FMO DATABASE

FMODB ID: N1RLQ

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	OptH
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	-2571140.880746
FMO2-HF: Nuclear repulsion	2486035.00686
FMO2-HF: Total energy	-85105.873885
FMO2-MP2: Total energy	-85352.988659

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.
-1.982	0.51	-0.023	-1.131	-1.339	-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 : 0.019 / q_NPA : -0.004

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	-0.023	0.008	3.537	-1.426	1.019	-0.022	-1.126	-1.298	-0.001
4	A	2	SER	0	-0.013	-0.002	5.002	0.160	0.207	-0.001	-0.005	-0.041	0.000
5	A	3	GLU	-1	-0.907	-0.968	8.669	-0.567	-0.567	0.000	0.000	0.000	0.000
6	A	4	ALA	0	-0.085	-0.027	11.728	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	5	PRO	0	-0.016	0.006	11.428	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.972	0.979	9.374	0.287	0.287	0.000	0.000	0.000	0.000
9	A	7	ALA	0	-0.002	0.004	12.686	0.000	0.000	0.000	0.000	0.000	0.000
10	A	8	GLU	-1	-0.890	-0.946	15.824	-0.150	-0.150	0.000	0.000	0.000	0.000
11	A	9	THR	0	-0.023	-0.015	18.281	0.017	0.017	0.000	0.000	0.000	0.000
12	A	10	PHE	0	-0.046	-0.035	15.635	0.001	0.001	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.009	-0.003	21.572	0.001	0.001	0.000	0.000	0.000	0.000
14	A	12	PHE	0	-0.004	-0.002	22.108	0.005	0.005	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.061	-0.052	26.134	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	14	ASP	-1	-0.819	-0.916	28.979	0.035	0.035	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.069	-0.037	31.741	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.810	-0.882	34.608	0.025	0.025	0.000	0.000	0.000	0.000
19	A	17	ALA	0	-0.015	-0.021	37.541	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	18	THR	0	0.013	0.012	39.458	0.002	0.002	0.000	0.000	0.000	0.000
21	A	19	GLY	0	0.037	0.000	40.735	0.000	0.000	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.014	0.039	37.682	0.001	0.001	0.000	0.000	0.000	0.000
23	A	21	PRO	0	0.115	0.028	35.322	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.058	-0.018	38.060	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	23	VAL	0	-0.071	-0.037	41.257	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.938	-0.949	39.986	0.005	0.005	0.000	0.000	0.000	0.000
27	A	25	PRO	0	-0.027	0.000	38.031	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.741	-0.838	39.522	0.002	0.002	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.005	-0.011	34.786	0.002	0.002	0.000	0.000	0.000	0.000
30	A	28	ALA	0	-0.033	-0.016	38.784	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	29	GLU	-1	-0.904	-0.980	38.382	0.009	0.009	0.000	0.000	0.000	0.000
32	A	30	LEU	0	0.018	0.032	33.878	0.002	0.002	0.000	0.000	0.000	0.000
33	A	31	SER	0	0.024	-0.017	33.659	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.019	-0.013	29.405	0.001	0.001	0.000	0.000	0.000	0.000
35	A	33	PHE	0	0.020	0.000	28.672	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.037	-0.025	26.364	0.002	0.002	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.022	0.002	23.375	0.000	0.000	0.000	0.000	0.000	0.000
38	A	36	HIS	0	0.086	0.085	20.338	0.008	0.008	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.818	0.867	11.979	0.075	0.075	0.000	0.000	0.000	0.000
40	A	38	SER	0	0.023	-0.027	19.209	0.011	0.011	0.000	0.000	0.000	0.000
41	A	39	SER	0	-0.011	-0.011	20.780	0.006	0.006	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.059	-0.012	19.142	0.011	0.011	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.943	-0.977	15.092	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	42	ASN	0	-0.105	-0.044	18.926	0.009	0.009	0.000	0.000	0.000	0.000
45	A	43	PRO	0	0.010	0.010	21.545	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.836	-0.910	24.697	0.004	0.004	0.000	0.000	0.000	0.000
47	A	45	HIS	0	0.023	-0.011	26.762	0.009	0.009	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.951	-0.968	31.383	0.011	0.011	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.936	-0.978	34.286	0.018	0.018	0.000	0.000	0.000	0.000
50	A	48	SER	0	-0.077	-0.033	35.151	0.002	0.002	0.000	0.000	0.000	0.000
51	A	49	GLY	0	-0.028	-0.012	33.810	0.002	0.002	0.000	0.000	0.000	0.000
