FMO DATABASE

FMODB ID: J2N19

Calculation Name: 2R2C-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2R2C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9S3Q1

Base Structure: X-ray

Registration Date: 2025-07-09

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1018753.982284
FMO2-HF: Nuclear repulsion	971083.438653
FMO2-HF: Total energy	-47670.543632
FMO2-MP2: Total energy	-47811.593318

3D Structure Molmil

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:36:LYS)

Summations of interaction energy for fragment #1(A:36:LYS)

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.
-2.01	0.967	0.066	-1.485	-1.557	0.005

Interaction energy analysis for fragmet #1(A:36:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.164 / q_NPA : 0.046

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].
4	A	37	SER	0	0.018	0.076	3.861	0.639	1.480	0.002	-0.513	-0.329	0.002
5	A	38	TYR	0	-0.047	-0.116	3.864	-1.471	0.640	-0.015	-1.260	-0.837	0.005
6	A	38	TYR	0	-0.021	0.095	3.697	-0.858	-0.833	0.079	0.288	-0.391	-0.002
7	A	39	LYS	0	0.152	-0.040	6.855	0.059	0.059	0.000	0.000	0.000	0.000
8	A	39	LYS	1	0.756	1.000	11.492	0.688	0.688	0.000	0.000	0.000	0.000
9	A	40	THR	0	0.003	-0.113	10.676	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	40	THR	0	-0.041	0.074	11.246	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	41	TRP	0	0.090	-0.076	12.957	0.067	0.067	0.000	0.000	0.000	0.000
12	A	41	TRP	0	-0.028	0.099	16.684	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	42	ASP	0	0.013	-0.091	16.482	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	42	ASP	-1	-0.881	-0.811	15.595	-0.636	-0.636	0.000	0.000	0.000	0.000
15	A	43	VAL	0	0.060	-0.115	18.656	0.003	0.003	0.000	0.000	0.000	0.000
16	A	43	VAL	0	-0.029	0.125	22.590	0.001	0.001	0.000	0.000	0.000	0.000
17	A	44	PRO	0	-0.026	-0.119	22.240	0.001	0.001	0.000	0.000	0.000	0.000
18	A	45	ILE	0	-0.035	-0.017	24.655	0.012	0.012	0.000	0.000	0.000	0.000
19	A	45	ILE	0	0.042	0.038	24.929	0.001	0.001	0.000	0.000	0.000	0.000
20	A	53	ALA	0	0.172	0.019	35.427	0.000	0.000	0.000	0.000	0.000	0.000
21	A	53	ALA	0	-0.108	0.104	35.590	0.000	0.000	0.000	0.000	0.000	0.000
22	A	54	LYS	0	0.014	-0.120	36.252	0.007	0.007	0.000	0.000	0.000	0.000
23	A	54	LYS	1	0.772	0.989	35.198	0.137	0.137	0.000	0.000	0.000	0.000
24	A	55	ILE	0	0.099	-0.080	35.994	0.011	0.011	0.000	0.000	0.000	0.000
25	A	55	ILE	0	-0.079	0.092	33.423	0.000	0.000	0.000	0.000	0.000	0.000
26	A	56	ASN	0	0.034	-0.097	34.317	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	56	ASN	0	-0.149	0.048	34.049	0.010	0.010	0.000	0.000	0.000	0.000
28	A	57	ILE	0	0.130	-0.099	31.083	0.013	0.013	0.000	0.000	0.000	0.000
29	A	57	ILE	0	-0.119	0.104	29.286	0.001	0.001	0.000	0.000	0.000	0.000
30	A	58	PHE	0	0.078	-0.100	31.998	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	58	PHE	0	-0.111	0.080	33.915	0.003	0.003	0.000	0.000	0.000	0.000
32	A	59	ALA	0	0.099	-0.103	28.856	0.007	0.007	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.029	0.114	28.306	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	60	VAL	0	0.029	-0.120	29.971	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	60	VAL	0	-0.049	0.120	31.174	0.002	0.002	0.000	0.000	0.000	0.000
36	A	61	ALA	0	0.095	-0.089	26.086	0.011	0.011	0.000	0.000	0.000	0.000
37	A	61	ALA	0	-0.029	0.116	25.376	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	62	GLU	0	0.044	-0.098	27.254	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	62	GLU	-1	-0.881	-0.804	29.234	-0.155	-0.155	0.000	0.000	0.000	0.000
40	A	63	TYR	0	0.090	-0.103	25.715	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	63	TYR	0	-0.111	0.084	20.849	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	64	THR	0	0.016	-0.083	26.476	0.013	0.013	0.000	0.000	0.000	0.000
