FMO DATABASE

FMODB ID: GQG51

Calculation Name: 7JRN-J-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-amino-2-methyl-n-[(1r)-1-naphthalen-1-ylethyl]benzamide

ligand 3-letter code: TTT

PDB ID: 7JRN

Chain ID: J

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-09-03

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	353
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4786414.975905
FMO2-HF: Nuclear repulsion	4655107.37572
FMO2-HF: Total energy	-131307.600185
FMO2-MP2: Total energy	-131681.685979

3D Structure

Snapshot

Ligand structure

TTT

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.
-121.245	-96.991	83.190	-32.025	-75.417	0.045

Interactive mode: IFIE and PIEDA for fragment #353(J:401:TTT )

Summations of interaction energy for fragment #353(J:401:TTT )

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.
-121.245	-96.991	83.19	-32.025	-75.417	-0.045

Interaction energy analysis for fragmet #353(J:401:TTT )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.010

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	J	1	GLU	-1	-0.853	-0.903	51.200	-0.126	-0.126	0.000	0.000	0.000	0.000
2	J	2	VAL	0	0.002	0.007	48.270	-0.004	-0.004	0.000	0.000	0.000	0.000
3	J	3	ARG	1	0.899	0.936	45.688	0.153	0.153	0.000	0.000	0.000	0.000
4	J	4	THR	0	-0.004	0.003	45.599	-0.003	-0.003	0.000	0.000	0.000	0.000
5	J	5	ILE	0	-0.025	-0.004	40.315	0.003	0.003	0.000	0.000	0.000	0.000
6	J	6	LYS	1	0.934	0.974	42.202	0.238	0.238	0.000	0.000	0.000	0.000
7	J	7	VAL	0	-0.024	-0.019	37.312	-0.003	-0.003	0.000	0.000	0.000	0.000
8	J	8	PHE	0	0.006	0.000	36.151	0.012	0.012	0.000	0.000	0.000	0.000
9	J	9	THR	0	0.010	0.028	33.692	-0.010	-0.010	0.000	0.000	0.000	0.000
10	J	10	THR	0	0.025	0.010	29.936	-0.001	-0.001	0.000	0.000	0.000	0.000
11	J	11	VAL	0	0.015	0.002	27.515	-0.010	-0.010	0.000	0.000	0.000	0.000
12	J	12	ASP	-1	-0.729	-0.843	26.539	-0.539	-0.539	0.000	0.000	0.000	0.000
13	J	13	ASN	0	-0.088	-0.041	28.099	-0.008	-0.008	0.000	0.000	0.000	0.000
14	J	14	ILE	0	-0.048	-0.012	30.243	0.009	0.009	0.000	0.000	0.000	0.000
15	J	15	ASN	0	-0.054	-0.037	32.759	0.048	0.048	0.000	0.000	0.000	0.000
16	J	16	LEU	0	-0.036	-0.016	33.435	-0.004	-0.004	0.000	0.000	0.000	0.000
17	J	17	HIS	0	-0.013	-0.012	34.820	0.039	0.039	0.000	0.000	0.000	0.000
