FMO DATABASE

FMODB ID: K3KG3

Calculation Name: 7TZJ-A-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: A

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:

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	320
LigandCharge	S88=1,CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4472265.983002
FMO2-HF: Nuclear repulsion	4348574.189401
FMO2-HF: Total energy	-123691.793601
FMO2-MP2: Total energy	-124047.809296

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.
-186.296	-145.443	62.226	-29.082	-74.004	0.198

Interactive mode: IFIE and PIEDA for fragment #320(A:401:S88)

Summations of interaction energy for fragment #320(A: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.
-186.296	-145.443	62.226	-29.082	-74.004	-0.198

Interaction energy analysis for fragmet #320(A:401:S88)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.897

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	A	3	ARG	1	1.010	1.001	47.908	5.847	5.847	0.000	0.000	0.000	0.000
2	A	4	THR	0	-0.045	-0.039	45.690	-0.026	-0.026	0.000	0.000	0.000	0.000
3	A	5	ILE	0	-0.018	0.000	40.065	0.070	0.070	0.000	0.000	0.000	0.000
4	A	6	LYS	1	0.930	0.968	43.425	6.223	6.223	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.001	0.010	37.751	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.010	0.010	37.140	0.137	0.137	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.011	0.003	34.677	-0.151	-0.151	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.017	0.000	30.903	0.046	0.046	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.036	0.003	29.237	-0.172	-0.172	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.705	-0.811	28.180	-9.620	-9.620	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.094	-0.051	29.636	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.034	-0.003	31.089	0.075	0.075	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.031	-0.018	33.630	0.530	0.530	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.028	-0.015	34.506	-0.101	-0.101	0.000	0.000	0.000	0.000
15	A	17	HIS	1	0.813	0.909	35.617	8.373	8.373	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.008	-0.007	39.205	-0.130	-0.130	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.009	0.013	38.399	0.184	0.184	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.024	-0.017	41.650	0.029	0.029	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.026	-0.001	38.957	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.793	-0.877	42.136	-6.301	-6.301	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.026	-0.016	42.053	-0.105	-0.105	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.086	-0.061	42.763	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	25	MET	0	-0.003	0.005	40.410	0.038	0.038	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.018	-0.028	34.766	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.073	-0.002	33.499	0.137	0.137	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.011	-0.013	32.927	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.063	-0.027	33.677	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.031	-0.004	37.082	0.199	0.199	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.021	-0.002	34.514	0.081	0.081	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.020	0.036	32.314	-0.178	-0.178	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.025	-0.033	27.058	0.057	0.057	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.009	0.004	29.199	0.098	0.098	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.045	-0.031	24.069	-0.162	-0.162	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.016	0.000	28.200	0.246	0.246	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.824	-0.919	26.691	-10.816	-10.816	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.067	0.037	23.675	-0.256	-0.256	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.069	-0.018	23.628	-0.246	-0.246	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.806	-0.877	24.761	-10.049	-10.049	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.011	-0.019	26.717	0.184	0.184	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.043	0.020	28.196	0.367	0.367	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.905	0.940	27.436	9.730	9.730	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.007	0.006	30.416	0.149	0.149	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.871	0.936	34.183	6.961	6.961	