FMO DATABASE

FMODB ID: 49MVN

Calculation Name: 5ILA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ILA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FL12

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2094067.804267
FMO2-HF: Nuclear repulsion	2018544.164987
FMO2-HF: Total energy	-75523.63928
FMO2-MP2: Total energy	-75744.958564

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:124:SER)

Summations of interaction energy for fragment #1(A:124:SER)

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.
-11.194	-4.897	2.892	-3.115	-6.071	0.003

Interaction energy analysis for fragmet #1(A:124:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / 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	126	ASP	-1	-0.847	-0.924	3.541	-2.045	0.025	-0.002	-0.882	-1.185	0.002
4	A	127	ALA	0	0.022	0.039	3.267	0.194	0.729	0.037	-0.164	-0.408	0.000
5	A	128	VAL	0	-0.019	0.003	4.862	0.479	0.618	-0.001	-0.026	-0.111	0.000
6	A	129	VAL	0	-0.005	0.006	7.188	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	130	LYS	1	0.859	0.940	10.724	-0.095	-0.095	0.000	0.000	0.000	0.000
8	A	131	VAL	0	-0.021	-0.019	14.228	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	132	PHE	0	-0.036	-0.023	16.796	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	133	CYS	0	0.006	0.007	20.444	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	134	VAL	0	-0.029	-0.014	23.338	0.000	0.000	0.000	0.000	0.000	0.000
12	A	135	HIS	0	0.063	0.036	25.802	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	136	THR	0	-0.017	-0.029	27.695	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	137	GLU	-1	-0.771	-0.822	30.938	0.040	0.040	0.000	0.000	0.000	0.000
15	A	138	PRO	0	0.095	0.045	30.939	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	139	ASN	0	0.007	0.005	33.650	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	140	PHE	0	-0.020	-0.020	36.780	0.001	0.001	0.000	0.000	0.000	0.000
18	A	141	SER	0	0.005	0.008	38.048	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	142	LEU	0	0.040	0.008	39.654	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	143	PRO	0	-0.007	-0.003	43.318	0.000	0.000	0.000	0.000	0.000	0.000
21	A	144	TRP	0	0.033	0.017	45.272	0.000	0.000	0.000	0.000	0.000	0.000
22	A	145	GLN	0	-0.044	-0.011	41.880	0.000	0.000	0.000	0.000	0.000	0.000
23	A	146	ARG	1	0.978	0.980	39.241	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	147	LYS	1	0.873	0.946	36.056	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	148	ARG	1	0.827	0.891	33.547	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	149	GLN	0	0.018	-0.004	31.752	0.000	0.000	0.000	0.000	0.000	0.000
27	A	150	TYR	0	-0.065	-0.047	27.639	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	151	SER	0	0.003	0.001	24.733	0.000	0.000	0.000	0.000	0.000	0.000
29	A	152	SER	0	-0.006	-0.002	23.558	0.002	0.002	0.000	0.000	0.000	0.000
30	A	153	GLY	0	0.001	-0.007	20.169	0.000	0.000	0.000	0.000	0.000	0.000
31	A	154	SER	0	0.003	0.023	16.526	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	155	SER	0	0.003	-0.002	11.699	0.004	0.004	0.000	0.000	0.000	0.000
33	A	156	GLY	0	0.060	0.043	11.612	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	157	PHE	0	-0.025	-0.015	6.564	0.094	0.094	0.000	0.000	0.000	0.000
