FMO DATABASE

FMODB ID: Q1KVY

Calculation Name: 7TZJ-B-Xray89

Preferred Name:

Target Type:

Ligand Name: n-[(3-fluorophenyl)methyl]-1-[(1r)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

ligand 3-letter code: S88

PDB ID: 7TZJ

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	319
LigandResidueName	S88
LigandFragmentNumber	319
LigandCharge	S88=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4483414.889213
FMO2-HF: Nuclear repulsion	4359599.763297
FMO2-HF: Total energy	-123815.125916
FMO2-MP2: Total energy	-124172.654968

3D Structure

Snapshot

Ligand structure

S88

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.
-168.845	-130.960	70.270	-30.617	-77.539	0.225

Interactive mode: IFIE and PIEDA for fragment #319(B:401:S88)

Summations of interaction energy for fragment #319(B:401:S88)

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.
-168.845	-130.96	70.27	-30.617	-77.539	-0.225

Interaction energy analysis for fragmet #319(B:401:S88)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.775 / q_NPA : 0.887

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].
1	B	1	GLU	-1	-0.961	-0.986	54.405	-5.410	-5.410	0.000	0.000	0.000	0.000
2	B	2	VAL	0	0.019	0.020	49.096	-0.035	-0.035	0.000	0.000	0.000	0.000
3	B	3	ARG	1	0.909	0.952	48.657	6.052	6.052	0.000	0.000	0.000	0.000
4	B	4	THR	0	0.001	-0.012	46.098	-0.084	-0.084	0.000	0.000	0.000	0.000
5	B	5	ILE	0	-0.042	-0.008	40.959	0.080	0.080	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.932	0.964	43.912	6.366	6.366	0.000	0.000	0.000	0.000
7	B	7	VAL	0	-0.004	0.005	38.385	-0.054	-0.054	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.020	0.010	37.677	0.148	0.148	0.000	0.000	0.000	0.000
9	B	9	THR	0	0.011	0.010	34.895	-0.165	-0.165	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.012	-0.003	31.093	0.049	0.049	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.037	0.010	29.208	-0.173	-0.173	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.702	-0.818	28.117	-9.643	-9.643	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.092	-0.044	29.577	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	14	ILE	0	-0.034	0.002	31.020	0.109	0.109	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.044	-0.034	33.762	0.516	0.516	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.025	-0.011	34.745	-0.125	-0.125	0.000	0.000	0.000	0.000
17	B	17	HIS	1	0.797	0.885	35.272	8.419	8.419	0.000	0.000	0.000	0.000
18	B	18	THR	0	-0.018	-0.011	39.405	-0.055	-0.055	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.014	0.003	38.198	0.215	0.215	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.021	-0.012	41.962	0.010	0.010	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.026	-0.003	39.377	-0.016	-0.016	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.752	-0.866	42.718	-6.281	-6.281	0.000	0.000	0.000	0.000
23	B	23	MET	0	-0.045	-0.031	42.578	-0.089	-0.089	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.062	-0.045	43.363	-0.069	-0.069	0.000	0.000	0.000	0.000