43	A	64	THR	0	-0.051	0.069	27.680	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	65	ASP	0	0.047	-0.094	26.787	0.019	0.019	0.000	0.000	0.000	0.000
45	A	65	ASP	-1	-0.832	-0.814	24.984	-0.170	-0.170	0.000	0.000	0.000	0.000
46	A	66	THR	0	-0.021	-0.098	24.742	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	66	THR	0	-0.022	0.052	23.152	0.005	0.005	0.000	0.000	0.000	0.000
48	A	67	GLN	0	0.082	-0.051	21.016	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	67	GLN	0	-0.164	0.051	18.106	0.018	0.018	0.000	0.000	0.000	0.000
50	A	68	LYS	0	0.076	-0.097	21.269	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	68	LYS	1	0.740	1.000	20.683	0.240	0.240	0.000	0.000	0.000	0.000
52	A	69	ILE	0	0.065	-0.083	23.806	0.019	0.019	0.000	0.000	0.000	0.000
53	A	69	ILE	0	-0.077	0.107	21.327	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	70	LYS	0	0.158	-0.079	24.885	0.003	0.003	0.000	0.000	0.000	0.000
55	A	70	LYS	1	0.741	0.997	29.108	0.157	0.157	0.000	0.000	0.000	0.000
56	A	71	VAL	0	0.014	-0.118	26.502	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	71	VAL	0	-0.065	0.117	24.758	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	72	THR	0	0.025	-0.092	27.855	0.005	0.005	0.000	0.000	0.000	0.000
59	A	72	THR	0	-0.034	0.067	31.527	0.005	0.005	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.072	-0.092	29.809	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.053	0.104	27.652	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	74	LYS	0	0.115	-0.095	30.972	0.007	0.007	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.740	0.998	35.229	0.120	0.120	0.000	0.000	0.000	0.000
64	A	75	GLY	0	0.029	-0.085	33.844	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	76	LYS	0	0.080	-0.005	34.981	0.007	0.007	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.726	0.990	38.594	0.106	0.106	0.000	0.000	0.000	0.000
67	A	77	ILE	0	0.175	-0.074	38.174	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.105	0.106	38.368	0.000	0.000	0.000	0.000	0.000	0.000
69	A	78	LEU	0	-0.001	-0.138	39.669	0.004	0.004	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.087	0.133	38.777	0.001	0.001	0.000	0.000	0.000	0.000
71	A	79	GLU	0	0.108	-0.126	41.864	0.001	0.001	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.913	-0.798	45.515	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	80	GLY	0	-0.046	-0.114	45.626	0.000	0.000	0.000	0.000	0.000	0.000
74	A	81	ASN	0	0.083	0.051	43.124	0.004	0.004	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.129	0.059	40.453	0.003	0.003	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.036	-0.114	42.363	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.040	0.065	42.800	0.000	0.000	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.096	-0.121	37.950	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.054	0.128	34.590	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.000	-0.091	36.180	0.005	0.005	0.000	0.000	0.000	0.000
81	A	85	LYS	0	0.145	0.049	36.063	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.730	0.985	34.530	0.106	0.106	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.006	-0.102	32.253	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.001	0.060	32.257	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	MET	0	0.054	-0.106	28.693	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.092	0.124	27.309	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.128	-0.081	28.186	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.097	0.093	28.071	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.086	-0.113	23.798	0.012	0.012	0.000	0.000	0.000	0.000
