FMO DATABASE

FMODB ID: K3VG3

Calculation Name: 3CUQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q96H20

Base Structure: X-ray

Registration Date: 2023-03-14

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2021023.23391
FMO2-HF: Nuclear repulsion	1938514.139135
FMO2-HF: Total energy	-82509.094775
FMO2-MP2: Total energy	-82741.000526

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(B:172:LYS)

Summations of interaction energy for fragment #1(B:172: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.
-33.366	-28.167	1.692	-3.111	-3.778	0

Interaction energy analysis for fragmet #1(B:172:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.948 / q_NPA : 0.948

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].
3	B	174	ILE	0	0.062	0.043	2.681	-1.380	3.305	1.690	-2.959	-3.415
4	B	175	SER	0	-0.021	-0.025	3.649	0.943	1.374	0.003	-0.147	-0.287
5	B	176	GLU	-1	-0.854	-0.908	5.322	-26.582	-26.499	-0.001	-0.005	-0.076
6	B	177	ALA	0	0.001	0.003	7.290	2.136	2.136	0.000	0.000	0.000
7	B	178	PHE	0	-0.033	-0.038	7.397	1.297	1.297	0.000	0.000	0.000
8	B	179	GLU	-1	-0.888	-0.922	9.671	-16.458	-16.458	0.000	0.000	0.000
9	B	180	ASP	-1	-0.800	-0.899	11.092	-17.022	-17.022	0.000	0.000	0.000
10	B	181	LEU	0	-0.037	-0.016	12.569	1.107	1.107	0.000	0.000	0.000
11	B	182	SER	0	-0.002	-0.011	14.137	1.275	1.275	0.000	0.000	0.000
12	B	183	LYS	1	0.824	0.906	13.653	18.093	18.093	0.000	0.000	0.000
13	B	184	LEU	0	-0.022	-0.010	16.880	0.828	0.828	0.000	0.000	0.000
14	B	185	MET	0	0.002	-0.002	18.412	0.827	0.827	0.000	0.000	0.000
15	B	186	ILE	0	-0.013	0.006	20.458	0.576	0.576	0.000	0.000	0.000
16	B	187	LYS	1	0.974	0.981	21.452	11.984	11.984	0.000	0.000	0.000
17	B	188	ALA	0	0.033	0.025	23.304	0.415	0.415	0.000	0.000	0.000
18	B	189	LYS	1	0.840	0.895	24.899	10.268	10.268	0.000	0.000	0.000
19	B	190	GLU	-1	-0.894	-0.938	26.543	-9.762	-9.762	0.000	0.000	0.000
20	B	191	MET	0	-0.028	-0.013	26.605	0.371	0.371	0.000	0.000	0.000
21	B	192	VAL	0	-0.022	0.008	28.230	0.321	0.321	0.000	0.000	0.000
22	B	193	GLU	-1	-0.843	-0.927	29.967	-8.947	-8.947	0.000	0.000	0.000
23	B	194	LEU	0	-0.005	0.001	32.669	0.314	0.314	0.000	0.000	0.000
24	B	195	SER	0	-0.056	-0.048	33.470	0.088	0.088	0.000	0.000	0.000
25	B	196	LYS	1	0.926	0.960	33.328	8.477	8.477	0.000	0.000	0.000
26	B	197	SER	0	0.034	0.011	37.655	0.135	0.135	0.000	0.000	0.000
27	B	198	ILE	0	-0.068	-0.019	38.410	0.167	0.167	0.000	0.000	0.000