52	A	50	ALA	0	-0.014	-0.007	32.425	0.005	0.005	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.017	0.010	26.523	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.039	-0.017	30.000	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.031	-0.025	29.233	0.001	0.001	0.000	0.000	0.000	0.000
56	A	54	PRO	0	0.017	0.022	26.139	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	55	ARG	1	0.933	0.967	28.581	0.003	0.003	0.000	0.000	0.000	0.000
58	A	56	VAL	0	-0.080	-0.048	28.459	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.006	-0.008	28.199	0.001	0.001	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.856	-0.877	29.601	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.904	0.944	30.736	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	60	LEU	0	-0.042	-0.015	33.355	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	61	THR	0	0.058	0.055	34.628	0.002	0.002	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.086	-0.032	37.322	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	63	CYS	0	0.034	0.022	39.511	0.002	0.002	0.000	0.000	0.000	0.000
66	A	64	MET	0	-0.069	-0.037	38.118	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	65	CYS	0	-0.036	-0.029	43.426	0.002	0.002	0.000	0.000	0.000	0.000
68	A	66	PRO	0	-0.025	-0.004	43.460	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-1.011	-1.007	45.126	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.840	0.906	42.414	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	69	PRO	0	-0.053	-0.030	47.151	0.000	0.000	0.000	0.000	0.000	0.000
72	A	70	PHE	0	0.077	0.044	43.944	0.000	0.000	0.000	0.000	0.000	0.000
73	A	71	THR	0	-0.040	-0.018	44.759	0.000	0.000	0.000	0.000	0.000	0.000
74	A	72	ALA	0	0.020	-0.016	47.238	0.000	0.000	0.000	0.000	0.000	0.000
75	A	73	LYS	1	0.896	0.961	43.893	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.052	0.040	43.063	0.001	0.001	0.000	0.000	0.000	0.000
77	A	75	SER	0	0.008	0.004	44.139	0.000	0.000	0.000	0.000	0.000	0.000
78	A	76	GLU	-1	-0.941	-0.968	46.730	0.023	0.023	0.000	0.000	0.000	0.000
79	A	77	ILE	0	-0.054	-0.041	40.278	0.001	0.001	0.000	0.000	0.000	0.000
80	A	78	THR	0	0.017	0.000	40.631	0.000	0.000	0.000	0.000	0.000	0.000
81	A	79	GLY	0	-0.006	0.010	43.006	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.019	-0.001	42.332	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	81	SER	0	0.014	-0.001	46.339	0.000	0.000	0.000	0.000	0.000	0.000
84	A	82	SER	0	0.103	0.037	49.010	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.972	-0.971	50.136	0.005	0.005	0.000	0.000	0.000	0.000
86	A	84	GLY	0	0.013	0.011	50.737	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	85	LEU	0	0.034	0.010	45.007	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	86	ALA	0	0.039	0.014	49.080	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.911	0.964	52.002	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	88	CYS	0	-0.089	-0.047	49.630	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	89	ARG	1	0.893	0.939	50.539	0.002	0.002	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.893	0.969	45.178	0.002	0.002	0.000	0.000	0.000	0.000
93	A	91	ALA	0	0.041	0.022	46.169	0.001	0.001	0.000	0.000	0.000	0.000
94	A	92	GLY	0	0.093	0.055	44.625	0.001	0.001	0.000	0.000	0.000	0.000
95	A	93	PHE	0	0.058	0.021	35.129	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	ASP	-1	-0.795	-0.915	41.227	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.003	-0.012	40.253	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	96	ALA	0	-0.052	-0.029	40.241	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.054	0.049	37.288	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	98	VAL	0	0.019	0.008	35.247	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.929	0.962	35.569	0.020	0.020	0.000	0.000	0.000	0.000
102	A	100	THR	0	-0.024	-0.009	36.246	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	101	LEU	0	0.014	0.011	32.471	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	102	GLN	0	-0.030	-0.026	31.530	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	103	ALA	0	-0.005	0.006	31.776	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	104	PHE	0	0.010	0.033	29.539	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	105	LEU	0	0.032	0.001	26.808	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	106	SER	0	-0.125	-0.073	27.648	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	107	ARG	1	0.921	0.952	29.387	0.038	0.038	0.000	0.000	0.000	0.000