25	B	25	MET	0	0.013	0.013	40.560	-0.025	-0.025	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.045	-0.044	35.129	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	27	TYR	0	0.068	0.001	34.083	0.125	0.125	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.003	-0.014	33.025	-0.037	-0.037	0.000	0.000	0.000	0.000
29	B	29	GLN	0	-0.075	-0.025	33.744	0.081	0.081	0.000	0.000	0.000	0.000
30	B	30	GLN	0	0.003	0.010	37.027	0.189	0.189	0.000	0.000	0.000	0.000
31	B	31	PHE	0	0.009	-0.004	34.276	0.073	0.073	0.000	0.000	0.000	0.000
32	B	32	GLY	0	0.022	0.032	32.012	-0.159	-0.159	0.000	0.000	0.000	0.000
33	B	33	PRO	0	-0.026	-0.032	26.983	0.079	0.079	0.000	0.000	0.000	0.000
34	B	34	THR	0	0.009	0.013	29.121	0.108	0.108	0.000	0.000	0.000	0.000
35	B	35	TYR	0	-0.020	-0.014	24.208	-0.130	-0.130	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.015	0.013	28.547	0.227	0.227	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.826	-0.912	28.053	-10.124	-10.124	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.073	0.023	24.444	-0.325	-0.325	0.000	0.000	0.000	0.000
39	B	39	ALA	0	-0.068	-0.029	24.203	-0.305	-0.305	0.000	0.000	0.000	0.000
40	B	40	ASP	-1	-0.831	-0.893	24.918	-9.927	-9.927	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.014	-0.007	26.837	0.157	0.157	0.000	0.000	0.000	0.000
42	B	42	THR	0	0.026	0.008	28.385	0.367	0.367	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.896	0.935	28.395	9.471	9.471	0.000	0.000	0.000	0.000
44	B	44	ILE	0	-0.016	0.003	31.664	0.177	0.177	0.000	0.000	0.000	0.000
45	B	45	LYS	1	0.893	0.951	35.015	6.907	6.907	0.000	0.000	0.000	0.000
46	B	46	PRO	0	0.038	0.034	38.580	-0.082	-0.082	0.000	0.000	0.000	0.000
47	B	47	HIS	0	-0.021	0.000	38.891	0.198	0.198	0.000	0.000	0.000	0.000
48	B	48	ASN	0	0.097	0.028	41.648	-0.054	-0.054	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.024	-0.009	40.587	-0.019	-0.019	0.000	0.000	0.000	0.000
50	B	50	HIS	0	-0.029	-0.010	37.066	-0.089	-0.089	0.000	0.000	0.000	0.000
51	B	51	GLU	-1	-0.803	-0.888	39.781	-6.774	-6.774	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.011	0.004	41.526	-0.010	-0.010	0.000	0.000	0.000	0.000
53	B	53	LYS	1	0.874	0.951	36.113	7.820	7.820	0.000	0.000	0.000	0.000
54	B	54	THR	0	0.032	0.010	32.787	0.190	0.190	0.000	0.000	0.000	0.000
55	B	55	PHE	0	-0.047	-0.020	32.159	-0.207	-0.207	0.000	0.000	0.000	0.000
56	B	56	TYR	0	0.005	-0.005	27.195	0.086	0.086	0.000	0.000	0.000	0.000
57	B	57	VAL	0	0.007	-0.004	30.010	0.050	0.050	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.010	-0.009	25.257	-0.257	-0.257	0.000	0.000	0.000	0.000
59	B	59	PRO	0	0.017	0.012	27.399	0.303	0.303	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.004	-0.009	30.372	-0.080	-0.080	0.000	0.000	0.000	0.000
61	B	61	ASP	-1	-0.819	-0.901	32.786	-7.962	-7.962	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.809	-0.916	34.025	-8.467	-8.467	0.000	0.000	0.000	0.000
63	B	63	THR	0	-0.013	0.003	35.033	-0.114	-0.114	0.000	0.000	0.000	0.000
64	B	64	LEU	0	0.000	-0.005	32.590	-0.223	-0.223	0.000	0.000	0.000	0.000
65	B	65	ARG	1	0.813	0.899	30.012	8.518	8.518	0.000	0.000	0.000	0.000
66	B	66	VAL	0	0.011	0.014	30.489	-0.326	-0.326	0.000	0.000	0.000	0.000
67	B	67	GLU	-1	-0.744	-0.856	31.834	-8.729	-8.729	0.000	0.000	0.000	0.000