28	B	199	ALA	0	0.009	0.017	40.895	0.098	0.098	0.000	0.000	0.000
29	B	200	ASN	0	-0.049	-0.019	42.630	0.031	0.031	0.000	0.000	0.000
30	B	201	LYS	1	1.009	1.015	45.867	6.064	6.064	0.000	0.000	0.000
31	B	212	ASP	-1	-0.854	-0.916	45.533	-6.471	-6.471	0.000	0.000	0.000
32	B	213	GLU	-1	-0.902	-0.938	47.550	-6.059	-6.059	0.000	0.000	0.000
33	B	214	THR	0	0.029	0.009	43.349	-0.139	-0.139	0.000	0.000	0.000
34	B	215	ILE	0	-0.003	-0.005	42.752	-0.133	-0.133	0.000	0.000	0.000
35	B	216	ARG	1	0.881	0.893	40.325	6.613	6.613	0.000	0.000	0.000
36	B	217	PHE	0	0.047	0.014	37.502	-0.181	-0.181	0.000	0.000	0.000
37	B	218	LYS	1	0.853	0.954	37.835	6.650	6.650	0.000	0.000	0.000
38	B	219	SER	0	0.010	0.008	36.219	-0.138	-0.138	0.000	0.000	0.000
39	B	220	TYR	0	-0.073	-0.010	32.974	-0.231	-0.231	0.000	0.000	0.000
40	B	221	LEU	0	-0.013	-0.014	33.342	-0.204	-0.204	0.000	0.000	0.000
41	B	222	LEU	0	-0.053	-0.030	32.927	-0.186	-0.186	0.000	0.000	0.000
42	B	223	SER	0	-0.020	-0.019	30.573	-0.181	-0.181	0.000	0.000	0.000
43	B	224	MET	0	-0.060	-0.013	27.094	-0.349	-0.349	0.000	0.000	0.000
44	B	225	GLY	0	0.054	0.032	28.116	-0.294	-0.294	0.000	0.000	0.000
45	B	226	ILE	0	-0.053	-0.016	30.235	0.017	0.017	0.000	0.000	0.000
46	B	227	ALA	0	0.018	0.010	32.268	0.252	0.252	0.000	0.000	0.000
47	B	228	ASN	0	0.042	-0.002	35.377	0.122	0.122	0.000	0.000	0.000
48	B	229	PRO	0	0.058	0.026	38.298	0.151	0.151	0.000	0.000	0.000
49	B	230	VAL	0	0.033	0.023	41.462	0.119	0.119	0.000	0.000	0.000
50	B	231	THR	0	0.004	-0.016	41.013	0.082	0.082	0.000	0.000	0.000
51	B	232	ARG	1	0.814	0.891	38.074	7.358	7.358	0.000	0.000	0.000
52	B	233	GLU	-1	-0.852	-0.917	42.339	-6.788	-6.788	0.000	0.000	0.000
53	B	234	THR	0	-0.036	0.005	45.299	0.116	0.116	0.000	0.000	0.000
54	B	235	TYR	0	0.027	0.011	46.416	0.170	0.170	0.000	0.000	0.000
55	B	236	GLY	0	0.022	0.006	45.630	-0.140	-0.140	0.000	0.000	0.000
56	B	237	SER	0	-0.036	-0.016	44.982	-0.116	-0.116	0.000	0.000	0.000
57	B	238	GLY	0	0.086	0.040	42.340	-0.105	-0.105	0.000	0.000	0.000
58	B	239	THR	0	-0.011	-0.010	38.193	-0.003	-0.003	0.000	0.000	0.000
59	B	240	GLN	0	0.067	0.010	41.462	-0.050	-0.050	0.000	0.000	0.000
60	B	241	TYR	0	-0.040	-0.027	34.806	0.146	0.146	0.000	0.000	0.000
61	B	242	HIS	0	0.037	0.002	36.868	0.199	0.199	0.000	0.000	0.000
62	B	243	MET	0	0.030	0.015	40.921	0.124	0.124	0.000	0.000	0.000
63	B	244	GLN	0	-0.034	-0.025	41.107	0.220	0.220	0.000	0.000	0.000