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.035	0.031	37.274	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.041	-0.026	37.088	0.131	0.131	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.089	0.025	39.814	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.037	-0.012	38.016	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.043	0.035	34.841	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.791	-0.879	38.429	-6.822	-6.822	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.001	0.001	40.869	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.826	0.911	35.060	7.931	7.931	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.044	0.016	32.790	0.196	0.196	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.034	-0.009	31.779	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.024	-0.002	27.239	0.084	0.084	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.030	0.020	29.795	0.036	0.036	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.010	-0.009	25.367	-0.308	-0.308	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.026	0.011	27.511	0.321	0.321	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.002	-0.010	30.587	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.806	-0.896	32.697	-8.008	-8.008	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.805	-0.909	33.995	-8.538	-8.538	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.018	-0.006	35.008	-0.112	-0.112	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.018	-0.004	32.588	-0.227	-0.227	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.801	0.892	30.047	8.575	8.575	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.006	0.010	30.556	-0.318	-0.318	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.717	-0.831	32.041	-8.671	-8.671	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.022	-0.018	27.330	-0.265	-0.265	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.012	0.002	26.967	-0.465	-0.465	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.794	-0.862	27.780	-9.370	-9.370	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.025	-0.028	26.922	-0.270	-0.270	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.058	-0.055	23.150	-0.439	-0.439	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.018	0.016	23.160	-0.651	-0.651	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.002	-0.003	21.458	-0.547	-0.547	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.053	0.013	23.990	0.337	0.337	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.813	-0.852	19.480	-13.376	-13.376	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.039	0.002	22.989	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.081	-0.053	19.667	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.018	0.021	18.583	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.016	0.031	20.643	-0.285	-0.285	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.066	0.039	22.074	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.814	0.873	15.319	15.432	15.432	0.000	0.000	0.000	0.000
81	A	83	TYR	0	0.016	-0.003	18.031	-0.488	-0.488	0.000	0.000	0.000	0.000
82	A	84	MET	0	-0.037	-0.008	19.621	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.023	-0.016	17.547	0.028	0.028	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.002	0.007	15.716	-0.122	-0.122	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.045	0.027	17.136	-0.086	-0.086	0.000	0.000	0.000	0.000
86	A	88	ASN	0	-0.033	-0.020	20.277	0.430	0.430	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.007	0.001	16.953	0.283	0.283	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.014	0.001	15.745	0.357	0.357	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.779	0.879	18.416	11.179	11.179	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.887	0.944	21.110	11.467	11.467	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.028	-0.012	12.632	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.832	0.914	19.622	12.936	12.936	0.000	0.000	0.000	0.000
93	A	95	TYR	0	0.039	-0.004	17.395	-1.021	-1.021	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.005	0.007	19.699	0.553	0.553	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.044	-0.005	21.382	-0.607	-0.607	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.012	-0.010	19.709	0.318	0.318	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.008	0.004	21.131	-0.581	-0.581	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.012	0.003	23.112	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.038	0.003	18.480	0.043	0.043	0.000	0.000	0.000	0.000