68	B	68	ALA	0	-0.008	-0.012	27.204	-0.260	-0.260	0.000	0.000	0.000	0.000
69	B	69	PHE	0	-0.033	-0.009	26.783	-0.484	-0.484	0.000	0.000	0.000	0.000
70	B	70	GLU	-1	-0.852	-0.911	27.876	-9.329	-9.329	0.000	0.000	0.000	0.000
71	B	71	TYR	0	-0.045	-0.043	26.869	-0.286	-0.286	0.000	0.000	0.000	0.000
72	B	72	TYR	0	-0.064	-0.056	23.039	-0.467	-0.467	0.000	0.000	0.000	0.000
73	B	73	HIS	0	-0.040	0.002	23.159	-0.678	-0.678	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.010	-0.008	21.135	-0.525	-0.525	0.000	0.000	0.000	0.000
75	B	75	THR	0	0.056	0.014	23.606	0.312	0.312	0.000	0.000	0.000	0.000
76	B	76	ASP	-1	-0.777	-0.832	19.299	-13.393	-13.393	0.000	0.000	0.000	0.000
77	B	77	PRO	0	0.064	0.025	22.686	-0.056	-0.056	0.000	0.000	0.000	0.000
78	B	78	SER	0	-0.054	-0.034	19.232	0.050	0.050	0.000	0.000	0.000	0.000
79	B	79	PHE	0	-0.006	-0.005	18.381	-0.231	-0.231	0.000	0.000	0.000	0.000
80	B	80	LEU	0	0.022	0.007	20.425	-0.355	-0.355	0.000	0.000	0.000	0.000
81	B	81	GLY	0	0.027	0.022	21.812	-0.032	-0.032	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.822	0.899	14.963	15.487	15.487	0.000	0.000	0.000	0.000
83	B	83	TYR	0	0.025	0.016	17.727	-0.548	-0.548	0.000	0.000	0.000	0.000
84	B	84	MET	0	-0.010	0.014	19.496	-0.158	-0.158	0.000	0.000	0.000	0.000
85	B	85	SER	0	-0.037	-0.024	17.649	0.107	0.107	0.000	0.000	0.000	0.000
86	B	86	ALA	0	-0.003	0.007	15.613	-0.218	-0.218	0.000	0.000	0.000	0.000
87	B	87	LEU	0	0.037	0.022	17.107	-0.104	-0.104	0.000	0.000	0.000	0.000
88	B	88	ASN	0	-0.021	-0.017	20.203	0.396	0.396	0.000	0.000	0.000	0.000
89	B	89	HIS	0	-0.037	-0.014	16.768	0.340	0.340	0.000	0.000	0.000	0.000
90	B	90	THR	0	0.032	0.006	15.849	0.309	0.309	0.000	0.000	0.000	0.000
91	B	91	LYS	1	0.814	0.898	18.498	11.040	11.040	0.000	0.000	0.000	0.000
92	B	92	LYS	1	0.856	0.933	20.788	12.586	12.586	0.000	0.000	0.000	0.000
93	B	93	TRP	0	-0.048	-0.026	12.410	-0.053	-0.053	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.860	0.924	19.277	13.089	13.089	0.000	0.000	0.000	0.000
95	B	95	TYR	0	0.059	0.016	17.211	-0.976	-0.976	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.004	0.017	19.478	0.615	0.615	0.000	0.000	0.000	0.000
97	B	97	GLN	0	0.031	-0.013	21.417	-0.554	-0.554	0.000	0.000	0.000	0.000
98	B	98	VAL	0	-0.019	-0.011	19.818	0.309	0.309	0.000	0.000	0.000	0.000
99	B	99	ASN	0	-0.037	-0.033	20.794	-0.732	-0.732	0.000	0.000	0.000	0.000
100	B	100	GLY	0	0.019	0.005	22.824	-0.066	-0.066	0.000	0.000	0.000	0.000
101	B	101	LEU	0	-0.030	0.012	18.385	0.076	0.076	0.000	0.000	0.000	0.000
102	B	102	THR	0	0.072	0.049	20.099	0.345	0.345	0.000	0.000	0.000	0.000
103	B	103	SER	0	-0.003	-0.003	16.787	-1.215	-1.215	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.015	-0.019	13.369	0.697	0.697	0.000	0.000	0.000	0.000
105	B	105	LYS	1	0.917	0.966	15.285	13.058	13.058	0.000	0.000	0.000	0.000
106	B	106	TRP	0	-0.017	-0.008	9.663	1.071	1.071	0.000	0.000	0.000	0.000
107	B	107	ALA	0	-0.003	-0.015	13.176	1.278	1.278	0.000	0.000	0.000	0.000
108	B	108	ASP	-1	-0.859	-0.912	11.774	-18.304	-18.304	0.000	0.000	0.000	0.000
109	B	109	ASN	0	-0.033	-0.027	7.196	-0.837	-0.837	0.000	0.000	0.000	0.000
