.031	50.696	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	85	LEU	0	0.045	0.017	45.098	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	86	ALA	0	0.020	0.006	49.038	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.797	0.881	51.960	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	88	CYS	0	-0.097	-0.052	49.578	0.000	0.000	0.000	0.000	0.000	0.000
91	A	89	ARG	1	0.887	0.934	50.504	0.004	0.004	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.909	0.979	45.023	0.005	0.005	0.000	0.000	0.000	0.000
93	A	91	ALA	0	0.035	0.013	46.153	0.001	0.001	0.000	0.000	0.000	0.000
94	A	92	GLY	0	0.098	0.056	44.581	0.001	0.001	0.000	0.000	0.000	0.000
95	A	93	PHE	0	0.058	0.016	35.050	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	ASP	-1	-0.762	-0.891	41.183	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.009	0.002	40.215	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	96	ALA	0	-0.066	-0.045	40.209	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.041	0.036	37.215	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	98	VAL	0	0.017	0.009	35.274	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.933	0.968	35.539	0.024	0.024	0.000	0.000	0.000	0.000
102	A	100	THR	0	-0.028	-0.010	36.221	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	101	LEU	0	0.017	0.011	32.368	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	102	GLN	0	-0.040	-0.030	31.504	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	103	ALA	0	-0.008	0.004	31.755	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	104	PHE	0	0.014	0.024	29.559	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	105	LEU	0	0.031	0.001	26.559	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	106	SER	0	-0.104	-0.057	27.632	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	107	ARG	1	0.896	0.951	29.379	0.043	0.043	0.000	0.000	0.000	0.000
110	A	108	GLN	0	-0.073	-0.045	25.060	0.000	0.000	0.000	0.000	0.000	0.000
111	A	109	ALA	0	-0.003	0.016	22.364	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.012	0.025	21.456	0.006	0.006	0.000	0.000	0.000	0.000
113	A	111	PRO	0	0.040	0.002	16.487	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	112	ILE	0	-0.013	-0.003	19.539	0.007	0.007	0.000	0.000	0.000	0.000
115	A	113	CYS	0	0.002	0.008	17.628	0.000	0.000	0.000	0.000	0.000	0.000
116	A	114	LEU	0	-0.038	-0.012	19.719	0.009	0.009	0.000	0.000	0.000	0.000
117	A	115	VAL	0	-0.022	-0.022	20.484	0.009	0.009	0.000	0.000	0.000	0.000
118	A	116	ALA	0	0.094	0.047	23.022	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	117	HIS	0	0.000	0.007	24.862	0.011	0.011	0.000	0.000	0.000	0.000
120	A	118	ASN	0	-0.035	-0.029	25.815	0.001	0.001	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.052	0.030	25.638	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	120	PHE	0	-0.073	-0.077	19.365	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	121	ASP	-1	-0.937	-0.958	25.606	0.053	0.053	0.000	0.000	0.000	0.000
124	A	122	TYR	0	-0.060	-0.050	29.058	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.801	-0.907	28.723	0.019	0.019	0.000	0.000	0.000	0.000
126	A	124	PHE	0	-0.017	-0.018	23.011	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	125	PRO	0	0.066	0.032	27.795	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	126	LEU	0	0.052	0.032	30.322	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.009	0.007	28.745	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	128	CYS	0	-0.100	-0.050	28.955	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.004	0.001	31.203	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.824	-0.911	34.751	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	131	LEU	0	-0.044	-0.027	30.903	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	132	ARG	1	0.900	0.960	30.243	0.024	0.024	0.000	0.000	0.000	0.000
135	A	133	ARG	1	0.806	0.903	35.258	0.010	0.010	0.000	0.000	0.000	0.000
136	A	134	LEU	0	-0.059	-0.036	37.803	0.000	0.000	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.030	0.004	35.931	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	136	ALA	0	-0.061	-0.020	34.171	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	137	ARG	1	0.950	0.963	29.450	0.061	0.061	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.048	0.037	26.354	0.002	0.002	0.000	0.000	0.000	0.000
141	A	139	PRO	0	-0.008	-0.010	24.414	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	140	ARG	1	0.853	0.910	21.216	0.161	0.161	0.000	0.000	0.000	0.000
143	A	141	ASP	-1	-0.822	-0.919	18.350	-0.179	-0.179	0.000	0.000	0.000	0.000
144	A	142	THR	0	0.006	0.043	18.888	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.021	-0.030	15.829	0.002	0.002	0.000	0.000	0.000	0.000
146	A	144	CYS	0	-0.037	0.003	18.958	0.007	0.007	0.000	0.000	0.000	0.000
147	A	145	LEU	0	0.047	0.017	16.657	0.013	0.013	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.719	-0.849	19.501	0.064	0.064	0.000	0.000	0.000	0.000
149	A	147	THR	0	0.046	-0.029	20.975	0.017	0.017	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.032	0.010	22.097	0.018	0.018	0.000	0.000	0.000	0.000
151	A	149	PRO	0	-0.029	-0.025	20.673	0.017	0.017	0.000	0.000	0.000	0.000
152	A	150	ALA	0	-0.005	0.013	17.825	0.025	0.025	0.000	0.000	0.000	0.000
153	A	151	LEU	0	0.047	0.019	18.936	0.032	0.032	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.954	0.987	21.315	-0.097	-0.097	0.000	0.000	0.000	0.000