35	A	158	ILE	0	0.009	0.019	6.896	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	159	ILE	0	0.012	0.003	6.667	0.262	0.262	0.000	0.000	0.000	0.000
37	A	160	GLY	0	0.028	0.004	8.944	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	161	GLY	0	0.006	-0.006	11.167	0.012	0.012	0.000	0.000	0.000	0.000
39	A	162	ARG	1	0.794	0.892	13.144	0.014	0.014	0.000	0.000	0.000	0.000
40	A	163	ARG	1	0.869	0.925	12.569	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	164	VAL	0	-0.022	-0.016	10.773	0.026	0.026	0.000	0.000	0.000	0.000
42	A	165	LEU	0	0.014	0.032	10.781	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	166	THR	0	-0.003	-0.032	12.078	0.036	0.036	0.000	0.000	0.000	0.000
44	A	167	ASN	0	-0.035	-0.016	14.491	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	168	ALA	0	-0.001	0.006	17.488	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	169	HIS	1	0.890	0.911	19.667	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	170	SER	0	-0.071	-0.045	19.240	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	171	VAL	0	-0.047	-0.030	19.521	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	172	GLU	-1	-0.890	-0.925	22.517	0.048	0.048	0.000	0.000	0.000	0.000
50	A	173	HIS	0	-0.045	-0.023	25.785	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	174	HIS	0	0.007	0.004	27.468	0.003	0.003	0.000	0.000	0.000	0.000
52	A	175	THR	0	-0.036	-0.014	26.755	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	176	GLN	0	0.030	0.022	25.171	0.003	0.003	0.000	0.000	0.000	0.000
54	A	177	VAL	0	0.058	0.017	19.225	0.001	0.001	0.000	0.000	0.000	0.000
55	A	178	LYS	1	0.876	0.935	20.114	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	179	LEU	0	0.010	0.014	13.762	0.011	0.011	0.000	0.000	0.000	0.000
57	A	180	LYS	1	0.866	0.945	14.863	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	181	LYS	1	0.912	0.955	10.913	0.076	0.076	0.000	0.000	0.000	0.000
59	A	182	ARG	1	0.871	0.926	6.452	-0.258	-0.258	0.000	0.000	0.000	0.000
60	A	183	GLY	0	-0.037	-0.011	11.217	0.034	0.034	0.000	0.000	0.000	0.000
61	A	184	SER	0	0.037	0.020	13.485	0.006	0.006	0.000	0.000	0.000	0.000
62	A	185	ASP	-1	-0.894	-0.950	16.437	0.082	0.082	0.000	0.000	0.000	0.000
63	A	186	THR	0	-0.022	-0.006	18.083	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	187	LYS	1	0.860	0.932	17.795	-0.069	-0.069	0.000	0.000	0.000	0.000
65	A	188	TYR	0	0.044	0.021	15.926	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	189	LEU	0	-0.064	-0.030	19.128	0.008	0.008	0.000	0.000	0.000	0.000
67	A	190	ALA	0	0.011	0.006	17.914	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	191	THR	0	-0.052	-0.027	19.534	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	192	VAL	0	0.007	-0.016	19.964	0.008	0.008	0.000	0.000	0.000	0.000
70	A	193	LEU	0	-0.051	-0.009	18.329	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	194	ALA	0	0.021	0.007	21.091	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	195	ILE	0	-0.009	-0.007	21.008	0.013	0.013	0.000	0.000	0.000	0.000
73	A	196	GLY	0	-0.010	0.006	21.656	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	197	THR	0	-0.028	-0.040	23.055	0.000	0.000	0.000	0.000	0.000	0.000
75	A	198	GLU	-1	-0.886	-0.927	24.962	0.025	0.025	0.000	0.000	0.000	0.000
76	A	199	CYS	0	-0.051	-0.023	20.599	0.002	0.002	0.000	0.000	0.000	0.000