110	B	110	ASN	0	0.013	0.016	7.781	-3.063	-3.063	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.025	-0.001	7.076	-0.911	-0.911	0.000	0.000	0.000	0.000
112	B	112	TYR	0	0.012	0.021	4.787	0.387	0.552	-0.001	-0.012	-0.152	0.000
113	B	113	LEU	0	0.022	0.012	6.861	1.418	1.418	0.000	0.000	0.000	0.000
114	B	114	ALA	0	0.003	-0.001	10.222	1.388	1.388	0.000	0.000	0.000	0.000
115	B	115	THR	0	0.006	-0.007	7.931	1.212	1.212	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.018	0.015	9.450	1.117	1.117	0.000	0.000	0.000	0.000
117	B	117	LEU	0	0.029	0.011	11.061	1.485	1.485	0.000	0.000	0.000	0.000
118	B	118	LEU	0	-0.018	-0.003	13.725	1.420	1.420	0.000	0.000	0.000	0.000
119	B	119	THR	0	-0.012	-0.020	11.677	0.891	0.891	0.000	0.000	0.000	0.000
120	B	120	LEU	0	-0.025	-0.012	14.183	1.071	1.071	0.000	0.000	0.000	0.000
121	B	121	GLN	0	-0.053	-0.030	16.456	1.754	1.754	0.000	0.000	0.000	0.000
122	B	122	GLN	0	-0.001	0.031	16.903	0.407	0.407	0.000	0.000	0.000	0.000
123	B	123	ILE	0	-0.057	-0.026	15.279	0.413	0.413	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.908	-0.938	19.255	-11.183	-11.183	0.000	0.000	0.000	0.000
125	B	125	LEU	0	-0.012	-0.012	17.219	-0.210	-0.210	0.000	0.000	0.000	0.000
126	B	126	LYS	1	0.875	0.930	21.247	11.364	11.364	0.000	0.000	0.000	0.000
127	B	127	PHE	0	0.020	-0.002	17.715	-0.255	-0.255	0.000	0.000	0.000	0.000
128	B	128	ASN	0	0.004	0.005	23.135	0.753	0.753	0.000	0.000	0.000	0.000
129	B	129	PRO	0	0.039	0.026	21.728	0.401	0.401	0.000	0.000	0.000	0.000
130	B	130	PRO	0	0.029	0.025	24.847	-0.277	-0.277	0.000	0.000	0.000	0.000
131	B	131	ALA	0	0.027	0.021	23.718	-0.083	-0.083	0.000	0.000	0.000	0.000
132	B	132	LEU	0	-0.042	-0.028	18.459	-0.287	-0.287	0.000	0.000	0.000	0.000
133	B	133	GLN	0	-0.073	-0.036	22.371	0.050	0.050	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.798	-0.871	25.208	-10.437	-10.437	0.000	0.000	0.000	0.000
135	B	135	ALA	0	-0.035	-0.018	21.895	-0.043	-0.043	0.000	0.000	0.000	0.000
136	B	136	TYR	0	0.030	0.016	19.554	-0.322	-0.322	0.000	0.000	0.000	0.000
137	B	137	TYR	0	-0.010	-0.007	22.494	-0.059	-0.059	0.000	0.000	0.000	0.000
138	B	138	ARG	1	0.837	0.899	25.268	11.144	11.144	0.000	0.000	0.000	0.000
139	B	139	ALA	0	-0.020	-0.018	20.492	-0.044	-0.044	0.000	0.000	0.000	0.000
140	B	140	ARG	1	0.875	0.947	22.316	12.911	12.911	0.000	0.000	0.000	0.000
141	B	141	ALA	0	-0.016	0.011	23.783	0.153	0.153	0.000	0.000	0.000	0.000
142	B	142	GLY	0	0.013	0.006	23.816	0.331	0.331	0.000	0.000	0.000	0.000
143	B	143	GLU	-1	-0.890	-0.921	23.969	-10.809	-10.809	0.000	0.000	0.000	0.000
144	B	144	ALA	0	0.035	0.028	19.146	0.008	0.008	0.000	0.000	0.000	0.000
145	B	145	ALA	0	-0.002	0.025	19.434	-0.609	-0.609	0.000	0.000	0.000	0.000
146	B	146	ASN	0	0.031	0.014	19.478	-0.309	-0.309	0.000	0.000	0.000	0.000
147	B	147	PHE	0	0.064	0.028	16.990	-0.426	-0.426	0.000	0.000	0.000	0.000
148	B	148	CYS	0	-0.022	-0.020	15.198	-0.924	-0.924	0.000	0.000	0.000	0.000
149	B	149	ALA	0	-0.026	-0.003	15.024	-0.813	-0.813	0.000	0.000	0.000	0.000
150	B	150	LEU	0	0.030	0.011	16.418	-0.339	-0.339	0.000	0.000	0.000	0.000
151	B	151	ILE	0	-0.004	0.011	11.872	-0.464	-0.464	0.000	0.000	0.000	0.000