110	A	108	GLN	0	-0.068	-0.041	25.101	0.000	0.000	0.000	0.000	0.000	0.000
111	A	109	ALA	0	-0.024	0.007	22.320	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.009	0.014	21.468	0.007	0.007	0.000	0.000	0.000	0.000
113	A	111	PRO	0	0.046	0.005	16.624	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	112	ILE	0	-0.006	0.002	19.556	0.007	0.007	0.000	0.000	0.000	0.000
115	A	113	CYS	0	-0.009	0.001	17.670	0.001	0.001	0.000	0.000	0.000	0.000
116	A	114	LEU	0	-0.042	-0.018	19.753	0.007	0.007	0.000	0.000	0.000	0.000
117	A	115	VAL	0	-0.013	-0.012	20.573	0.011	0.011	0.000	0.000	0.000	0.000
118	A	116	ALA	0	0.089	0.042	23.065	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	117	HIS	0	0.006	0.025	24.914	0.013	0.013	0.000	0.000	0.000	0.000
120	A	118	ASN	0	-0.022	-0.018	25.860	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.051	0.030	25.690	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	120	PHE	0	-0.069	-0.077	19.520	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	121	ASP	-1	-0.925	-0.947	25.669	0.058	0.058	0.000	0.000	0.000	0.000
124	A	122	TYR	0	-0.089	-0.083	29.123	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.807	-0.909	28.715	0.026	0.026	0.000	0.000	0.000	0.000
126	A	124	PHE	0	-0.030	-0.020	22.959	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	125	PRO	0	0.065	0.028	28.103	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	126	LEU	0	0.059	0.033	30.382	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.000	0.005	28.783	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	128	CYS	0	-0.099	-0.044	29.161	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.002	0.001	31.256	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.814	-0.910	34.807	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	131	LEU	0	-0.043	-0.023	30.759	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	132	ARG	1	0.917	0.963	30.507	0.019	0.019	0.000	0.000	0.000	0.000
135	A	133	ARG	1	0.923	0.973	35.308	0.007	0.007	0.000	0.000	0.000	0.000
136	A	134	LEU	0	-0.072	-0.045	37.846	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.029	0.007	35.976	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	136	ALA	0	-0.058	-0.017	34.176	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	137	ARG	1	0.954	0.962	29.594	0.055	0.055	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.036	0.032	26.248	0.001	0.001	0.000	0.000	0.000	0.000
141	A	139	PRO	0	-0.019	-0.011	24.447	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	140	ARG	1	0.900	0.941	21.890	0.139	0.139	0.000	0.000	0.000	0.000
143	A	141	ASP	-1	-0.851	-0.942	18.293	-0.161	-0.161	0.000	0.000	0.000	0.000
144	A	142	THR	0	-0.025	0.026	18.919	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	143	VAL	0	0.022	-0.005	15.826	0.000	0.000	0.000	0.000	0.000	0.000
146	A	144	CYS	0	-0.027	0.001	19.003	0.005	0.005	0.000	0.000	0.000	0.000
147	A	145	LEU	0	0.037	0.012	16.593	0.016	0.016	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.710	-0.842	19.553	0.071	0.071	0.000	0.000	0.000	0.000
149	A	147	THR	0	0.026	-0.052	21.032	0.018	0.018	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.009	0.021	22.148	0.016	0.016	0.000	0.000	0.000	0.000
151	A	149	PRO	0	-0.043	-0.029	20.675	0.016	0.016	0.000	0.000	0.000	0.000
152	A	150	ALA	0	0.001	0.012	17.835	0.025	0.025	0.000	0.000	0.000	0.000
153	A	151	LEU	0	0.041	0.017	18.991	0.031	0.031	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.958	0.990	21.366	-0.105	-0.105	0.000	0.000	0.000	0.000
155	A	153	GLY	0	-0.051	-0.009	18.599	0.005	0.005	0.000	0.000	0.000	0.000
156	A	154	LEU	0	0.021	0.007	15.203	0.032	0.032	0.000	0.000	0.000	0.000
157	A	155	ASP	-1	-0.791	-0.878	18.426	0.189	0.189	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.791	0.885	21.060	-0.212	-0.212	0.000	0.000	0.000	0.000
159	A	157	ALA	0	-0.016	0.015	16.588	0.010	0.010	0.000	0.000	0.000	0.000
160	A	158	HIS	1	0.908	0.967	15.657	-0.371	-0.371	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.014	0.004	31.438	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	170	TYR	0	-0.067	-0.087	25.159	0.001	0.001	0.000	0.000	0.000	0.000
163	A	171	SER	0	0.042	0.047	29.224	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	172	LEU	0	0.147	0.050	29.331	0.006	0.006	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.079	0.041	31.545	0.001	0.001	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.015	-0.025	32.180	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.078	-0.025	26.618	0.004	0.004	0.000	0.000	0.000	0.000