77	A	200	ASP	-1	-0.713	-0.832	20.130	0.086	0.086	0.000	0.000	0.000	0.000
78	A	201	ILE	0	-0.009	-0.008	15.738	0.019	0.019	0.000	0.000	0.000	0.000
79	A	202	ALA	0	0.033	0.009	17.217	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	203	LEU	0	-0.034	-0.004	15.147	0.029	0.029	0.000	0.000	0.000	0.000
81	A	204	LEU	0	-0.022	-0.021	15.540	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	205	THR	0	0.043	-0.003	15.671	0.004	0.004	0.000	0.000	0.000	0.000
83	A	206	VAL	0	0.033	0.022	15.685	0.002	0.002	0.000	0.000	0.000	0.000
84	A	207	THR	0	-0.007	-0.005	17.874	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	208	ASP	-1	-0.855	-0.930	18.783	0.001	0.001	0.000	0.000	0.000	0.000
86	A	209	ASP	-1	-0.773	-0.881	17.695	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	210	GLU	-1	-0.878	-0.933	16.585	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	211	PHE	0	-0.082	-0.055	12.209	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	212	TRP	0	-0.054	-0.033	11.170	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	213	GLU	-1	-0.943	-0.953	11.682	-0.089	-0.089	0.000	0.000	0.000	0.000
91	A	214	GLY	0	-0.046	-0.016	11.561	0.002	0.002	0.000	0.000	0.000	0.000
92	A	215	VAL	0	-0.018	-0.016	6.385	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	216	SER	0	-0.034	-0.008	4.916	0.177	0.177	0.000	0.000	0.000	0.000
94	A	217	PRO	0	-0.029	-0.007	4.010	-0.922	-0.670	0.000	-0.055	-0.197	0.000
95	A	218	VAL	0	-0.031	-0.018	2.794	-1.563	-0.295	0.402	-0.496	-1.173	0.004
96	A	219	GLU	-1	-0.904	-0.951	4.413	-0.996	-0.923	0.000	-0.025	-0.048	0.000
97	A	220	PHE	0	-0.019	-0.019	6.346	-0.055	-0.055	0.000	0.000	0.000	0.000
98	A	221	GLY	0	-0.005	-0.008	8.843	-0.136	-0.136	0.000	0.000	0.000	0.000
99	A	222	ASP	-1	-0.928	-0.957	10.427	-0.251	-0.251	0.000	0.000	0.000	0.000
100	A	223	LEU	0	-0.031	-0.016	13.063	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	224	PRO	0	-0.007	0.014	13.603	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	225	ALA	0	-0.016	-0.016	15.474	0.033	0.033	0.000	0.000	0.000	0.000
103	A	226	LEU	0	-0.001	-0.024	18.238	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	227	GLN	0	-0.058	-0.041	20.104	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	228	ASP	-1	-0.823	-0.878	14.722	-0.210	-0.210	0.000	0.000	0.000	0.000
106	A	229	ALA	0	-0.030	-0.015	14.020	0.022	0.022	0.000	0.000	0.000	0.000
107	A	230	VAL	0	-0.027	-0.031	10.908	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	231	THR	0	-0.051	-0.025	6.904	0.104	0.104	0.000	0.000	0.000	0.000
109	A	232	VAL	0	0.019	0.012	8.196	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	233	VAL	0	-0.026	-0.004	4.672	-0.017	0.046	-0.001	-0.007	-0.055	0.000
111	A	234	GLY	0	0.034	0.004	7.900	0.061	0.061	0.000	0.000	0.000	0.000
112	A	235	TYR	0	-0.070	-0.045	10.122	0.016	0.016	0.000	0.000	0.000	0.000
113	A	236	PRO	0	0.073	0.047	13.656	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	237	ILE	0	0.005	-0.021	16.738	0.001	0.001	0.000	0.000	0.000	0.000
115	A	238	GLY	0	-0.014	-0.004	19.838	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	239	GLY	0	0.007	0.018	19.154	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	240	ASP	-1	-0.839	-0.953	16.749	0.116	0.116	0.000	0.000	0.000	0.000