152	B	152	LEU	0	-0.031	-0.003	10.285	-0.782	-0.782	0.000	0.000	0.000	0.000
153	B	153	ALA	0	0.019	0.017	12.873	-0.321	-0.321	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.016	-0.047	15.349	-0.098	-0.098	0.000	0.000	0.000	0.000
155	B	155	CYS	0	-0.094	-0.043	9.982	-0.653	-0.653	0.000	0.000	0.000	0.000
156	B	156	ASN	0	-0.085	-0.037	10.489	-0.396	-0.396	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.850	0.919	4.037	28.102	28.316	0.000	-0.017	-0.196	0.000
158	B	158	THR	0	-0.056	-0.034	9.381	1.587	1.587	0.000	0.000	0.000	0.000
159	B	159	VAL	0	0.027	-0.010	9.655	-1.326	-1.326	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.012	0.011	9.835	0.511	0.511	0.000	0.000	0.000	0.000
161	B	161	GLU	-1	-0.822	-0.863	5.033	-26.059	-26.059	0.000	0.000	0.000	0.000
162	B	162	LEU	0	-0.001	-0.010	2.327	-2.141	-0.027	1.766	-1.110	-2.770	0.004
163	B	163	GLY	0	0.052	0.016	3.279	3.064	4.725	0.281	-0.667	-1.274	0.003
164	B	164	ASP	-1	-0.736	-0.859	1.730	-128.109	-125.758	22.231	-11.158	-13.424	-0.128
165	B	165	VAL	0	0.030	0.015	2.793	12.136	10.703	0.249	1.934	-0.751	0.000
166	B	166	ARG	1	0.819	0.890	2.276	62.410	64.377	0.585	-0.735	-1.817	-0.002
167	B	167	GLU	-1	-0.845	-0.920	4.836	-44.785	-44.574	-0.001	-0.009	-0.202	0.000
168	B	168	THR	0	-0.015	-0.020	6.645	5.037	5.037	0.000	0.000	0.000	0.000
169	B	169	MET	0	-0.014	-0.011	9.025	3.044	3.044	0.000	0.000	0.000	0.000
170	B	170	SER	0	0.018	0.014	10.093	3.038	3.038	0.000	0.000	0.000	0.000
171	B	171	TYR	0	0.020	0.004	10.045	2.301	2.301	0.000	0.000	0.000	0.000
172	B	172	LEU	0	-0.008	-0.011	13.237	1.621	1.621	0.000	0.000	0.000	0.000
173	B	173	PHE	0	-0.009	-0.027	12.451	1.221	1.221	0.000	0.000	0.000	0.000
174	B	174	GLN	0	-0.041	-0.019	14.049	1.730	1.730	0.000	0.000	0.000	0.000
175	B	175	HIS	0	-0.023	0.023	17.599	1.278	1.278	0.000	0.000	0.000	0.000
176	B	176	ALA	0	-0.002	-0.012	19.395	0.490	0.490	0.000	0.000	0.000	0.000
177	B	177	ASN	0	-0.011	0.003	21.104	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	178	LEU	0	-0.005	-0.024	18.100	-0.226	-0.226	0.000	0.000	0.000	0.000
179	B	179	ASP	-1	-0.818	-0.885	22.797	-11.255	-11.255	0.000	0.000	0.000	0.000
180	B	180	SER	0	-0.068	-0.046	26.315	0.217	0.217	0.000	0.000	0.000	0.000
181	B	181	CYS	0	-0.037	-0.004	21.744	-0.125	-0.125	0.000	0.000	0.000	0.000
182	B	182	LYS	1	0.873	0.944	23.277	10.682	10.682	0.000	0.000	0.000	0.000
183	B	183	ARG	1	0.853	0.939	14.663	16.650	16.650	0.000	0.000	0.000	0.000
184	B	184	VAL	0	-0.004	0.000	21.694	0.079	0.079	0.000	0.000	0.000	0.000
185	B	185	LEU	0	0.011	0.008	17.164	-0.179	-0.179	0.000	0.000	0.000	0.000
186	B	186	ASN	0	0.059	0.013	21.783	0.366	0.366	0.000	0.000	0.000	0.000
187	B	187	VAL	0	-0.006	-0.001	20.596	-0.522	-0.522	0.000	0.000	0.000	0.000
188	B	188	VAL	0	-0.009	0.006	22.959	0.476	0.476	0.000	0.000	0.000	0.000
189	B	189	NME	0	0.010	0.011	24.251	-0.296	-0.296	0.000	0.000	0.000	0.000
190	B	194	ACE	0	0.004	-0.004	27.999	0.035	0.035	0.000	0.000	0.000	0.000
191	B	195	GLN	0	-0.040	-0.030	24.222	-0.169	-0.169	0.000	0.000	0.000	0.000
192	B	196	GLN	0	0.018	0.009	24.598	-0.255	-0.255	0.000	0.000	0.000	0.000