90	A	89	GLN	0	-0.113	0.110	21.322	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	90	VAL	0	0.065	-0.110	22.964	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	90	VAL	0	-0.096	0.093	22.642	0.003	0.003	0.000	0.000	0.000	0.000
93	A	91	TYR	0	0.054	-0.108	18.537	0.009	0.009	0.000	0.000	0.000	0.000
94	A	91	TYR	0	-0.108	0.063	17.497	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.175	-0.058	17.669	0.029	0.029	0.000	0.000	0.000	0.000
96	A	92	LEU	0	-0.117	0.090	16.077	0.005	0.005	0.000	0.000	0.000	0.000
97	A	93	LEU	0	-0.009	-0.152	15.233	-0.084	-0.084	0.000	0.000	0.000	0.000
98	A	93	LEU	0	-0.069	0.127	15.835	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	94	GLU	0	0.159	-0.080	13.490	0.112	0.112	0.000	0.000	0.000	0.000
100	A	94	GLU	-1	-0.876	-0.775	12.094	-1.051	-1.051	0.000	0.000	0.000	0.000
101	A	95	ASP	0	0.074	-0.097	13.322	-0.169	-0.169	0.000	0.000	0.000	0.000
102	A	95	ASP	-1	-0.912	-0.798	16.415	-0.604	-0.604	0.000	0.000	0.000	0.000
103	A	96	LYS	0	-0.084	-0.135	11.027	0.080	0.080	0.000	0.000	0.000	0.000
104	A	96	LYS	1	0.870	0.918	9.074	0.974	0.974	0.000	0.000	0.000	0.000
105	A	114	ASN	0	0.185	0.065	14.052	0.058	0.058	0.000	0.000	0.000	0.000
106	A	114	ASN	0	-0.149	0.031	13.003	0.019	0.019	0.000	0.000	0.000	0.000
107	A	115	HIS	0	0.078	-0.098	13.371	-0.149	-0.149	0.000	0.000	0.000	0.000
108	A	115	HIS	0	-0.120	0.076	16.110	0.006	0.006	0.000	0.000	0.000	0.000
109	A	116	VAL	0	0.096	-0.096	10.415	0.074	0.074	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.120	0.093	8.500	-0.090	-0.090	0.000	0.000	0.000	0.000
111	A	117	LEU	0	0.104	-0.116	11.677	0.126	0.126	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.104	0.098	12.270	0.015	0.015	0.000	0.000	0.000	0.000
113	A	118	ARG	0	-0.019	-0.143	11.159	-0.209	-0.209	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.721	1.018	10.191	0.973	0.973	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.042	-0.101	12.823	0.029	0.029	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.164	0.030	15.717	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.107	0.109	17.615	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.051	-0.120	18.532	0.033	0.033	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.118	0.096	19.673	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.075	-0.081	21.390	0.022	0.022	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.086	0.060	23.991	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.044	-0.091	21.883	0.023	0.023	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.121	0.009	20.381	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.067	0.093	18.867	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.004	-0.105	21.219	0.019	0.019	0.000	0.000	0.000	0.000
126	A	125	TRP	0	-0.061	0.100	22.948	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.079	-0.051	23.479	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	127	GLU	0	0.052	-0.002	25.243	0.011	0.011	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.860	-0.776	28.841	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	128	GLU	0	0.205	-0.063	29.049	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	128	GLU	-1	-0.917	-0.788	33.195	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	129	PHE	0	0.057	-0.114	32.233	0.000	0.000	0.000	0.000	0.000	0.000
133	A	129	PHE	0	-0.076	0.097	31.841	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	130	VAL	0	0.050	-0.123	33.269	0.006	0.006	0.000	0.000	0.000	0.000
135	A	130	VAL	0	-0.105	0.105	35.734	0.001	0.001	0.000	0.000	0.000	0.000
136	A	131	ASN	0	0.174	-0.041	36.812	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	131	ASN	0	-0.063	0.075	39.769	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	132	LEU	0	-0.011	-0.100	38.420	0.004	0.004	0.000	0.000	0.000	0.000