18	J	18	THR	0	-0.044	-0.031	37.811	-0.001	-0.001	0.000	0.000	0.000	0.000
19	J	19	GLN	0	-0.012	0.000	37.557	0.019	0.019	0.000	0.000	0.000	0.000
20	J	20	VAL	0	-0.014	-0.010	40.819	0.000	0.000	0.000	0.000	0.000	0.000
21	J	21	VAL	0	-0.009	0.009	38.510	0.001	0.001	0.000	0.000	0.000	0.000
22	J	22	ASP	-1	-0.767	-0.917	41.917	-0.157	-0.157	0.000	0.000	0.000	0.000
23	J	23	MET	0	-0.045	-0.006	42.112	-0.005	-0.005	0.000	0.000	0.000	0.000
24	J	24	SER	0	-0.028	-0.003	43.060	0.004	0.004	0.000	0.000	0.000	0.000
25	J	25	MET	0	-0.017	0.011	40.571	0.003	0.003	0.000	0.000	0.000	0.000
26	J	26	THR	0	-0.049	-0.040	35.302	-0.001	-0.001	0.000	0.000	0.000	0.000
27	J	27	TYR	0	0.065	0.014	33.783	0.003	0.003	0.000	0.000	0.000	0.000
28	J	28	GLY	0	-0.005	-0.013	32.930	-0.008	-0.008	0.000	0.000	0.000	0.000
29	J	29	GLN	0	-0.070	-0.027	33.745	-0.001	-0.001	0.000	0.000	0.000	0.000
30	J	30	GLN	0	-0.019	-0.001	37.051	0.007	0.007	0.000	0.000	0.000	0.000
31	J	31	PHE	0	0.016	-0.010	33.631	0.000	0.000	0.000	0.000	0.000	0.000
32	J	32	GLY	0	0.038	0.041	32.063	-0.016	-0.016	0.000	0.000	0.000	0.000
33	J	33	PRO	0	-0.051	-0.050	27.102	0.003	0.003	0.000	0.000	0.000	0.000
34	J	34	THR	0	0.005	0.018	29.110	-0.008	-0.008	0.000	0.000	0.000	0.000
35	J	35	TYR	0	-0.022	-0.022	23.354	-0.009	-0.009	0.000	0.000	0.000	0.000
36	J	36	LEU	0	0.029	0.019	27.952	0.008	0.008	0.000	0.000	0.000	0.000
37	J	37	ASP	-1	-0.873	-0.940	26.650	-0.448	-0.448	0.000	0.000	0.000	0.000
38	J	38	GLY	0	0.037	0.012	23.131	-0.026	-0.026	0.000	0.000	0.000	0.000
39	J	39	ALA	0	-0.071	-0.027	23.548	-0.010	-0.010	0.000	0.000	0.000	0.000
40	J	40	ASP	-1	-0.768	-0.857	25.220	-0.348	-0.348	0.000	0.000	0.000	0.000
41	J	41	VAL	0	0.004	0.002	26.908	0.027	0.027	0.000	0.000	0.000	0.000
42	J	42	THR	0	0.003	-0.012	28.536	0.021	0.021	0.000	0.000	0.000	0.000
43	J	43	LYS	1	0.848	0.905	27.252	0.323	0.323	0.000	0.000	0.000	0.000
44	J	44	ILE	0	-0.017	0.004	31.459	0.018	0.018	0.000	0.000	0.000	0.000
45	J	45	LYS	1	0.878	0.931	34.935	0.149	0.149	0.000	0.000	0.000	0.000
46	J	46	PRO	0	-0.001	0.009	38.093	-0.004	-0.004	0.000	0.000	0.000	0.000
47	J	47	HIS	0	0.057	0.048	38.738	0.006	0.006	0.000	0.000	0.000	0.000
48	J	48	ASN	0	0.072	0.011	40.455	-0.009	-0.009	0.000	0.000	0.000	0.000
49	J	49	SER	0	-0.046	-0.030	38.704	-0.008	-0.008	0.000	0.000	0.000	0.000
50	J	50	HIS	0	0.030	0.021	35.561	-0.012	-0.012	0.000	0.000	0.000	0.000