193	B	197	THR	0	-0.008	0.006	21.272	0.133	0.133	0.000	0.000	0.000	0.000
194	B	198	THR	0	-0.032	-0.021	23.252	-0.107	-0.107	0.000	0.000	0.000	0.000
195	B	199	LEU	0	-0.003	0.006	17.000	0.069	0.069	0.000	0.000	0.000	0.000
196	B	200	LYS	1	0.882	0.914	20.931	11.760	11.760	0.000	0.000	0.000	0.000
197	B	201	GLY	0	0.062	0.038	19.861	-0.419	-0.419	0.000	0.000	0.000	0.000
198	B	202	VAL	0	0.081	0.027	13.840	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	203	GLU	-1	-0.895	-0.951	14.279	-17.258	-17.258	0.000	0.000	0.000	0.000
200	B	204	ALA	0	-0.062	-0.020	15.981	0.150	0.150	0.000	0.000	0.000	0.000
201	B	205	VAL	0	0.023	0.008	15.371	0.386	0.386	0.000	0.000	0.000	0.000
202	B	206	MET	0	-0.031	-0.005	9.029	-0.203	-0.203	0.000	0.000	0.000	0.000
203	B	207	TYR	0	-0.019	-0.007	11.524	1.343	1.343	0.000	0.000	0.000	0.000
204	B	208	MET	0	0.007	0.012	2.956	-2.133	-1.526	0.154	-0.146	-0.615	0.000
205	B	209	GLY	0	-0.045	-0.036	7.946	1.628	1.628	0.000	0.000	0.000	0.000
206	B	210	THR	0	-0.021	-0.022	9.136	0.769	0.769	0.000	0.000	0.000	0.000
207	B	211	LEU	0	0.045	0.049	7.214	-0.203	-0.203	0.000	0.000	0.000	0.000
208	B	212	SER	0	0.018	0.035	11.160	0.973	0.973	0.000	0.000	0.000	0.000
209	B	213	TYR	0	0.003	-0.048	14.972	0.123	0.123	0.000	0.000	0.000	0.000
210	B	214	GLU	-1	-0.828	-0.910	17.161	-12.109	-12.109	0.000	0.000	0.000	0.000
211	B	215	GLN	0	-0.041	-0.025	16.458	0.561	0.561	0.000	0.000	0.000	0.000
212	B	216	PHE	0	-0.002	-0.004	15.785	0.350	0.350	0.000	0.000	0.000	0.000
213	B	217	LYS	1	0.802	0.917	17.647	13.233	13.233	0.000	0.000	0.000	0.000
214	B	218	LYS	1	0.849	0.915	21.257	12.706	12.706	0.000	0.000	0.000	0.000
215	B	219	GLY	0	0.007	0.017	20.227	0.496	0.496	0.000	0.000	0.000	0.000
216	B	220	VAL	0	-0.058	-0.029	13.754	-0.425	-0.425	0.000	0.000	0.000	0.000
217	B	221	GLN	0	-0.008	0.000	16.107	0.494	0.494	0.000	0.000	0.000	0.000
218	B	222	NME	0	0.018	0.031	12.459	-0.025	-0.025	0.000	0.000	0.000	0.000
219	B	229	ACE	0	-0.004	-0.011	23.899	0.079	0.079	0.000	0.000	0.000	0.000
220	B	230	ALA	0	0.029	0.007	19.300	0.015	0.015	0.000	0.000	0.000	0.000
221	B	231	THR	0	0.008	-0.008	18.809	-0.558	-0.558	0.000	0.000	0.000	0.000
222	B	232	LYS	1	0.932	0.974	13.967	17.000	17.000	0.000	0.000	0.000	0.000
223	B	233	TYR	0	0.048	0.029	19.120	-0.370	-0.370	0.000	0.000	0.000	0.000
224	B	234	LEU	0	-0.049	-0.011	19.639	0.183	0.183	0.000	0.000	0.000	0.000
225	B	235	VAL	0	0.015	-0.013	21.497	0.372	0.372	0.000	0.000	0.000	0.000
226	B	236	GLN	0	-0.012	-0.028	24.060	0.389	0.389	0.000	0.000	0.000	0.000
227	B	237	GLN	0	-0.024	-0.012	20.001	-0.729	-0.729	0.000	0.000	0.000	0.000
228	B	238	GLU	-1	-0.799	-0.858	23.522	-10.051	-10.051	0.000	0.000	0.000	0.000
229	B	239	SER	0	-0.003	-0.019	20.034	-0.158	-0.158	0.000	0.000	0.000	0.000
230	B	240	PRO	0	0.066	0.043	21.355	0.123	0.123	0.000	0.000	0.000	0.000
231	B	241	PHE	0	-0.028	-0.018	15.559	-0.122	-0.122	0.000	0.000	0.000	0.000
232	B	242	VAL	0	-0.029	0.003	16.284	0.159	0.159	0.000	0.000	0.000	0.000
233	B	243	MET	0	-0.002	0.025	7.683	0.520	0.520	0.000	0.000	0.000	0.000
234	B	244	MET	0	-0.061	-0.008	11.707	0.031	0.031	0.000	0.000	0.000	0.000