100	A	102	THR	0	0.066	0.057	20.037	0.304	0.304	0.000	0.000	0.000	0.000
101	A	103	SER	0	0.007	0.001	16.575	-1.261	-1.261	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.010	-0.013	13.367	0.789	0.789	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.908	0.964	15.603	13.116	13.116	0.000	0.000	0.000	0.000
104	A	106	TRP	0	-0.013	-0.007	9.876	1.161	1.161	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.001	-0.016	13.288	1.302	1.302	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.867	-0.918	11.814	-18.240	-18.240	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.036	-0.026	6.936	-0.950	-0.950	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.022	0.018	7.875	-2.899	-2.899	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.069	0.036	6.286	0.271	0.271	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.018	0.002	4.872	0.501	0.501	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.034	0.019	6.975	1.215	1.215	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.017	0.007	10.366	1.338	1.338	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.016	-0.010	8.007	1.070	1.070	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.028	0.026	9.620	1.163	1.163	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.027	0.017	11.136	1.476	1.476	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.004	0.000	13.835	1.273	1.273	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.017	-0.019	11.790	0.695	0.695	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.009	-0.006	14.259	1.050	1.050	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.053	-0.027	16.582	1.748	1.748	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.082	-0.045	16.116	1.515	1.515	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.045	-0.013	15.043	0.134	0.134	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.915	-0.942	19.058	-11.367	-11.367	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.005	-0.006	17.249	-0.187	-0.187	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.892	0.942	21.259	11.364	11.364	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.024	0.000	17.635	-0.258	-0.258	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.021	0.020	23.096	0.804	0.804	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.040	0.022	21.689	0.437	0.437	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.033	0.033	24.777	-0.292	-0.292	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.017	0.019	23.819	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.016	-0.015	18.563	-0.237	-0.237	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.067	-0.035	22.415	0.053	0.053	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.805	-0.871	25.240	-10.426	-10.426	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.038	-0.025	22.062	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.005	-0.008	19.689	-0.281	-0.281	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.017	-0.008	22.403	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.836	0.898	25.280	11.062	11.062	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.006	-0.004	20.580	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.865	0.950	22.308	13.110	13.110	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.018	0.007	23.803	0.197	0.197	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.014	-0.015	23.833	0.333	0.333	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.907	-0.932	24.159	-10.667	-10.667	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.034	0.007	19.343	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.004	0.023	19.448	-0.659	-0.659	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.047	0.008	19.530	-0.441	-0.441	0.000	0.000	0.000	0.000
145	A	147	PHE	0	0.062	0.038	17.347	-0.424	-0.424	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.007	-0.010	15.183	-0.905	-0.905	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.036	-0.011	15.124	-0.783	-0.783	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.031	0.012	16.614	-0.328	-0.328	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.002	0.008	11.984	-0.501	-0.501	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.024	-0.012	10.382	-0.942	-0.942	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.001	0.005	13.012	-0.339	-0.339	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.022	-0.046	15.475	0.057	0.057	0.000	0.000	0.000	0.000