139	A	132	LEU	0	-0.078	0.087	39.982	0.001	0.001	0.000	0.000	0.000	0.000
140	A	133	LYS	0	0.134	-0.075	37.036	0.004	0.004	0.000	0.000	0.000	0.000
141	A	133	LYS	1	0.792	1.036	33.375	0.134	0.134	0.000	0.000	0.000	0.000
142	A	134	ASP	0	0.043	-0.109	35.600	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	134	ASP	-1	-0.924	-0.818	36.326	-0.120	-0.120	0.000	0.000	0.000	0.000
144	A	135	TYR	0	0.015	-0.128	31.602	0.009	0.009	0.000	0.000	0.000	0.000
145	A	135	TYR	0	-0.138	0.063	30.760	0.000	0.000	0.000	0.000	0.000	0.000
146	A	136	LEU	0	0.144	-0.092	30.982	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	136	LEU	0	-0.130	0.092	30.895	0.002	0.002	0.000	0.000	0.000	0.000
148	A	137	TYR	0	-0.003	-0.114	26.886	0.012	0.012	0.000	0.000	0.000	0.000
149	A	137	TYR	0	-0.076	0.059	26.186	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	138	THR	0	0.016	-0.083	26.337	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	138	THR	0	-0.030	0.077	26.829	0.003	0.003	0.000	0.000	0.000	0.000
152	A	139	TYR	0	0.067	-0.097	22.000	0.009	0.009	0.000	0.000	0.000	0.000
153	A	139	TYR	0	-0.040	0.111	17.396	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	140	ALA	0	0.123	-0.097	20.586	0.012	0.012	0.000	0.000	0.000	0.000
155	A	140	ALA	0	-0.089	0.114	19.969	0.006	0.006	0.000	0.000	0.000	0.000
156	A	141	VAL	0	0.052	-0.122	17.482	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	141	VAL	0	-0.063	0.123	16.945	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	142	GLU	0	0.042	-0.106	15.424	0.053	0.053	0.000	0.000	0.000	0.000
159	A	142	GLU	-1	-0.855	-0.796	14.632	-0.272	-0.272	0.000	0.000	0.000	0.000
160	A	143	PRO	0	0.049	-0.065	12.335	-0.113	-0.113	0.000	0.000	0.000	0.000
161	A	144	LEU	0	0.096	-0.017	7.872	0.156	0.156	0.000	0.000	0.000	0.000
162	A	144	LEU	0	-0.070	0.102	6.131	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	145	SER	0	-0.009	-0.108	8.683	0.098	0.098	0.000	0.000	0.000	0.000
164	A	145	SER	0	-0.042	0.075	8.163	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	146	GLY	0	0.012	-0.091	7.996	0.090	0.090	0.000	0.000	0.000	0.000
166	A	147	MET	0	0.033	0.003	10.267	0.121	0.121	0.000	0.000	0.000	0.000
167	A	147	MET	0	-0.079	0.094	8.755	-0.161	-0.161	0.000	0.000	0.000	0.000
168	A	148	SER	0	0.053	-0.051	11.441	0.043	0.043	0.000	0.000	0.000	0.000
169	A	148	SER	0	-0.015	0.072	15.710	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	149	PHE	0	0.066	-0.108	14.202	-0.105	-0.105	0.000	0.000	0.000	0.000
171	A	149	PHE	0	-0.040	0.129	16.625	0.003	0.003	0.000	0.000	0.000	0.000
172	A	150	VAL	0	0.022	-0.115	16.456	0.058	0.058	0.000	0.000	0.000	0.000
173	A	150	VAL	0	-0.114	0.084	16.711	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	151	ALA	0	0.181	-0.073	18.131	-0.063	-0.063	0.000	0.000	0.000	0.000
175	A	151	ALA	0	-0.058	0.113	21.956	0.009	0.009	0.000	0.000	0.000	0.000
176	A	152	GLU	0	0.038	-0.149	20.589	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	152	GLU	-1	-0.915	-0.819	21.395	-0.284	-0.284	0.000	0.000	0.000	0.000
178	A	153	ASN	0	0.058	-0.064	16.906	0.020	0.020	0.000	0.000	0.000	0.000
179	A	153	ASN	0	-0.129	0.056	16.117	0.006	0.006	0.000	0.000	0.000	0.000
180	A	154	TYR	0	0.075	-0.086	17.201	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	154	TYR	0	-0.148	0.039	13.194	0.025	0.025	0.000	0.000	0.000	0.000
182	A	155	SER	0	-0.041	-0.085	18.391	0.053	0.053	0.000	0.000	0.000	0.000
183	A	155	SER	0	0.007	0.085	18.828	0.003	0.003	0.000	0.000	0.000	0.000
184	A	156	ILE	0	0.070	-0.105	19.477	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	156	ILE	0	-0.087	0.093	20.970	0.007	0.007	0.000	0.000	0.000	0.000