64	B	245	LEU	0	0.014	0.015	37.890	0.045	0.045	0.000	0.000	0.000
65	B	246	ALA	0	0.018	0.010	41.579	0.033	0.033	0.000	0.000	0.000
66	B	247	LYS	1	0.919	0.944	44.789	6.378	6.378	0.000	0.000	0.000
67	B	248	GLN	0	-0.036	-0.011	38.816	0.107	0.107	0.000	0.000	0.000
68	B	249	LEU	0	0.018	0.002	40.910	0.035	0.035	0.000	0.000	0.000
69	B	250	ALA	0	-0.007	0.001	44.583	0.066	0.066	0.000	0.000	0.000
70	B	251	GLY	0	0.021	0.013	47.476	0.091	0.091	0.000	0.000	0.000
71	B	252	ILE	0	-0.055	-0.026	41.957	0.030	0.030	0.000	0.000	0.000
72	B	253	LEU	0	0.014	-0.007	43.866	-0.009	-0.009	0.000	0.000	0.000
73	B	254	GLN	0	-0.044	-0.012	47.326	0.026	0.026	0.000	0.000	0.000
74	B	255	VAL	0	0.045	0.015	50.365	0.059	0.059	0.000	0.000	0.000
75	B	256	PRO	0	0.035	0.022	46.396	0.040	0.040	0.000	0.000	0.000
76	B	257	LEU	0	0.005	-0.003	49.206	0.034	0.034	0.000	0.000	0.000
77	B	258	GLU	-1	-0.857	-0.908	51.276	-5.413	-5.413	0.000	0.000	0.000
78	B	259	GLU	-1	-0.898	-0.938	49.693	-6.050	-6.050	0.000	0.000	0.000
79	B	260	ARG	1	0.759	0.857	46.771	6.249	6.249	0.000	0.000	0.000
80	B	261	GLY	0	0.030	0.028	52.630	0.009	0.009	0.000	0.000	0.000
81	B	262	GLY	0	-0.055	-0.044	54.313	0.076	0.076	0.000	0.000	0.000
82	B	263	ILE	0	-0.035	-0.034	52.039	0.006	0.006	0.000	0.000	0.000
83	B	264	MET	0	-0.004	0.016	45.066	-0.031	-0.031	0.000	0.000	0.000
84	B	265	SER	0	0.015	-0.020	45.471	-0.056	-0.056	0.000	0.000	0.000
85	B	266	LEU	0	0.041	-0.015	42.392	-0.094	-0.094	0.000	0.000	0.000
86	B	267	THR	0	-0.048	-0.006	40.264	-0.164	-0.164	0.000	0.000	0.000
87	B	268	GLU	-1	-0.787	-0.866	40.548	-6.547	-6.547	0.000	0.000	0.000
88	B	269	VAL	0	0.013	0.004	42.170	-0.065	-0.065	0.000	0.000	0.000
89	B	270	TYR	0	-0.031	-0.030	32.827	-0.125	-0.125	0.000	0.000	0.000
90	B	271	CYS	0	-0.073	-0.043	37.376	-0.226	-0.226	0.000	0.000	0.000
91	B	272	LEU	0	-0.058	-0.015	38.387	-0.099	-0.099	0.000	0.000	0.000
92	B	273	VAL	0	0.012	-0.003	37.577	-0.038	-0.038	0.000	0.000	0.000
93	B	274	ASN	0	-0.003	-0.013	33.499	-0.076	-0.076	0.000	0.000	0.000
94	B	275	ARG	1	0.986	1.002	34.014	7.352	7.352	0.000	0.000	0.000
95	B	276	ALA	0	-0.049	-0.011	35.612	-0.086	-0.086	0.000	0.000	0.000
96	B	277	ARG	1	0.881	0.939	33.386	8.337	8.337	0.000	0.000	0.000
97	B	278	GLY	0	0.017	0.026	31.056	-0.126	-0.126	0.000	0.000	0.000
98	B	279	MET	0	-0.006	-0.016	23.605	-0.296	-0.296	0.000	0.000	0.000