155	A	153	GLY	0	-0.044	-0.007	18.538	0.007	0.007	0.000	0.000	0.000	0.000
156	A	154	LEU	0	0.013	0.003	15.141	0.033	0.033	0.000	0.000	0.000	0.000
157	A	155	ASP	-1	-0.780	-0.862	18.377	0.182	0.182	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.804	0.894	21.040	-0.208	-0.208	0.000	0.000	0.000	0.000
159	A	157	ALA	0	-0.018	0.015	16.545	0.011	0.011	0.000	0.000	0.000	0.000
160	A	158	HIS	1	0.862	0.947	15.602	-0.362	-0.362	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.016	0.010	31.388	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	170	TYR	0	-0.067	-0.081	24.879	0.001	0.001	0.000	0.000	0.000	0.000
163	A	171	SER	0	0.034	0.044	29.171	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	172	LEU	0	0.132	0.046	29.102	0.007	0.007	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.081	0.039	31.499	0.001	0.001	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.007	-0.020	32.799	0.000	0.000	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.054	-0.016	26.479	0.004	0.004	0.000	0.000	0.000	0.000
168	A	176	PHE	0	0.057	0.029	29.950	0.004	0.004	0.000	0.000	0.000	0.000
169	A	177	HIS	0	0.019	0.031	31.791	0.002	0.002	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.794	0.899	26.530	-0.114	-0.114	0.000	0.000	0.000	0.000
171	A	179	TYR	0	-0.007	-0.024	24.606	0.010	0.010	0.000	0.000	0.000	0.000
172	A	180	PHE	0	-0.008	-0.010	28.031	0.001	0.001	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.822	0.927	30.662	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	182	ALA	0	-0.008	-0.010	35.486	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.862	-0.950	36.110	0.040	0.040	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.003	0.034	35.229	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.053	-0.049	36.808	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.000	0.001	38.051	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	ALA	0	-0.033	-0.021	40.648	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	188	HIS	0	-0.058	-0.020	41.263	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	189	SER	0	0.057	0.052	38.990	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.122	0.070	35.487	0.002	0.002	0.000	0.000	0.000	0.000
183	A	191	GLU	-1	-0.839	-0.899	34.384	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	GLY	0	-0.001	-0.002	34.430	0.001	0.001	0.000	0.000	0.000	0.000
185	A	193	ASP	-1	-0.820	-0.918	33.249	0.034	0.034	0.000	0.000	0.000	0.000
186	A	194	VAL	0	-0.046	-0.012	28.980	0.004	0.004	0.000	0.000	0.000	0.000
187	A	195	HIS	0	-0.049	-0.027	29.882	0.004	0.004	0.000	0.000	0.000	0.000
188	A	196	THR	0	-0.019	-0.024	30.943	0.005	0.005	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.026	-0.004	25.230	0.008	0.008	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.002	-0.006	25.150	0.008	0.008	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.033	0.025	25.837	0.005	0.005	0.000	0.000	0.000	0.000
192	A	200	ILE	0	-0.037	-0.020	24.942	0.010	0.010	0.000	0.000	0.000	0.000
193	A	201	PHE	0	-0.005	-0.029	18.013	0.016	0.016	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.031	-0.002	21.785	0.010	0.010	0.000	0.000	0.000	0.000
195	A	203	HIS	0	-0.042	0.002	23.013	0.005	0.005	0.000	0.000	0.000	0.000
196	A	204	ARG	1	0.707	0.821	19.615	-0.183	-0.183	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.039	0.037	18.662	0.024	0.024	0.000	0.000	0.000	0.000
198	A	206	ALA	0	0.034	0.012	15.401	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	GLU	-1	-0.807	-0.897	14.165	0.300	0.300	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.022	-0.010	14.398	0.038	0.038	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.006	0.021	13.849	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	210	ALA	0	0.033	0.024	9.913	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	211	TRP	0	0.001	-0.008	10.443	0.062	0.062	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.009	0.001	12.602	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.799	-0.882	8.951	-0.136	-0.136	0.000	0.000	0.000	0.000
206	A	214	GLH	0	-0.095	-0.061	5.517	-0.267	-0.267	0.000	0.000	0.000	0.000
207	A	215	GLN	0	-0.047	-0.040	9.390	-0.078	-0.078	0.000	0.000	0.000	0.000
208	A	216	ALA	0	-0.039	0.011	12.952	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	217	ARG	1	0.927	0.975	15.242	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.073	0.039	17.903	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	219	TRP	0	0.053	-0.006	19.279	0.015	0.015	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.070	-0.032	22.410	0.006	0.006	0.000	0.000	0.000	0.000
213	A	221	HIS	0	-0.011	-0.013	18.348	0.009	0.009	0.000	0.000	0.000	0.000
214	A	222	ILE	0	-0.053	-0.012	22.902	0.011	0.011	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.871	-0.945	25.581	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	224	PRO	0	-0.075	-0.038	29.076	0.004	0.004	0.000	0.000	0.000	0.000
217	A	225	MET	0	-0.056	-0.019	32.317	0.003	0.003	0.000	0.000	0.000	0.000
218	A	226	TYR	0	-0.015	-0.015	33.977	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	LEU	0	-0.015	-0.015	35.671	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	228	PRO	0	0.006	0.013	38.740	0.002	0.002	0.000	0.000	0.000	0.000

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