168	A	176	PHE	0	0.057	0.038	29.986	0.004	0.004	0.000	0.000	0.000	0.000
169	A	177	HIS	0	0.037	0.034	31.827	0.002	0.002	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.837	0.924	27.805	-0.110	-0.110	0.000	0.000	0.000	0.000
171	A	179	TYR	0	-0.010	-0.021	24.929	0.009	0.009	0.000	0.000	0.000	0.000
172	A	180	PHE	0	0.002	-0.004	28.040	0.001	0.001	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.816	0.922	30.696	-0.079	-0.079	0.000	0.000	0.000	0.000
174	A	182	ALA	0	-0.015	-0.009	35.518	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.854	-0.952	36.141	0.042	0.042	0.000	0.000	0.000	0.000
176	A	184	PRO	0	-0.016	0.022	35.497	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.033	-0.038	36.847	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.002	0.006	38.086	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	ALA	0	-0.043	-0.027	40.840	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	188	HIS	0	-0.061	-0.023	41.209	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	189	SER	0	0.070	0.060	39.077	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.113	0.061	35.539	0.002	0.002	0.000	0.000	0.000	0.000
183	A	191	GLU	-1	-0.911	-0.972	34.422	0.010	0.010	0.000	0.000	0.000	0.000
184	A	192	GLY	0	-0.010	-0.002	34.462	0.002	0.002	0.000	0.000	0.000	0.000
185	A	193	ASP	-1	-0.831	-0.915	33.126	0.037	0.037	0.000	0.000	0.000	0.000
186	A	194	VAL	0	-0.066	-0.030	29.087	0.005	0.005	0.000	0.000	0.000	0.000
187	A	195	HIS	0	-0.058	-0.026	29.913	0.005	0.005	0.000	0.000	0.000	0.000
188	A	196	THR	0	-0.010	-0.023	30.970	0.005	0.005	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.026	0.001	25.310	0.008	0.008	0.000	0.000	0.000	0.000
190	A	198	LEU	0	0.005	-0.007	24.947	0.008	0.008	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.027	0.023	25.861	0.005	0.005	0.000	0.000	0.000	0.000
192	A	200	ILE	0	-0.028	-0.020	24.855	0.010	0.010	0.000	0.000	0.000	0.000
193	A	201	PHE	0	-0.012	-0.034	18.144	0.016	0.016	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.029	-0.002	21.809	0.010	0.010	0.000	0.000	0.000	0.000
195	A	203	HIS	0	-0.055	-0.004	23.028	0.004	0.004	0.000	0.000	0.000	0.000
196	A	204	ARG	1	0.707	0.827	19.844	-0.184	-0.184	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.034	0.034	18.688	0.025	0.025	0.000	0.000	0.000	0.000
198	A	206	ALA	0	0.033	0.011	15.385	0.005	0.005	0.000	0.000	0.000	0.000
199	A	207	GLU	-1	-0.839	-0.905	14.183	0.284	0.284	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.033	-0.012	14.433	0.041	0.041	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.008	0.022	13.809	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	210	ALA	0	0.035	0.028	9.955	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	211	TRP	0	-0.004	-0.012	10.487	0.076	0.076	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.012	0.003	12.656	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.841	-0.912	8.966	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	214	GLH	0	-0.115	-0.076	5.517	-0.233	-0.233	0.000	0.000	0.000	0.000
207	A	215	GLN	0	-0.037	-0.037	9.449	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	216	ALA	0	-0.048	0.008	13.016	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	217	ARG	1	0.929	0.972	15.300	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.071	0.041	17.963	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	219	TRP	0	0.056	0.000	19.332	0.013	0.013	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.078	-0.039	22.461	0.005	0.005	0.000	0.000	0.000	0.000
213	A	221	HIS	0	-0.027	-0.022	18.742	0.007	0.007	0.000	0.000	0.000	0.000
214	A	222	ILE	0	-0.043	-0.005	23.004	0.011	0.011	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.887	-0.947	25.641	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	224	PRO	0	-0.082	-0.049	29.138	0.004	0.004	0.000	0.000	0.000	0.000
217	A	225	MET	0	-0.048	-0.022	32.377	0.003	0.003	0.000	0.000	0.000	0.000
218	A	226	TYR	0	-0.038	-0.047	34.032	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	LEU	0	-0.017	-0.018	35.848	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	228	PRO	0	0.003	0.013	38.800	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)