99	B	280	GLU	-1	-0.901	-0.956	28.493	-9.163	-9.163	0.000	0.000	0.000
100	B	281	LEU	0	-0.047	-0.002	29.528	0.338	0.338	0.000	0.000	0.000
101	B	282	LEU	0	-0.015	-0.008	31.740	0.038	0.038	0.000	0.000	0.000
102	B	283	SER	0	0.074	0.040	31.751	-0.007	-0.007	0.000	0.000	0.000
103	B	284	PRO	0	0.040	0.002	32.997	0.234	0.234	0.000	0.000	0.000
104	B	285	GLU	-1	-0.858	-0.940	33.500	-8.360	-8.360	0.000	0.000	0.000
105	B	286	ASP	-1	-0.808	-0.870	34.555	-8.049	-8.049	0.000	0.000	0.000
106	B	287	LEU	0	0.000	0.012	37.137	0.213	0.213	0.000	0.000	0.000
107	B	288	VAL	0	0.034	0.019	39.379	0.227	0.227	0.000	0.000	0.000
108	B	289	ASN	0	-0.042	-0.031	38.610	0.345	0.345	0.000	0.000	0.000
109	B	290	ALA	0	-0.038	-0.026	41.089	0.157	0.157	0.000	0.000	0.000
110	B	291	CYS	0	-0.040	-0.026	42.830	0.183	0.183	0.000	0.000	0.000
111	B	292	LYS	1	0.904	0.961	44.046	6.776	6.776	0.000	0.000	0.000
112	B	293	MET	0	-0.061	-0.014	44.050	0.128	0.128	0.000	0.000	0.000
113	B	294	LEU	0	-0.020	-0.011	46.998	0.079	0.079	0.000	0.000	0.000
114	B	295	GLU	-1	-0.828	-0.898	49.507	-5.420	-5.420	0.000	0.000	0.000
115	B	296	ALA	0	0.000	0.004	51.411	0.092	0.092	0.000	0.000	0.000
116	B	297	LEU	0	-0.049	-0.026	47.505	0.038	0.038	0.000	0.000	0.000
117	B	298	LYS	1	0.866	0.924	52.150	5.308	5.308	0.000	0.000	0.000
118	B	299	LEU	0	-0.029	-0.003	48.953	0.065	0.065	0.000	0.000	0.000
119	B	300	PRO	0	0.032	0.013	52.770	0.014	0.014	0.000	0.000	0.000
120	B	301	LEU	0	0.003	0.019	48.267	0.039	0.039	0.000	0.000	0.000
121	B	302	ARG	1	0.949	0.965	51.698	5.447	5.447	0.000	0.000	0.000
122	B	303	LEU	0	-0.020	-0.004	46.209	-0.037	-0.037	0.000	0.000	0.000
123	B	304	ARG	1	0.780	0.859	49.835	5.591	5.591	0.000	0.000	0.000
124	B	305	VAL	0	-0.021	-0.021	48.522	-0.140	-0.140	0.000	0.000	0.000
125	B	306	PHE	0	0.020	0.016	50.826	0.141	0.141	0.000	0.000	0.000
126	B	307	ASP	-1	-0.822	-0.921	51.642	-5.464	-5.464	0.000	0.000	0.000
127	B	308	SER	0	-0.077	-0.063	50.480	-0.063	-0.063	0.000	0.000	0.000
128	B	309	GLY	0	-0.007	-0.002	48.095	-0.107	-0.107	0.000	0.000	0.000
129	B	310	VAL	0	-0.045	-0.015	46.792	-0.175	-0.175	0.000	0.000	0.000
130	B	311	MET	0	-0.008	-0.003	44.603	0.063	0.063	0.000	0.000	0.000
131	B	312	VAL	0	-0.016	-0.002	46.841	-0.086	-0.086	0.000	0.000	0.000
132	B	313	ILE	0	-0.014	-0.011	46.202	0.004	0.004	0.000	0.000	0.000
133	B	314	GLU	-1	-0.754	-0.849	49.407	-5.453	-5.453	0.000	0.000	0.000
134	B	315	LEU	0	0.008	0.010	52.829	-0.029	-0.029	0.000	0.000	0.000