51	J	51	GLU	-1	-0.744	-0.843	38.384	-0.213	-0.213	0.000	0.000	0.000	0.000
52	J	52	GLY	0	-0.053	-0.022	40.147	0.001	0.001	0.000	0.000	0.000	0.000
53	J	53	LYS	1	0.847	0.917	34.495	0.272	0.272	0.000	0.000	0.000	0.000
54	J	54	THR	0	0.011	-0.001	31.832	0.019	0.019	0.000	0.000	0.000	0.000
55	J	55	PHE	0	-0.042	-0.025	31.090	-0.013	-0.013	0.000	0.000	0.000	0.000
56	J	56	TYR	0	0.013	0.002	26.418	0.000	0.000	0.000	0.000	0.000	0.000
57	J	57	VAL	0	0.012	-0.006	28.848	0.016	0.016	0.000	0.000	0.000	0.000
58	J	58	LEU	0	-0.006	-0.010	24.697	-0.038	-0.038	0.000	0.000	0.000	0.000
59	J	59	PRO	0	0.005	-0.005	26.693	0.029	0.029	0.000	0.000	0.000	0.000
60	J	60	ASN	0	0.003	0.008	29.578	-0.003	-0.003	0.000	0.000	0.000	0.000
61	J	61	ASP	-1	-0.774	-0.893	32.219	-0.310	-0.310	0.000	0.000	0.000	0.000
62	J	62	ASP	-1	-0.817	-0.884	33.074	-0.348	-0.348	0.000	0.000	0.000	0.000
63	J	63	THR	0	-0.017	-0.014	33.909	-0.015	-0.015	0.000	0.000	0.000	0.000
64	J	64	LEU	0	0.010	0.007	31.049	-0.025	-0.025	0.000	0.000	0.000	0.000
65	J	65	ARG	1	0.797	0.890	29.194	0.326	0.326	0.000	0.000	0.000	0.000
66	J	66	VAL	0	-0.004	0.014	29.095	-0.037	-0.037	0.000	0.000	0.000	0.000
67	J	67	GLU	-1	-0.760	-0.854	30.001	-0.434	-0.434	0.000	0.000	0.000	0.000
68	J	68	ALA	0	-0.020	-0.021	25.945	-0.035	-0.035	0.000	0.000	0.000	0.000
69	J	69	PHE	0	-0.031	-0.013	24.201	-0.069	-0.069	0.000	0.000	0.000	0.000
70	J	70	GLU	-1	-0.905	-0.962	26.194	-0.527	-0.527	0.000	0.000	0.000	0.000
71	J	71	TYR	0	-0.070	-0.052	25.388	-0.047	-0.047	0.000	0.000	0.000	0.000
72	J	72	TYR	0	-0.055	-0.061	21.353	-0.075	-0.075	0.000	0.000	0.000	0.000
73	J	73	HIS	0	-0.036	0.007	21.316	-0.104	-0.104	0.000	0.000	0.000	0.000
74	J	74	THR	0	0.014	-0.012	18.813	-0.047	-0.047	0.000	0.000	0.000	0.000
75	J	75	THR	0	0.050	0.022	21.614	0.042	0.042	0.000	0.000	0.000	0.000
76	J	76	ASP	-1	-0.822	-0.864	17.137	-0.942	-0.942	0.000	0.000	0.000	0.000
77	J	77	PRO	0	0.013	-0.002	20.299	-0.021	-0.021	0.000	0.000	0.000	0.000
78	J	78	SER	0	-0.070	-0.040	17.750	-0.003	-0.003	0.000	0.000	0.000	0.000
79	J	79	PHE	0	0.011	0.006	16.565	-0.010	-0.010	0.000	0.000	0.000	0.000
80	J	80	LEU	0	0.041	0.015	18.727	-0.053	-0.053	0.000	0.000	0.000	0.000
81	J	81	GLY	0	0.028	0.022	21.042	0.002	0.002	0.000	0.000	0.000	0.000