235	B	245	SER	0	0.019	-0.010	6.317	-0.207	-0.207	0.000	0.000	0.000	0.000
236	B	246	ALA	0	0.010	0.002	6.317	2.629	2.629	0.000	0.000	0.000	0.000
237	B	247	PRO	0	0.009	0.008	2.920	-6.520	-4.206	0.543	-0.749	-2.108	0.007
238	B	248	PRO	0	-0.013	0.000	2.293	-2.224	1.479	4.666	-1.421	-6.948	0.012
239	B	249	ALA	0	0.006	0.011	4.899	1.839	1.995	-0.001	-0.016	-0.139	0.000
240	B	250	GLN	0	-0.020	-0.007	8.669	0.268	0.268	0.000	0.000	0.000	0.000
241	B	251	TYR	0	0.021	0.010	11.014	1.109	1.109	0.000	0.000	0.000	0.000
242	B	252	GLU	-1	-0.880	-0.943	12.831	-14.160	-14.160	0.000	0.000	0.000	0.000
243	B	253	LEU	0	-0.052	-0.008	12.239	-0.020	-0.020	0.000	0.000	0.000	0.000
244	B	254	LYS	1	0.946	0.952	16.374	12.755	12.755	0.000	0.000	0.000	0.000
245	B	255	HIS	0	-0.027	-0.017	20.090	-0.052	-0.052	0.000	0.000	0.000	0.000
246	B	256	GLY	0	0.031	0.017	21.511	0.462	0.462	0.000	0.000	0.000	0.000
247	B	257	THR	0	-0.058	-0.034	19.366	-0.065	-0.065	0.000	0.000	0.000	0.000
248	B	258	PHE	0	-0.039	-0.016	14.659	-0.464	-0.464	0.000	0.000	0.000	0.000
249	B	259	THR	0	-0.037	-0.011	16.940	0.864	0.864	0.000	0.000	0.000	0.000
250	B	260	CYS	0	-0.034	-0.029	13.172	0.663	0.663	0.000	0.000	0.000	0.000
251	B	261	ALA	0	-0.003	0.005	10.388	-0.218	-0.218	0.000	0.000	0.000	0.000
252	B	262	SER	0	-0.009	-0.007	6.021	2.024	2.024	0.000	0.000	0.000	0.000
253	B	263	GLU	-1	-0.790	-0.878	7.205	-25.164	-25.164	0.000	0.000	0.000	0.000
254	B	264	TYR	0	-0.020	-0.032	2.401	-17.317	-12.621	9.522	-3.591	-10.627	-0.045
255	B	265	THR	0	-0.012	-0.006	5.092	2.368	2.461	-0.001	-0.003	-0.089	0.000
256	B	266	GLY	0	0.025	0.002	5.929	-0.876	-0.876	0.000	0.000	0.000	0.000
257	B	267	ASN	0	0.004	0.000	2.648	-1.838	-1.062	0.246	-0.225	-0.797	-0.002
258	B	268	TYR	0	0.034	0.028	2.273	-25.010	-13.894	10.583	-5.272	-16.427	-0.007
259	B	269	GLN	0	0.011	0.012	1.842	-31.004	-28.987	13.804	-5.474	-10.347	-0.033
260	B	270	CYS	0	0.004	-0.007	2.836	-4.102	-2.554	1.491	-0.045	-2.995	-0.009
261	B	271	GLY	0	0.046	0.022	4.752	-0.048	0.112	-0.001	-0.013	-0.145	0.000
262	B	272	HIS	0	-0.054	-0.023	5.705	0.672	0.672	0.000	0.000	0.000	0.000
263	B	273	TYR	0	0.025	0.005	2.481	-11.395	-9.593	3.122	-1.172	-3.751	-0.016
264	B	274	LYS	1	0.844	0.927	7.409	27.321	27.321	0.000	0.000	0.000	0.000
265	B	275	HIS	0	0.021	0.006	9.183	-3.057	-3.057	0.000	0.000	0.000	0.000
266	B	276	ILE	0	0.011	0.008	11.487	1.790	1.790	0.000	0.000	0.000	0.000
267	B	277	THR	0	-0.033	-0.050	13.722	0.100	0.100	0.000	0.000	0.000	0.000
268	B	278	SER	0	0.039	0.021	16.718	0.508	0.508	0.000	0.000	0.000	0.000
269	B	279	LYS	1	0.873	0.948	19.653	13.947	13.947	0.000	0.000	0.000	0.000
270	B	280	GLU	-1	-0.765	-0.856	23.094	-11.657	-11.657	0.000	0.000	0.000	0.000
271	B	281	THR	0	-0.065	-0.037	23.636	0.064	0.064	0.000	0.000	0.000	0.000
272	B	282	LEU	0	-0.005	0.008	17.959	-0.268	-0.268	0.000	0.000	0.000	0.000
273	B	283	TYR	0	-0.038	-0.048	18.801	0.483	0.483	0.000	0.000	0.000	0.000
274	B	284	CYS	0	-0.021	-0.001	14.342	-1.193	-1.193	0.000	0.000	0.000	0.000
275	B	285	ILE	0	0.008	-0.002	14.788	1.015	1.015	0.000	0.000	0.000	0.000
276	B	286	ASP	-1	-0.806	-0.891	13.103	-23.643	-23.643	0.000	0.000	0.000	0.000