135	B	316	GLN	0	-0.016	-0.008	54.813	0.053	0.053	0.000	0.000	0.000
136	B	317	SER	0	-0.045	-0.033	57.483	0.034	0.034	0.000	0.000	0.000
137	B	318	HIS	1	0.829	0.926	56.661	5.407	5.407	0.000	0.000	0.000
138	B	319	LYS	1	0.870	0.916	58.491	4.785	4.785	0.000	0.000	0.000
139	B	320	GLU	-1	-0.744	-0.862	56.715	-5.295	-5.295	0.000	0.000	0.000
140	B	321	GLU	-1	-0.833	-0.905	59.815	-4.868	-4.868	0.000	0.000	0.000
141	B	322	GLU	-1	-0.872	-0.936	63.183	-4.692	-4.692	0.000	0.000	0.000
142	B	323	MET	0	-0.084	-0.034	59.891	0.012	0.012	0.000	0.000	0.000
143	B	324	VAL	0	-0.001	0.000	63.061	0.006	0.006	0.000	0.000	0.000
144	B	325	ALA	0	0.022	0.024	64.882	0.030	0.030	0.000	0.000	0.000
145	B	326	SER	0	-0.011	-0.006	64.515	0.001	0.001	0.000	0.000	0.000
146	B	327	ALA	0	0.029	0.006	62.934	-0.008	-0.008	0.000	0.000	0.000
147	B	328	LEU	0	0.005	0.003	64.691	-0.004	-0.004	0.000	0.000	0.000
148	B	329	GLU	-1	-0.885	-0.951	67.990	-4.274	-4.274	0.000	0.000	0.000
149	B	330	THR	0	-0.066	-0.026	63.531	-0.008	-0.008	0.000	0.000	0.000
150	B	331	VAL	0	-0.018	-0.025	64.971	0.009	0.009	0.000	0.000	0.000
151	B	332	SER	0	-0.024	-0.024	67.226	0.044	0.044	0.000	0.000	0.000
152	B	333	GLU	-1	-0.905	-0.921	69.148	-4.457	-4.457	0.000	0.000	0.000
153	B	334	LYS	1	0.777	0.875	65.797	4.604	4.604	0.000	0.000	0.000
154	B	335	GLY	0	-0.010	0.028	68.943	-0.014	-0.014	0.000	0.000	0.000
155	B	336	SER	0	-0.036	-0.036	67.203	-0.003	-0.003	0.000	0.000	0.000
156	B	337	LEU	0	-0.041	-0.014	62.117	-0.030	-0.030	0.000	0.000	0.000
157	B	338	THR	0	0.018	-0.021	58.675	-0.055	-0.055	0.000	0.000	0.000
158	B	339	SER	0	0.012	-0.024	55.837	-0.005	-0.005	0.000	0.000	0.000
159	B	340	GLU	-1	-0.901	-0.958	52.086	-5.859	-5.859	0.000	0.000	0.000
160	B	341	GLU	-1	-0.851	-0.880	55.889	-5.034	-5.034	0.000	0.000	0.000
161	B	342	PHE	0	0.025	0.014	58.394	0.014	0.014	0.000	0.000	0.000
162	B	343	ALA	0	0.005	-0.005	54.211	0.014	0.014	0.000	0.000	0.000
163	B	344	LYS	1	0.918	0.950	54.923	5.507	5.507	0.000	0.000	0.000
164	B	345	LEU	0	-0.043	-0.013	56.831	0.015	0.015	0.000	0.000	0.000
165	B	346	VAL	0	-0.013	-0.005	58.861	0.039	0.039	0.000	0.000	0.000
166	B	347	GLY	0	-0.023	0.014	55.581	-0.012	-0.012	0.000	0.000	0.000
167	B	348	MET	0	-0.050	-0.016	53.427	-0.011	-0.011	0.000	0.000	0.000
168	B	349	SER	0	0.025	0.004	49.187	0.012	0.012	0.000	0.000	0.000
169	B	350	VAL	0	0.077	0.020	50.417	0.071	0.071	0.000	0.000	0.000