82	J	82	ARG	1	0.781	0.859	13.427	1.366	1.366	0.000	0.000	0.000	0.000
83	J	83	TYR	0	0.028	0.020	16.634	-0.096	-0.096	0.000	0.000	0.000	0.000
84	J	84	MET	0	-0.031	0.001	18.541	0.016	0.016	0.000	0.000	0.000	0.000
85	J	85	SER	0	-0.014	-0.006	17.919	0.023	0.023	0.000	0.000	0.000	0.000
86	J	86	ALA	0	0.009	0.009	14.979	0.018	0.018	0.000	0.000	0.000	0.000
87	J	87	LEU	0	0.041	0.012	16.391	0.015	0.015	0.000	0.000	0.000	0.000
88	J	88	ASN	0	-0.054	-0.033	19.402	0.069	0.069	0.000	0.000	0.000	0.000
89	J	89	HIS	0	0.027	0.004	16.544	0.102	0.102	0.000	0.000	0.000	0.000
90	J	90	THR	0	0.040	0.017	15.151	0.077	0.077	0.000	0.000	0.000	0.000
91	J	91	LYS	1	0.849	0.943	17.814	0.540	0.540	0.000	0.000	0.000	0.000
92	J	92	LYS	1	0.886	0.948	20.557	0.527	0.527	0.000	0.000	0.000	0.000
93	J	93	TRP	0	-0.018	-0.009	12.095	0.014	0.014	0.000	0.000	0.000	0.000
94	J	94	LYS	1	0.838	0.919	19.066	0.536	0.536	0.000	0.000	0.000	0.000
95	J	95	TYR	0	0.053	-0.002	16.853	-0.085	-0.085	0.000	0.000	0.000	0.000
96	J	96	PRO	0	-0.034	0.000	19.055	0.050	0.050	0.000	0.000	0.000	0.000
97	J	97	GLN	0	0.122	0.062	21.201	-0.097	-0.097	0.000	0.000	0.000	0.000
98	J	98	VAL	0	-0.011	-0.014	19.388	0.064	0.064	0.000	0.000	0.000	0.000
99	J	99	ASN	0	-0.004	-0.006	21.383	-0.084	-0.084	0.000	0.000	0.000	0.000
100	J	100	GLY	0	0.019	0.017	23.517	0.019	0.019	0.000	0.000	0.000	0.000
101	J	101	LEU	0	-0.048	-0.009	18.980	-0.005	-0.005	0.000	0.000	0.000	0.000
102	J	102	THR	0	0.027	0.014	19.761	0.038	0.038	0.000	0.000	0.000	0.000
103	J	103	SER	0	-0.002	-0.014	16.315	-0.173	-0.173	0.000	0.000	0.000	0.000
104	J	104	ILE	0	-0.027	-0.025	12.897	0.058	0.058	0.000	0.000	0.000	0.000
105	J	105	LYS	1	0.898	0.956	15.261	0.436	0.436	0.000	0.000	0.000	0.000
106	J	106	TRP	0	0.013	0.011	9.735	-0.029	-0.029	0.000	0.000	0.000	0.000
107	J	107	ALA	0	-0.005	-0.022	12.643	0.169	0.169	0.000	0.000	0.000	0.000
108	J	108	ASP	-1	-0.858	-0.920	11.854	-0.937	-0.937	0.000	0.000	0.000	0.000
109	J	109	ASN	0	-0.025	-0.012	6.409	-0.157	-0.157	0.000	0.000	0.000	0.000
110	J	110	ASN	0	0.087	0.048	7.290	-0.640	-0.640	0.000	0.000	0.000	0.000
111	J	111	CYS	0	-0.040	-0.005	7.076	-0.246	-0.246	0.000	0.000	0.000	0.000
112	J	112	TYR	0	0.058	0.025	4.712	-0.355	-0.151	0.000	-0.011	-0.194	0.000
113	J	113	LEU	0	0.021	0.015	6.812	0.091	0.091	0.000	0.000	0.000	0.000
114	J	114	ALA	0	-0.013	-0.007	9.871	0.227	0.227	0.000	0.000	0.000	0.000