153	A	155	CYS	0	-0.083	-0.027	10.081	-0.697	-0.697	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.049	-0.022	10.686	-0.592	-0.592	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.853	0.927	4.146	28.485	28.682	-0.001	-0.013	-0.184	0.000
156	A	158	THR	0	-0.065	-0.033	9.499	1.712	1.712	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.019	-0.013	9.713	-1.234	-1.234	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.016	0.012	10.144	0.532	0.532	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.836	-0.873	4.992	-25.863	-25.863	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.015	-0.001	2.376	-1.689	-0.034	0.977	-0.745	-1.887	0.004
161	A	163	GLY	0	0.051	0.015	3.072	2.625	4.384	0.547	-0.790	-1.517	0.004
162	A	164	ASP	-1	-0.736	-0.857	1.747	-124.592	-121.406	19.014	-9.907	-12.293	-0.116
163	A	165	VAL	0	0.024	0.016	2.882	10.751	9.946	0.183	1.320	-0.698	0.000
164	A	166	ARG	1	0.859	0.912	2.556	62.157	63.891	0.198	-0.506	-1.426	-0.002
165	A	167	GLU	-1	-0.885	-0.935	4.854	-45.344	-45.100	-0.001	-0.012	-0.232	0.000
166	A	168	THR	0	-0.016	-0.023	6.780	5.011	5.011	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.025	-0.016	9.124	2.936	2.936	0.000	0.000	0.000	0.000
168	A	170	SER	0	0.011	0.014	9.929	3.023	3.023	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.021	0.003	9.841	2.326	2.326	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.012	-0.014	13.141	1.659	1.659	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.012	-0.022	12.437	1.222	1.222	0.000	0.000	0.000	0.000
172	A	174	GLN	0	-0.044	-0.011	14.007	1.780	1.780	0.000	0.000	0.000	0.000
173	A	175	HIS	0	-0.028	0.006	17.716	1.267	1.267	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.015	-0.022	19.109	0.539	0.539	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.052	-0.022	20.853	0.068	0.068	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.027	-0.006	17.797	-0.121	-0.121	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.825	-0.895	22.521	-11.394	-11.394	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.091	-0.052	25.831	0.369	0.369	0.000	0.000	0.000	0.000
179	A	181	CYS	0	-0.029	-0.003	21.490	-0.184	-0.184	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.818	0.914	23.508	10.647	10.647	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.850	0.927	14.934	16.541	16.541	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.022	0.011	21.980	0.166	0.166	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.013	0.006	17.383	-0.245	-0.245	0.000	0.000	0.000	0.000
184	A	186	ASN	0	0.044	0.016	21.930	0.403	0.403	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.012	-0.006	20.510	-0.635	-0.635	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.032	0.014	22.996	0.461	0.461	0.000	0.000	0.000	0.000
187	A	189	NME	0	0.029	0.061	24.366	-0.287	-0.287	0.000	0.000	0.000	0.000
188	A	190	ACE	0	-0.016	-0.076	24.592	0.020	0.020	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.007	-0.025	23.455	-0.386	-0.386	0.000	0.000	0.000	0.000
190	A	192	CYM	-1	-0.898	-0.928	26.190	-9.183	-9.183	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.031	-0.012	29.268	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.036	-0.025	28.699	-0.311	-0.311	0.000	0.000	0.000	0.000
193	A	195	GLN	0	-0.003	-0.003	24.453	0.171	0.171	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.002	-0.007	24.553	-0.527	-0.527	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.016	-0.002	20.666	0.040	0.040	0.000	0.000	0.000	0.000
196	A	198	THR	0	0.014	0.003	23.207	-0.064	-0.064	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.013	0.002	17.033	0.046	0.046	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.906	0.936	20.788	11.901	11.901	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.039	0.029	19.712	-0.511	-0.511	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.069	0.021	13.564	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.925	-0.969	14.069	-17.690	-17.690	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.037	-0.004	15.929	0.227	0.227	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.003	0.001	15.084	0.346	0.346	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.029	-0.006	9.008	-0.456	-0.456	0.000	0.000	0.000	0.000