277	B	287	GLY	0	0.060	0.030	13.973	0.857	0.857	0.000	0.000	0.000	0.000
278	B	288	ALA	0	-0.039	-0.031	15.146	0.658	0.658	0.000	0.000	0.000	0.000
279	B	289	LEU	0	-0.043	-0.006	17.398	0.969	0.969	0.000	0.000	0.000	0.000
280	B	290	LEU	0	-0.003	-0.002	18.110	-0.634	-0.634	0.000	0.000	0.000	0.000
281	B	291	THR	0	-0.005	0.002	18.545	0.444	0.444	0.000	0.000	0.000	0.000
282	B	292	LYS	1	0.877	0.946	19.482	11.213	11.213	0.000	0.000	0.000	0.000
283	B	293	SER	0	-0.021	-0.016	19.627	0.131	0.131	0.000	0.000	0.000	0.000
284	B	294	SER	0	0.060	0.018	21.720	-0.068	-0.068	0.000	0.000	0.000	0.000
285	B	295	GLU	-1	-0.897	-0.937	21.078	-11.903	-11.903	0.000	0.000	0.000	0.000
286	B	296	TYR	0	-0.006	-0.028	11.730	-0.235	-0.235	0.000	0.000	0.000	0.000
287	B	297	LYS	1	0.890	0.928	15.270	15.608	15.608	0.000	0.000	0.000	0.000
288	B	298	GLY	0	0.035	0.029	12.515	0.406	0.406	0.000	0.000	0.000	0.000
289	B	299	PRO	0	-0.030	0.001	7.470	0.325	0.325	0.000	0.000	0.000	0.000
290	B	300	ILE	0	0.025	0.009	7.404	-1.653	-1.653	0.000	0.000	0.000	0.000
291	B	301	THR	0	-0.056	-0.034	2.657	-6.960	-5.436	1.033	-0.711	-1.847	-0.009
292	B	302	ASP	-1	-0.753	-0.876	4.883	-40.968	-40.845	-0.001	-0.005	-0.118	0.000
293	B	303	VAL	0	-0.009	-0.002	7.427	1.216	1.216	0.000	0.000	0.000	0.000
294	B	304	PHE	0	0.033	-0.001	9.578	0.622	0.622	0.000	0.000	0.000	0.000
295	B	305	TYR	0	-0.011	-0.040	13.847	1.142	1.142	0.000	0.000	0.000	0.000
296	B	306	LYS	1	0.913	0.954	17.451	13.672	13.672	0.000	0.000	0.000	0.000
297	B	307	GLU	-1	-0.824	-0.878	20.725	-12.396	-12.396	0.000	0.000	0.000	0.000
298	B	308	ASN	0	-0.014	-0.018	22.744	0.070	0.070	0.000	0.000	0.000	0.000
299	B	309	SER	0	-0.010	-0.022	25.893	0.099	0.099	0.000	0.000	0.000	0.000
300	B	310	TYR	0	0.007	0.014	23.970	0.162	0.162	0.000	0.000	0.000	0.000
301	B	311	THR	0	0.021	-0.007	26.442	-0.100	-0.100	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.040	-0.006	25.544	0.200	0.200	0.000	0.000	0.000	0.000
303	B	313	THR	0	-0.001	-0.010	27.705	0.215	0.215	0.000	0.000	0.000	0.000
304	B	314	ILE	0	-0.016	-0.003	25.512	0.321	0.321	0.000	0.000	0.000	0.000
305	B	315	LYS	0	-0.024	0.003	29.635	-0.113	-0.113	0.000	0.000	0.000	0.000
306	B	501	HOH	0	-0.004	-0.008	24.093	0.072	0.072	0.000	0.000	0.000	0.000
307	B	502	HOH	0	0.016	0.005	17.143	0.006	0.006	0.000	0.000	0.000	0.000
308	B	503	HOH	0	-0.021	-0.028	25.519	0.143	0.143	0.000	0.000	0.000	0.000
309	B	504	HOH	0	0.026	0.018	7.580	0.158	0.158	0.000	0.000	0.000	0.000
310	B	505	HOH	0	-0.033	-0.054	22.626	-0.120	-0.120	0.000	0.000	0.000	0.000
311	B	506	HOH	0	-0.015	-0.052	32.979	-0.007	-0.007	0.000	0.000	0.000	0.000
312	B	507	HOH	0	-0.017	-0.010	24.062	0.029	0.029	0.000	0.000	0.000	0.000
313	B	508	HOH	0	0.019	-0.008	22.316	0.141	0.141	0.000	0.000	0.000	0.000
314	B	509	HOH	0	-0.026	-0.021	39.701	-0.006	-0.006	0.000	0.000	0.000	0.000
315	B	510	HOH	0	0.052	0.023	19.955	-0.260	-0.260	0.000	0.000	0.000	0.000
316	B	511	HOH	0	-0.026	-0.019	40.416	-0.040	-0.040	0.000	0.000	0.000	0.000
317	B	512	HOH	0	0.027	0.014	22.261	-0.062	-0.062	0.000	0.000	0.000	0.000
318	B	513	HOH	0	-0.062	-0.047	33.147	-0.082	-0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #319(B:401:S88)