115	J	115	THR	0	0.029	0.016	7.695	0.338	0.338	0.000	0.000	0.000	0.000
116	J	116	ALA	0	0.023	0.024	9.677	0.134	0.134	0.000	0.000	0.000	0.000
117	J	117	LEU	0	0.004	-0.002	11.424	0.213	0.213	0.000	0.000	0.000	0.000
118	J	118	LEU	0	-0.022	-0.013	14.050	0.167	0.167	0.000	0.000	0.000	0.000
119	J	119	THR	0	-0.012	-0.024	11.959	0.174	0.174	0.000	0.000	0.000	0.000
120	J	120	LEU	0	0.006	0.006	14.586	0.162	0.162	0.000	0.000	0.000	0.000
121	J	121	GLN	0	-0.067	-0.012	16.927	0.216	0.216	0.000	0.000	0.000	0.000
122	J	122	GLN	0	0.026	0.028	17.562	0.132	0.132	0.000	0.000	0.000	0.000
123	J	123	ILE	0	-0.081	-0.042	15.211	0.063	0.063	0.000	0.000	0.000	0.000
124	J	124	GLU	-1	-0.892	-0.911	19.377	-0.636	-0.636	0.000	0.000	0.000	0.000
125	J	125	LEU	0	0.019	0.005	17.018	-0.026	-0.026	0.000	0.000	0.000	0.000
126	J	126	LYS	1	0.918	0.975	21.008	0.671	0.671	0.000	0.000	0.000	0.000
127	J	127	PHE	0	0.003	-0.010	17.783	-0.025	-0.025	0.000	0.000	0.000	0.000
128	J	128	ASN	0	0.025	0.001	22.637	0.117	0.117	0.000	0.000	0.000	0.000
129	J	129	PRO	0	0.064	0.042	20.667	0.061	0.061	0.000	0.000	0.000	0.000
130	J	130	PRO	0	0.001	-0.003	23.786	-0.043	-0.043	0.000	0.000	0.000	0.000
131	J	131	ALA	0	0.039	0.044	22.279	-0.005	-0.005	0.000	0.000	0.000	0.000
132	J	132	LEU	0	-0.037	-0.025	17.616	-0.027	-0.027	0.000	0.000	0.000	0.000
133	J	133	GLN	0	-0.055	-0.022	21.576	0.029	0.029	0.000	0.000	0.000	0.000
134	J	134	ASP	-1	-0.764	-0.853	24.779	-0.600	-0.600	0.000	0.000	0.000	0.000
135	J	135	ALA	0	-0.035	-0.024	21.049	0.008	0.008	0.000	0.000	0.000	0.000
136	J	136	TYR	0	-0.043	-0.032	19.724	0.032	0.032	0.000	0.000	0.000	0.000
137	J	137	TYR	0	0.001	-0.004	21.984	0.014	0.014	0.000	0.000	0.000	0.000
138	J	138	ARG	1	0.837	0.897	24.717	0.633	0.633	0.000	0.000	0.000	0.000
139	J	139	ALA	0	0.007	-0.008	19.813	0.012	0.012	0.000	0.000	0.000	0.000
140	J	140	ARG	1	0.896	0.957	21.912	0.648	0.648	0.000	0.000	0.000	0.000
141	J	141	ALA	0	-0.043	-0.010	23.758	0.038	0.038	0.000	0.000	0.000	0.000
142	J	142	GLY	0	0.012	0.014	23.461	0.045	0.045	0.000	0.000	0.000	0.000
143	J	143	GLU	-1	-0.878	-0.924	22.665	-0.596	-0.596	0.000	0.000	0.000	0.000
144	J	144	ALA	0	0.016	0.011	18.373	-0.013	-0.013	0.000	0.000	0.000	0.000
145	J	145	ALA	0	0.011	0.014	18.281	-0.113	-0.113	0.000	0.000	0.000	0.000