205	A	207	TYR	0	0.023	0.017	11.580	1.391	1.391	0.000	0.000	0.000	0.000
206	A	208	MET	0	-0.007	0.013	2.983	-2.443	-1.783	0.147	-0.157	-0.650	0.000
207	A	209	GLY	0	-0.034	-0.022	8.155	1.398	1.398	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.023	-0.030	9.146	1.355	1.355	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.029	0.041	7.192	-0.341	-0.341	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.005	0.029	11.102	0.975	0.975	0.000	0.000	0.000	0.000
211	A	213	TYR	0	0.009	-0.041	14.928	0.026	0.026	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.817	-0.908	16.996	-12.142	-12.142	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.042	-0.027	16.695	0.622	0.622	0.000	0.000	0.000	0.000
214	A	216	PHE	0	-0.014	-0.009	15.970	0.295	0.295	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.824	0.917	17.752	13.172	13.172	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.841	0.922	21.145	12.895	12.895	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.012	0.017	19.850	0.474	0.474	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.086	-0.043	13.718	-0.316	-0.316	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.031	0.005	16.187	0.865	0.865	0.000	0.000	0.000	0.000
220	A	222	NME	0	-0.013	0.015	12.515	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	ACE	0	-0.014	-0.021	20.978	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	230	ALA	0	0.022	0.027	20.200	0.307	0.307	0.000	0.000	0.000	0.000
223	A	231	THR	0	-0.047	-0.010	19.772	-0.765	-0.765	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.967	0.995	15.057	16.112	16.112	0.000	0.000	0.000	0.000
225	A	233	TYR	0	0.034	0.024	19.080	-0.480	-0.480	0.000	0.000	0.000	0.000
226	A	234	LEU	0	-0.062	-0.023	19.752	0.177	0.177	0.000	0.000	0.000	0.000
227	A	235	VAL	0	0.037	0.000	21.530	0.323	0.323	0.000	0.000	0.000	0.000
228	A	236	GLN	0	0.001	-0.007	24.008	0.349	0.349	0.000	0.000	0.000	0.000
229	A	237	GLN	0	-0.029	-0.022	19.864	-0.709	-0.709	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.822	-0.889	23.795	-10.036	-10.036	0.000	0.000	0.000	0.000
231	A	239	SER	0	0.006	-0.011	19.930	-0.177	-0.177	0.000	0.000	0.000	0.000
232	A	240	PRO	0	0.046	0.034	21.295	0.127	0.127	0.000	0.000	0.000	0.000
233	A	241	PHE	0	-0.029	-0.016	15.206	-0.081	-0.081	0.000	0.000	0.000	0.000
234	A	242	VAL	0	-0.025	0.010	16.069	0.177	0.177	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.020	0.015	7.484	0.336	0.336	0.000	0.000	0.000	0.000
236	A	244	MET	0	-0.062	-0.008	11.381	0.330	0.330	0.000	0.000	0.000	0.000
237	A	245	SER	0	0.015	-0.032	5.964	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	ALA	0	0.013	-0.008	5.990	2.769	2.769	0.000	0.000	0.000	0.000
239	A	247	PRO	0	-0.003	0.012	3.016	-6.478	-4.188	0.402	-0.656	-2.036	0.006
240	A	248	PRO	0	-0.008	0.003	2.614	-2.076	1.676	4.448	-1.450	-6.751	0.013
241	A	249	ALA	0	0.015	0.015	5.017	1.979	2.127	-0.001	-0.013	-0.133	0.000
242	A	250	GLN	0	-0.035	-0.017	8.621	0.534	0.534	0.000	0.000	0.000	0.000
243	A	251	TYR	0	0.009	0.003	11.071	0.908	0.908	0.000	0.000	0.000	0.000
244	A	252	GLU	-1	-0.859	-0.930	12.964	-14.097	-14.097	0.000	0.000	0.000	0.000
245	A	253	LEU	0	-0.049	-0.007	12.211	-0.131	-0.131	0.000	0.000	0.000	0.000
246	A	254	LYS	1	0.902	0.946	16.330	14.168	14.168	0.000	0.000	0.000	0.000
247	A	255	HIS	0	0.041	0.011	20.021	-0.187	-0.187	0.000	0.000	0.000	0.000
248	A	256	GLY	0	0.001	0.007	21.699	0.388	0.388	0.000	0.000	0.000	0.000
249	A	257	THR	0	-0.072	-0.054	19.254	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	258	PHE	0	-0.056	-0.023	14.739	-0.432	-0.432	0.000	0.000	0.000	0.000
251	A	259	THR	0	-0.033	-0.013	16.813	0.900	0.900	0.000	0.000	0.000	0.000
252	A	260	CYS	0	-0.029	-0.020	13.964	0.045	0.045	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.021	0.019	10.527	-0.236	-0.236	0.000	0.000	0.000	0.000
254	A	262	SER	0	-0.016	-0.022	6.018	2.076	2.076	0.000	0.000	0.000	0.000
255	A	263	GLU	-1	-0.764	-0.863	6.988	-26.479	-26.479	0.000	0.000	0.000	0.000
256	A	264	TYR	0	-0.026	-0.036	2.384	-17.236	-12.319	7.866	-3.259	-9.526	-0.041
257	A	265	THR	0	-0.020	-0.014	5.333	2.734	2.831	-0.001	-0.003	-0.094	0.000
258	A	266	GLY	0	0.021	0.005	5.780	-0.689	-0.689	0.000	0.000	0.000	0.000
259	A	267	ASN	0	0.014	0.012	3.139	-4.203	-3.384	0.038	-0.226	-0.631	-0.001
260	A	268	TYR	0	0.029	0.021	2.486	-23.617	-12.317	8.587	-4.729	-15.159	0.002
261	A	269	GLN	0	-0.001	0.009	1.920	-32.425	-28.200	13.105	-6.221	-11.109	-0.027
