FMO DATABASE

FMODB ID: 49G3N

Calculation Name: 1LIL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LIL

Chain ID: A

ChEMBL ID:

UniProt ID: P0DOY2

Base Structure: X-ray

Registration Date: 2023-06-26

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2134476.426497
FMO2-HF: Nuclear repulsion	2054457.928374
FMO2-HF: Total energy	-80018.498123
FMO2-MP2: Total energy	-80251.123539

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:TYR)

Summations of interaction energy for fragment #1(A:2:TYR)

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.
-34.576	-21.963	6.175	-5.931	-12.856	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.019

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	VAL	0	0.044	-0.004	3.420	-2.017	-0.109	0.052	-0.836	-1.124	0.000
4	A	5	THR	0	-0.003	0.010	5.721	0.599	0.599	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.001	-0.040	9.158	-0.283	-0.283	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.016	0.004	12.132	0.136	0.136	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.056	0.050	15.866	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.038	-0.046	18.204	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.025	-0.017	20.727	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.005	-0.029	22.871	0.005	0.005	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.031	0.006	26.158	0.017	0.017	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.048	0.005	27.907	0.022	0.022	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.001	-0.016	31.295	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.032	0.039	31.795	0.014	0.014	0.000	0.000	0.000	0.000
15	A	17	GLN	0	0.005	0.006	28.882	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.030	-0.009	26.076	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.023	0.024	22.572	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.892	0.913	20.231	0.471	0.471	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.020	0.032	15.847	0.011	0.011	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.007	-0.008	14.192	-0.084	-0.084	0.000	0.000	0.000	0.000
21	A	23	CYS	0	-0.011	0.007	9.189	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.002	-0.020	8.586	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.058	0.034	4.474	0.011	0.048	-0.001	-0.007	-0.028	0.000
24	A	26	GLU	-1	-0.936	-0.975	2.503	-0.473	0.963	0.512	-0.544	-1.405	-0.001
25	A	27	LYS	1	0.853	0.930	2.793	-8.757	-5.337	3.572	-1.765	-5.228	0.023
26	A	28	LEU	0	0.001	0.024	3.403	-4.394	-3.436	0.085	-0.305	-0.738	-0.001
27	A	29	GLY	0	0.022	0.016	5.818	0.197	0.197	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.940	-0.969	4.344	-4.430	-4.218	-0.001	-0.009	-0.201	0.000
29	A	31	ALA	0	-0.004	0.005	4.364	-1.696	-1.561	-0.001	-0.011	-0.123	0.000
30	A	32	TYR	0	-0.039	-0.016	6.071	1.038	1.038	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.007	-0.001	8.385	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	34	CYS	0	-0.076	-0.028	10.512	0.356	0.356	0.000	0.000	0.000	0.000
33	A	35	TRP	0	0.010	0.015	13.199	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.023	-0.034	14.260	0.203	0.203	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.022	0.018	17.841	0.029	0.029	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.014	-0.025	20.735	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.938	0.969	22.376	0.408	0.408	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.009	-0.024	25.930	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.031	0.044	26.069	0.022	0.022	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.036	-0.021	26.173	0.015	0.015	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.017	0.011	24.365	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.010	-0.002	19.871	0.010	0.010	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.009	-0.005	21.896	0.011	0.011	0.000	0.000	0.000	0.000
44	A	46	VAL	0	0.000	0.014	17.794	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.013	-0.020	19.290	0.068	0.068	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.054	-0.019	16.312	0.046	0.046	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.044	0.015	15.352	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.065	0.018	13.495	0.234	0.234	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.772	-0.853	11.513	-2.040	-2.040	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.074	-0.048	14.079	0.227	0.227	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.930	0.994	17.882	0.891	0.891	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.823	0.886	19.599	0.633	0.633	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.013	0.003	20.879	0.017	0.017	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.002	-0.012	23.281	0.030	0.030	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.018	0.007	27.087	0.008	0.008	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.038	0.001	23.703	0.027	0.027	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.005	0.004	26.862	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.786	-0.907	25.188	-0.566	-0.566	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.721	0.829	27.246	0.384	0.384	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.013	-0.002	22.298	0.003	0.003	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.041	0.008	21.506	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.021	0.007	17.329	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.021	-0.012	16.031	0.036	0.036	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.048	-0.006	11.475	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.025	0.001	13.231	0.093	0.093	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.011	0.005	11.840	0.087	0.087	0.000	0.000	0.000	0.000