146	J	146	ASN	0	0.058	0.028	18.698	-0.063	-0.063	0.000	0.000	0.000	0.000
147	J	147	PHE	0	0.064	0.033	16.582	-0.073	-0.073	0.000	0.000	0.000	0.000
148	J	148	CYS	0	-0.015	-0.008	14.491	-0.169	-0.169	0.000	0.000	0.000	0.000
149	J	149	ALA	0	-0.016	0.001	13.871	-0.182	-0.182	0.000	0.000	0.000	0.000
150	J	150	LEU	0	0.025	0.013	15.648	-0.054	-0.054	0.000	0.000	0.000	0.000
151	J	151	ILE	0	-0.001	0.014	10.724	-0.092	-0.092	0.000	0.000	0.000	0.000
152	J	152	LEU	0	-0.011	0.003	9.445	-0.221	-0.221	0.000	0.000	0.000	0.000
153	J	153	ALA	0	0.002	0.013	11.500	-0.097	-0.097	0.000	0.000	0.000	0.000
154	J	154	TYR	0	-0.047	-0.060	13.831	0.020	0.020	0.000	0.000	0.000	0.000
155	J	155	CYS	0	-0.059	-0.024	8.263	-0.076	-0.076	0.000	0.000	0.000	0.000
156	J	156	ASN	0	-0.063	-0.030	8.379	-0.408	-0.408	0.000	0.000	0.000	0.000
157	J	157	LYS	1	0.849	0.942	2.769	8.764	9.338	0.093	-0.143	-0.524	0.000
158	J	158	THR	0	-0.035	-0.033	8.421	0.467	0.467	0.000	0.000	0.000	0.000
159	J	159	VAL	0	0.001	-0.007	9.387	-0.249	-0.249	0.000	0.000	0.000	0.000
160	J	160	GLY	0	-0.008	0.000	10.112	0.259	0.259	0.000	0.000	0.000	0.000
161	J	161	GLU	-1	-0.886	-0.913	5.110	-2.875	-2.875	0.000	0.000	0.000	0.000
162	J	162	LEU	0	-0.006	-0.005	2.218	-1.755	-0.724	1.332	-0.442	-1.920	0.000
163	J	163	GLY	0	0.026	0.007	2.403	-4.700	-2.449	1.640	-1.634	-2.256	-0.018
164	J	164	ASP	-1	-0.780	-0.888	1.813	-36.868	-34.637	18.116	-7.345	-13.002	-0.077
165	J	165	VAL	0	0.023	0.017	3.511	1.237	1.538	0.111	0.396	-0.808	0.003
166	J	166	ARG	1	0.931	0.969	4.277	6.242	6.714	0.000	-0.024	-0.449	0.000
167	J	167	GLU	-1	-0.806	-0.878	3.454	-12.525	-10.630	0.037	-0.940	-0.992	-0.005
168	J	168	THR	0	-0.031	-0.043	6.694	1.078	1.078	0.000	0.000	0.000	0.000
169	J	169	MET	0	-0.039	-0.027	8.989	0.677	0.677	0.000	0.000	0.000	0.000
170	J	170	SER	0	-0.016	-0.003	10.076	0.522	0.522	0.000	0.000	0.000	0.000
171	J	171	TYR	0	0.035	0.014	10.403	0.454	0.454	0.000	0.000	0.000	0.000
172	J	172	LEU	0	0.002	-0.008	12.363	0.343	0.343	0.000	0.000	0.000	0.000
173	J	173	PHE	0	-0.010	-0.030	12.792	0.220	0.220	0.000	0.000	0.000	0.000
174	J	174	GLN	0	0.006	0.016	13.711	0.329	0.329	0.000	0.000	0.000	0.000
175	J	175	HIS	0	-0.006	0.030	16.249	0.230	0.230	0.000	0.000	0.000	0.000
176	J	176	ALA	0	-0.003	0.003	19.292	0.070	0.070	0.000	0.000	0.000	0.000