262	A	270	CYS	0	-0.010	-0.013	2.666	-6.899	-5.521	1.830	0.331	-3.539	-0.014
263	A	271	GLY	0	0.039	0.009	4.918	0.122	0.122	0.000	0.000	0.000	0.000
264	A	272	HIS	0	-0.071	-0.046	5.801	0.865	0.865	0.000	0.000	0.000	0.000
265	A	273	TYR	0	-0.005	-0.002	2.411	-11.321	-9.756	3.862	-1.255	-4.172	-0.016
266	A	274	LYS	1	0.867	0.932	7.271	26.648	26.648	0.000	0.000	0.000	0.000
267	A	275	HIS	0	0.020	0.006	9.286	-0.276	-0.276	0.000	0.000	0.000	0.000
268	A	276	ILE	0	0.016	0.011	11.603	1.561	1.561	0.000	0.000	0.000	0.000
269	A	277	THR	0	0.005	-0.025	13.892	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	278	SER	0	0.038	0.026	16.868	0.511	0.511	0.000	0.000	0.000	0.000
271	A	279	LYS	1	0.832	0.919	19.819	14.061	14.061	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.809	-0.878	23.006	-11.343	-11.343	0.000	0.000	0.000	0.000
273	A	281	THR	0	-0.022	-0.026	23.416	0.260	0.260	0.000	0.000	0.000	0.000
274	A	282	LEU	0	-0.051	-0.003	18.273	-0.335	-0.335	0.000	0.000	0.000	0.000
275	A	283	TYR	0	-0.071	-0.075	19.135	0.371	0.371	0.000	0.000	0.000	0.000
276	A	284	CYS	0	-0.046	-0.011	13.932	-1.040	-1.040	0.000	0.000	0.000	0.000
277	A	285	ILE	0	0.001	-0.003	15.221	0.889	0.889	0.000	0.000	0.000	0.000
278	A	286	ASP	-1	-0.831	-0.910	12.900	-23.658	-23.658	0.000	0.000	0.000	0.000
279	A	287	GLY	0	0.050	0.027	14.119	0.753	0.753	0.000	0.000	0.000	0.000
280	A	288	ALA	0	-0.018	-0.027	15.290	0.681	0.681	0.000	0.000	0.000	0.000
281	A	289	LEU	0	-0.038	-0.001	17.092	0.886	0.886	0.000	0.000	0.000	0.000
282	A	290	LEU	0	0.004	-0.001	18.349	-0.604	-0.604	0.000	0.000	0.000	0.000
283	A	291	THR	0	-0.038	-0.012	18.595	0.489	0.489	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.976	0.980	20.108	10.678	10.678	0.000	0.000	0.000	0.000
285	A	293	SER	0	-0.029	-0.024	20.205	0.046	0.046	0.000	0.000	0.000	0.000
286	A	294	SER	0	0.021	0.001	22.479	-0.133	-0.133	0.000	0.000	0.000	0.000
287	A	295	GLU	-1	-0.863	-0.909	21.191	-12.060	-12.060	0.000	0.000	0.000	0.000
288	A	296	TYR	0	-0.005	-0.020	12.027	-0.376	-0.376	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.915	0.946	15.297	16.202	16.202	0.000	0.000	0.000	0.000
290	A	298	GLY	0	0.022	0.020	12.654	0.415	0.415	0.000	0.000	0.000	0.000
291	A	299	PRO	0	-0.022	-0.004	7.557	0.593	0.593	0.000	0.000	0.000	0.000
292	A	300	ILE	0	0.022	0.011	7.559	-2.204	-2.204	0.000	0.000	0.000	0.000
293	A	301	THR	0	-0.059	-0.043	2.625	-7.679	-6.065	1.027	-0.787	-1.854	-0.010
294	A	302	ASP	-1	-0.726	-0.844	4.963	-41.357	-41.239	-0.001	-0.004	-0.113	0.000
295	A	303	VAL	0	-0.010	0.010	7.399	0.999	0.999	0.000	0.000	0.000	0.000
296	A	304	PHE	0	0.018	-0.015	9.704	0.290	0.290	0.000	0.000	0.000	0.000
297	A	305	TYR	0	-0.012	-0.045	13.759	1.071	1.071	0.000	0.000	0.000	0.000
298	A	306	LYS	1	0.951	0.975	17.450	13.227	13.227	0.000	0.000	0.000	0.000
299	A	307	GLU	-1	-0.796	-0.858	20.737	-12.297	-12.297	0.000	0.000	0.000	0.000
300	A	308	ASN	0	0.009	0.013	22.634	-0.056	-0.056	0.000	0.000	0.000	0.000
301	A	309	SER	0	-0.003	-0.021	25.738	0.045	0.045	0.000	0.000	0.000	0.000
302	A	310	TYR	0	0.032	0.009	24.269	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	311	THR	0	-0.047	-0.046	26.514	0.088	0.088	0.000	0.000	0.000	0.000
304	A	312	THR	-1	-0.931	-0.931	26.125	-9.835	-9.835	0.000	0.000	0.000	0.000
305	A	501	HOH	0	0.039	0.015	7.406	1.210	1.210	0.000	0.000	0.000	0.000
306	A	502	HOH	0	0.004	-0.008	9.189	0.691	0.691	0.000	0.000	0.000	0.000
307	A	503	HOH	0	-0.047	-0.034	25.047	-0.095	-0.095	0.000	0.000	0.000	0.000
308	A	504	HOH	0	-0.023	-0.026	23.273	-0.037	-0.037	0.000	0.000	0.000	0.000
309	A	505	HOH	0	-0.012	-0.016	29.922	-0.110	-0.110	0.000	0.000	0.000	0.000
310	A	506	HOH	0	-0.016	-0.049	33.133	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	507	HOH	0	0.003	0.003	23.838	-0.049	-0.049	0.000	0.000	0.000	0.000
312	A	508	HOH	0	0.037	0.025	15.632	0.074	0.074	0.000	0.000	0.000	0.000
313	A	509	HOH	0	0.053	0.025	19.851	-0.257	-0.257	0.000	0.000	0.000	0.000
314	A	510	HOH	0	-0.076	-0.051	35.559	0.091	0.091	0.000	0.000	0.000	0.000
315	A	511	HOH	0	-0.038	-0.031	37.779	0.059	0.059	0.000	0.000	0.000	0.000
316	A	512	HOH	0	-0.020	-0.023	36.540	-0.030	-0.030	0.000	0.000	0.000	0.000
317	A	513	HOH	0	-0.033	-0.026	23.488	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	514	HOH	0	-0.016	-0.021	27.936	-0.032	-0.032	0.000	0.000	0.000	0.000
319	A	515	HOH	0	-0.059	-0.051	32.088	-0.136	-0.136	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #320(A:401:S88)