67	A	69	ASN	0	-0.019	-0.019	6.617	-0.223	-0.223	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.014	0.011	9.187	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.038	0.045	10.347	0.101	0.101	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.075	-0.050	11.925	0.144	0.144	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.011	0.004	15.520	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.046	-0.018	17.992	0.095	0.095	0.000	0.000	0.000	0.000
73	A	75	ILE	0	0.029	0.016	21.760	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.022	-0.013	24.766	0.033	0.033	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.018	0.006	28.246	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.050	-0.023	26.790	0.009	0.009	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.004	-0.008	29.689	0.025	0.025	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.043	0.006	30.009	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.056	-0.023	30.437	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.778	-0.844	26.070	-0.406	-0.406	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.797	-0.879	25.402	-0.303	-0.303	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.010	-0.019	22.883	0.011	0.011	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.809	-0.860	19.133	-0.424	-0.424	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.030	-0.043	17.660	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.019	0.019	13.629	0.021	0.021	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.070	0.046	9.978	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.016	-0.006	4.304	0.303	0.414	-0.001	-0.007	-0.103	0.000
88	A	91	TRP	0	0.014	0.012	6.782	-0.222	-0.222	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.855	-0.923	2.503	-17.886	-14.567	1.646	-2.032	-2.933	-0.023
90	A	93	SER	0	-0.023	-0.042	4.485	0.629	0.692	-0.001	-0.002	-0.059	0.000
91	A	94	ASN	0	-0.096	-0.049	4.946	2.014	2.014	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.023	0.000	7.464	0.598	0.598	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.030	0.006	4.854	0.738	0.738	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.017	-0.009	6.713	-0.767	-0.767	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.003	0.012	2.465	-0.005	1.009	0.313	-0.413	-0.914	-0.002
96	A	98	PHE	0	-0.021	-0.024	5.865	0.310	0.310	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.029	0.020	8.766	0.081	0.081	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.022	-0.021	9.709	0.205	0.205	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.008	0.007	12.519	0.136	0.136	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.065	-0.040	15.180	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.849	0.901	17.738	0.349	0.349	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.056	-0.013	21.399	0.035	0.035	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.055	-0.037	23.273	0.019	0.019	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.000	-0.006	26.843	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.062	-0.038	29.953	0.018	0.018	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.021	0.019	32.113	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.014	-0.010	33.138	0.026	0.026	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.027	0.001	33.078	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.830	0.905	25.250	0.208	0.208	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.025	-0.013	29.892	0.013	0.013	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.048	0.026	27.736	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.020	-0.007	25.267	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.005	-0.004	28.605	0.012	0.012	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.015	0.005	25.804	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.024	-0.015	28.759	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.036	-0.004	26.266	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.009	-0.007	29.456	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.009	0.003	30.375	0.013	0.013	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.005	0.023	30.894	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.025	-0.038	33.421	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.022	-0.016	37.186	0.007	0.007	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.823	-0.878	40.223	0.098	0.098	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.782	-0.854	33.015	0.156	0.156	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.034	0.001	34.665	0.009	0.009	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.072	-0.028	37.748	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.056	-0.017	38.206	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.040	-0.020	36.405	0.011	0.011	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.862	0.924	32.540	-0.138	-0.138	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.012	-0.010	30.894	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.063	-0.057	28.204	0.020	0.020	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.008	0.021	26.081	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.032	0.005	26.988	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.063	-0.026	21.903	0.012	0.012	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.025	0.028	26.562	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.003	-0.005	23.709	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.001	-0.020	28.083	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.800	-0.896	30.629	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.003	0.020	25.164	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.010	-0.008	28.865	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.073	0.035	24.906	0.011	0.011	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.018	-0.007	25.976	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.028	-0.020	20.475	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.012	-0.008	20.802	0.017	0.017	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.001	0.006	14.599	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.008	-0.007	17.391	0.019	0.019	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.012	0.011	15.470	0.027	0.027	0.000	0.000	0.000	0.000