118	A	241	THR	0	-0.038	-0.014	14.452	0.005	0.005	0.000	0.000	0.000	0.000
119	A	242	ILE	0	-0.012	-0.019	7.866	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	243	SER	0	-0.032	-0.014	11.205	0.013	0.013	0.000	0.000	0.000	0.000
121	A	244	VAL	0	-0.026	-0.027	7.555	0.029	0.029	0.000	0.000	0.000	0.000
122	A	245	THR	0	-0.022	0.002	9.921	0.002	0.002	0.000	0.000	0.000	0.000
123	A	246	SER	0	0.009	-0.001	11.421	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	247	GLY	0	0.040	0.016	13.236	0.031	0.031	0.000	0.000	0.000	0.000
125	A	248	VAL	0	-0.005	0.011	14.698	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	249	VAL	0	-0.013	0.001	15.632	0.024	0.024	0.000	0.000	0.000	0.000
127	A	250	SER	0	0.022	0.003	18.070	0.002	0.002	0.000	0.000	0.000	0.000
128	A	251	ARG	1	0.775	0.858	21.129	0.009	0.009	0.000	0.000	0.000	0.000
129	A	252	MET	0	-0.002	0.000	20.288	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	253	GLU	-1	-0.874	-0.902	22.366	0.004	0.004	0.000	0.000	0.000	0.000
131	A	254	ILE	0	-0.004	-0.017	23.249	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	255	LEU	0	0.022	0.026	25.445	0.002	0.002	0.000	0.000	0.000	0.000
133	A	256	SER	0	0.015	-0.011	27.335	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	257	TYR	0	-0.035	-0.031	25.880	0.003	0.003	0.000	0.000	0.000	0.000
135	A	258	VAL	0	-0.029	-0.025	32.100	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	259	HIS	0	0.017	-0.003	31.127	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	260	GLY	0	-0.004	0.011	33.750	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	261	SER	0	-0.050	-0.011	28.814	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	262	THR	0	-0.011	-0.020	26.510	0.001	0.001	0.000	0.000	0.000	0.000
140	A	263	GLU	-1	-0.828	-0.881	22.237	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	264	LEU	0	-0.007	0.002	17.434	0.003	0.003	0.000	0.000	0.000	0.000
142	A	265	LEU	0	0.005	0.001	20.898	0.007	0.007	0.000	0.000	0.000	0.000
143	A	266	GLY	0	0.028	-0.004	19.657	0.012	0.012	0.000	0.000	0.000	0.000
144	A	267	LEU	0	-0.009	0.004	15.054	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	268	GLN	0	0.040	0.026	18.701	0.017	0.017	0.000	0.000	0.000	0.000
146	A	269	ILE	0	-0.011	-0.011	14.404	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	270	ASP	-1	-0.900	-0.936	18.319	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	271	ALA	0	0.045	0.015	16.462	0.003	0.003	0.000	0.000	0.000	0.000
149	A	272	ALA	0	0.014	0.017	18.548	0.002	0.002	0.000	0.000	0.000	0.000
150	A	273	ILE	0	-0.044	-0.017	14.828	0.008	0.008	0.000	0.000	0.000	0.000
151	A	274	ASN	0	0.037	0.009	16.870	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	275	SER	0	0.073	0.021	17.352	0.012	0.012	0.000	0.000	0.000	0.000
153	A	276	GLY	0	-0.063	-0.025	17.559	0.003	0.003	0.000	0.000	0.000	0.000
154	A	277	ASN	0	-0.021	-0.005	12.582	0.017	0.017	0.000	0.000	0.000	0.000
155	A	278	SER	0	0.023	0.016	13.466	0.018	0.018	0.000	0.000	0.000	0.000
156	A	279	GLY	0	-0.017	-0.009	13.642	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	280	GLY	0	0.014	0.009	9.893	0.061	0.061	0.000	0.000	0.000	0.000
158	A	281	PRO	0	-0.026	0.003	5.324	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	282	ALA	0	0.035	0.012	7.765	-0.172	-0.172	0.000	0.000	0.000	0.000