186	A	157	VAL	0	0.147	-0.078	21.165	0.026	0.026	0.000	0.000	0.000	0.000
187	A	157	VAL	0	-0.089	0.117	20.022	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	158	ALA	0	0.122	-0.104	22.620	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	158	ALA	0	-0.092	0.094	25.831	0.005	0.005	0.000	0.000	0.000	0.000
190	A	159	PHE	0	0.017	-0.094	25.241	0.010	0.010	0.000	0.000	0.000	0.000
191	A	159	PHE	0	-0.074	0.088	21.471	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	160	VAL	0	0.122	-0.096	26.636	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	160	VAL	0	-0.088	0.105	30.333	0.002	0.002	0.000	0.000	0.000	0.000
194	A	161	TYR	0	0.049	-0.096	27.558	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	161	TYR	0	-0.153	0.043	25.258	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	162	ASP	0	0.142	-0.091	29.010	0.005	0.005	0.000	0.000	0.000	0.000
197	A	162	ASP	-1	-0.821	-0.737	31.192	-0.134	-0.134	0.000	0.000	0.000	0.000
198	A	163	VAL	0	0.058	-0.083	29.665	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	163	VAL	0	-0.101	0.089	30.481	0.002	0.002	0.000	0.000	0.000	0.000
200	A	164	GLN	0	0.015	-0.126	30.611	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	164	GLN	0	-0.118	0.060	32.051	0.009	0.009	0.000	0.000	0.000	0.000
202	A	165	THR	0	-0.012	-0.102	31.094	0.003	0.003	0.000	0.000	0.000	0.000
203	A	165	THR	0	-0.050	0.049	32.177	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	166	PHE	0	0.034	-0.073	26.903	0.000	0.000	0.000	0.000	0.000	0.000
205	A	166	PHE	0	-0.107	0.089	26.034	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	167	GLU	0	0.171	-0.105	27.330	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	167	GLU	-1	-0.856	-0.778	31.165	-0.147	-0.147	0.000	0.000	0.000	0.000
208	A	168	VAL	0	0.072	-0.103	26.907	0.010	0.010	0.000	0.000	0.000	0.000
209	A	168	VAL	0	-0.105	0.093	24.805	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	169	TYR	0	0.041	-0.098	28.213	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	169	TYR	0	-0.143	0.014	31.943	0.004	0.004	0.000	0.000	0.000	0.000
212	A	170	ASP	0	0.096	-0.090	29.983	0.009	0.009	0.000	0.000	0.000	0.000
213	A	170	ASP	-1	-0.814	-0.777	31.522	-0.190	-0.190	0.000	0.000	0.000	0.000
214	A	171	VAL	0	0.020	-0.130	26.648	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	171	VAL	0	-0.060	0.095	24.668	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	172	VAL	0	0.098	-0.080	27.146	0.006	0.006	0.000	0.000	0.000	0.000
217	A	172	VAL	0	-0.110	0.114	27.840	0.001	0.001	0.000	0.000	0.000	0.000
218	A	173	HIS	0	0.137	-0.084	24.354	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	173	HIS	0	-0.164	0.050	20.056	0.017	0.017	0.000	0.000	0.000	0.000
220	A	174	VAL	0	-0.019	-0.143	24.511	0.012	0.012	0.000	0.000	0.000	0.000
221	A	174	VAL	0	-0.065	0.127	25.538	0.002	0.002	0.000	0.000	0.000	0.000
222	A	175	LYS	0	0.174	-0.066	23.779	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	175	LYS	1	0.903	1.062	24.436	0.261	0.261	0.000	0.000	0.000	0.000
224	A	176	ILE	0	0.053	-0.107	23.441	0.020	0.020	0.000	0.000	0.000	0.000
225	A	176	ILE	0	-0.099	0.120	20.450	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	177	ASN	0	0.065	-0.088	24.629	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	177	ASN	0	-0.126	0.055	29.305	0.005	0.005	0.000	0.000	0.000	0.000
228	A	178	PRO	0	0.021	-0.106	27.509	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	179	GLN	0	0.116	0.028	28.722	0.001	0.001	0.000	0.000	0.000	0.000
230	A	179	GLN	0	-0.101	0.083	28.795	0.000	0.000	0.000	0.000	0.000	0.000
231	A	180	SER	0	-0.145	-0.174	30.881	0.005	0.005	0.000	0.000	0.000	0.000
232	A	180	SER	0	0.084	0.070	33.669	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:36:LYS)