147	A	148	TRP	0	0.027	0.004	17.121	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.781	0.862	17.327	-0.217	-0.217	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.023	0.012	19.834	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.772	-0.872	21.743	0.369	0.369	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.020	-0.017	19.562	0.013	0.013	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.011	0.016	17.735	0.054	0.054	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.007	-0.014	13.440	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.016	-0.002	15.932	0.061	0.061	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.839	0.910	8.432	-1.231	-1.231	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.022	0.000	14.928	0.074	0.074	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.055	0.036	18.047	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.046	-0.010	16.536	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.888	-0.940	19.522	0.190	0.190	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.019	-0.008	19.481	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.047	-0.030	21.243	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.004	-0.002	22.612	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.042	-0.020	22.748	0.016	0.016	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.011	0.012	25.857	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.885	0.946	29.433	0.107	0.107	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.038	0.006	32.295	0.011	0.011	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.018	-0.007	34.864	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.001	0.020	36.341	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.020	-0.018	35.596	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.876	0.967	32.485	0.079	0.079	0.000	0.000	0.000	0.000
171	A	173	TYR	0	-0.043	-0.032	28.350	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.003	0.011	29.840	0.009	0.009	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.018	0.003	24.916	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.016	-0.019	25.973	0.015	0.015	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.019	0.022	21.152	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.009	-0.005	23.583	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.030	0.021	21.308	0.020	0.020	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.008	0.001	24.010	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.070	-0.031	24.960	0.036	0.036	0.000	0.000	0.000	0.000
180	A	182	THR	0	0.032	-0.007	27.171	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.036	0.012	30.157	0.011	0.011	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.847	-0.926	31.896	0.219	0.219	0.000	0.000	0.000	0.000
183	A	185	GLN	0	0.037	0.059	24.470	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	186	TRP	0	0.016	0.030	28.098	0.014	0.014	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.853	0.890	29.787	-0.172	-0.172	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.056	-0.036	29.155	0.004	0.004	0.000	0.000	0.000	0.000
187	A	189	HIS	1	0.818	0.901	23.785	-0.384	-0.384	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.972	0.981	28.171	-0.241	-0.241	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.067	-0.055	27.146	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.033	-0.030	23.873	0.043	0.043	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.010	-0.014	22.355	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.019	-0.010	17.517	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.048	0.001	20.018	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	197	THR	0	0.037	0.024	16.983	0.009	0.009	0.000	0.000	0.000	0.000
195	A	198	HIS	0	0.026	0.027	19.787	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.741	-0.819	20.547	-0.294	-0.294	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.014	0.000	21.046	0.006	0.006	0.000	0.000	0.000	0.000
198	A	203	SER	0	-0.016	-0.012	22.066	0.019	0.019	0.000	0.000	0.000	0.000
199	A	204	THR	0	-0.014	-0.018	19.328	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.023	0.000	22.213	0.012	0.012	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.778	-0.871	21.520	0.222	0.222	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.844	0.921	24.657	-0.067	-0.067	0.000	0.000	0.000	0.000
203	A	208	THR	0	0.032	0.005	25.878	0.027	0.027	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.007	0.011	27.876	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.015	0.000	29.184	0.021	0.021	0.000	0.000	0.000	0.000
206	A	211	PRO	0	-0.031	-0.005	30.747	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	212	THR	0	0.016	0.013	33.671	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.814	-0.868	37.193	0.163	0.163	0.000	0.000	0.000	0.000
209	A	214	CYS	0	-0.022	-0.007	40.284	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	215	SER	0	-0.050	-0.040	42.615	-0.008	-0.008	0.000	0.000	0.000	0.000

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