160	A	283	PHE	0	-0.028	-0.030	2.704	-3.608	-2.213	2.453	-1.264	-2.585	-0.002
161	A	284	ASN	0	0.099	0.043	6.693	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	285	ASP	-1	-0.812	-0.911	8.029	-0.814	-0.814	0.000	0.000	0.000	0.000
163	A	286	LYS	1	0.845	0.925	8.992	0.363	0.363	0.000	0.000	0.000	0.000
164	A	287	GLY	0	-0.020	-0.009	4.913	-0.139	-0.139	0.000	0.000	0.000	0.000
165	A	288	LYS	1	0.839	0.928	3.477	-0.977	-0.524	0.005	-0.195	-0.263	-0.001
166	A	289	CYS	0	-0.082	-0.027	5.160	-0.099	-0.050	-0.001	-0.001	-0.046	0.000
167	A	290	VAL	0	0.010	-0.007	6.288	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	291	GLY	0	0.045	0.008	9.397	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	292	ILE	0	-0.060	-0.014	9.856	0.103	0.103	0.000	0.000	0.000	0.000
170	A	293	ALA	0	0.023	0.012	11.692	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	294	PHE	0	-0.001	-0.017	13.344	0.025	0.025	0.000	0.000	0.000	0.000
172	A	295	GLN	0	0.018	0.017	17.023	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	296	SER	0	-0.028	-0.020	19.766	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	297	LEU	0	0.015	0.009	23.131	0.001	0.001	0.000	0.000	0.000	0.000
175	A	298	LYS	1	0.950	0.973	25.695	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	299	HIS	0	-0.070	-0.026	25.908	0.002	0.002	0.000	0.000	0.000	0.000
177	A	300	GLU	-1	-0.876	-0.917	25.424	0.050	0.050	0.000	0.000	0.000	0.000
178	A	301	ASP	-1	-0.895	-0.959	22.746	0.049	0.049	0.000	0.000	0.000	0.000
179	A	302	ALA	0	-0.002	-0.001	24.305	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	303	GLU	-1	-0.941	-0.987	25.488	0.012	0.012	0.000	0.000	0.000	0.000
181	A	304	ASN	0	-0.116	-0.065	22.129	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	305	ILE	0	-0.002	0.014	21.950	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	306	GLY	0	0.038	0.025	18.315	0.010	0.010	0.000	0.000	0.000	0.000
184	A	307	TYR	0	-0.028	-0.008	18.391	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	308	VAL	0	0.006	-0.003	12.767	0.014	0.014	0.000	0.000	0.000	0.000
186	A	309	ILE	0	-0.010	0.009	15.180	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	310	PRO	0	0.021	0.026	14.364	0.024	0.024	0.000	0.000	0.000	0.000
188	A	311	THR	0	0.082	0.005	11.781	0.015	0.015	0.000	0.000	0.000	0.000
189	A	312	PRO	0	0.001	0.014	14.593	0.012	0.012	0.000	0.000	0.000	0.000
190	A	313	VAL	0	0.044	0.028	18.088	0.003	0.003	0.000	0.000	0.000	0.000
191	A	314	ILE	0	-0.023	-0.006	12.281	0.010	0.010	0.000	0.000	0.000	0.000
192	A	315	VAL	0	-0.024	-0.020	15.722	0.002	0.002	0.000	0.000	0.000	0.000
193	A	316	HIS	0	-0.008	-0.019	17.743	0.000	0.000	0.000	0.000	0.000	0.000
194	A	317	PHE	0	-0.019	-0.001	17.422	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	318	ILE	0	-0.020	-0.013	14.744	0.001	0.001	0.000	0.000	0.000	0.000
196	A	319	GLN	0	-0.002	-0.005	19.334	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	320	ASP	-1	-0.869	-0.930	22.167	0.014	0.014	0.000	0.000	0.000	0.000
198	A	321	TYR	0	-0.069	-0.021	20.452	0.000	0.000	0.000	0.000	0.000	0.000
199	A	322	GLU	-1	-0.881	-0.924	19.611	0.027	0.027	0.000	0.000	0.000	0.000
200	A	323	LYS	1	0.814	0.917	23.755	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:124:SER)