170	B	351	LEU	0	-0.034	-0.013	46.751	0.081	0.081	0.000	0.000	0.000
171	B	352	LEU	0	0.032	-0.002	49.944	0.067	0.067	0.000	0.000	0.000
172	B	353	ALA	0	0.028	0.031	52.888	0.106	0.106	0.000	0.000	0.000
173	B	354	LYS	1	0.974	0.983	52.826	5.683	5.683	0.000	0.000	0.000
174	B	355	GLU	-1	-0.855	-0.897	52.615	-5.621	-5.621	0.000	0.000	0.000
175	B	356	ARG	1	0.873	0.924	55.897	5.306	5.306	0.000	0.000	0.000
176	B	357	LEU	0	0.022	0.006	58.695	0.093	0.093	0.000	0.000	0.000
177	B	358	LEU	0	0.014	0.006	56.147	0.068	0.068	0.000	0.000	0.000
178	B	359	LEU	0	-0.065	-0.013	59.687	0.063	0.063	0.000	0.000	0.000
179	B	360	ALA	0	0.055	0.010	61.405	0.077	0.077	0.000	0.000	0.000
180	B	361	GLU	-1	-0.800	-0.857	62.368	-4.844	-4.844	0.000	0.000	0.000
181	B	362	LYS	1	0.859	0.931	59.080	5.216	5.216	0.000	0.000	0.000
182	B	363	MET	0	-0.091	-0.035	64.709	0.027	0.027	0.000	0.000	0.000
183	B	364	GLY	0	0.005	0.007	67.357	0.072	0.072	0.000	0.000	0.000
184	B	365	HIS	0	0.018	0.004	67.836	0.082	0.082	0.000	0.000	0.000
185	B	366	LEU	0	-0.036	-0.013	64.307	0.030	0.030	0.000	0.000	0.000
186	B	367	CYS	0	-0.030	-0.008	67.534	0.003	0.003	0.000	0.000	0.000
187	B	368	ARG	1	0.770	0.843	59.977	4.971	4.971	0.000	0.000	0.000
188	B	369	ASP	-1	-0.883	-0.947	65.151	-4.575	-4.575	0.000	0.000	0.000
189	B	370	ASP	-1	-0.852	-0.931	60.862	-5.163	-5.163	0.000	0.000	0.000
190	B	371	SER	0	-0.002	0.001	62.826	0.046	0.046	0.000	0.000	0.000
191	B	372	VAL	0	-0.007	-0.017	60.879	-0.080	-0.080	0.000	0.000	0.000
192	B	373	GLU	-1	-0.894	-0.929	60.262	-4.815	-4.815	0.000	0.000	0.000
193	B	374	GLY	0	-0.009	0.005	59.437	-0.062	-0.062	0.000	0.000	0.000
194	B	375	LEU	0	-0.071	-0.024	57.969	0.063	0.063	0.000	0.000	0.000
195	B	376	ARG	1	0.841	0.910	60.668	4.761	4.761	0.000	0.000	0.000
196	B	377	PHE	0	-0.038	-0.016	59.652	0.015	0.015	0.000	0.000	0.000
197	B	378	TYR	0	0.035	0.008	64.976	0.040	0.040	0.000	0.000	0.000
198	B	379	PRO	0	0.050	0.024	68.651	-0.022	-0.022	0.000	0.000	0.000
199	B	380	ASN	0	-0.027	-0.026	70.811	0.045	0.045	0.000	0.000	0.000
200	B	381	LEU	0	0.003	-0.016	72.341	0.052	0.052	0.000	0.000	0.000
201	B	382	PHE	0	-0.008	0.004	72.021	0.061	0.061	0.000	0.000	0.000
202	B	383	MET	0	-0.066	-0.020	73.807	0.049	0.049	0.000	0.000	0.000
203	B	384	THR	0	-0.041	-0.015	76.630	0.025	0.025	0.000	0.000	0.000
204	B	385	GLN	0	0.000	0.008	79.128	0.012	0.012	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:172:LYS)