177	J	177	ASN	0	-0.040	-0.015	21.063	0.037	0.037	0.000	0.000	0.000	0.000
178	J	178	LEU	0	0.028	0.002	18.440	0.003	0.003	0.000	0.000	0.000	0.000
179	J	179	ASP	-1	-0.809	-0.889	22.930	-0.628	-0.628	0.000	0.000	0.000	0.000
180	J	180	SER	0	-0.036	-0.019	25.936	0.029	0.029	0.000	0.000	0.000	0.000
181	J	181	CYS	0	-0.011	0.024	21.523	0.013	0.013	0.000	0.000	0.000	0.000
182	J	182	LYS	1	0.832	0.892	23.514	0.330	0.330	0.000	0.000	0.000	0.000
183	J	183	ARG	1	0.858	0.948	14.819	0.686	0.686	0.000	0.000	0.000	0.000
184	J	184	VAL	0	-0.034	-0.002	22.109	0.006	0.006	0.000	0.000	0.000	0.000
185	J	185	LEU	0	0.004	0.002	17.932	0.012	0.012	0.000	0.000	0.000	0.000
186	J	186	ASN	0	-0.004	-0.030	22.273	0.004	0.004	0.000	0.000	0.000	0.000
187	J	187	VAL	0	-0.017	-0.012	20.840	0.020	0.020	0.000	0.000	0.000	0.000
188	J	188	VAL	0	0.047	0.032	23.518	0.000	0.000	0.000	0.000	0.000	0.000
189	J	189	CYS	0	-0.047	-0.019	25.103	0.034	0.034	0.000	0.000	0.000	0.000
190	J	190	LYS	1	0.971	0.969	26.964	-0.132	-0.132	0.000	0.000	0.000	0.000
191	J	191	THR	0	-0.034	-0.040	27.152	-0.006	-0.006	0.000	0.000	0.000	0.000
192	J	192	CYS	0	0.011	0.004	27.648	-0.005	-0.005	0.000	0.000	0.000	0.000
193	J	193	GLY	0	0.044	0.029	29.081	-0.010	-0.010	0.000	0.000	0.000	0.000
194	J	194	GLN	0	0.004	0.001	28.350	0.004	0.004	0.000	0.000	0.000	0.000
195	J	195	GLN	0	0.018	0.020	24.279	-0.004	-0.004	0.000	0.000	0.000	0.000
196	J	196	GLN	0	0.014	0.002	25.572	-0.016	-0.016	0.000	0.000	0.000	0.000
197	J	197	THR	0	-0.010	-0.002	22.108	-0.012	-0.012	0.000	0.000	0.000	0.000
198	J	198	THR	0	-0.001	-0.004	23.601	0.003	0.003	0.000	0.000	0.000	0.000
199	J	199	LEU	0	0.004	0.007	17.404	0.007	0.007	0.000	0.000	0.000	0.000
200	J	200	LYS	1	0.830	0.881	21.397	0.539	0.539	0.000	0.000	0.000	0.000
201	J	201	GLY	0	0.054	0.044	20.853	-0.031	-0.031	0.000	0.000	0.000	0.000
202	J	202	VAL	0	0.046	0.007	14.540	0.005	0.005	0.000	0.000	0.000	0.000
203	J	203	GLU	-1	-0.912	-0.964	15.267	-0.806	-0.806	0.000	0.000	0.000	0.000
204	J	204	ALA	0	-0.052	-0.021	16.304	0.074	0.074	0.000	0.000	0.000	0.000
205	J	205	VAL	0	0.036	0.024	15.725	0.079	0.079	0.000	0.000	0.000	0.000
206	J	206	MET	0	0.003	0.018	9.614	-0.105	-0.105	0.000	0.000	0.000	0.000
207	J	207	TYR	0	0.007	0.011	11.440	0.181	0.181	0.000	0.000	0.000	0.000
208	J	208	MET	0	-0.001	0.010	2.778	-1.119	-0.491	0.235	-0.173	-0.690	0.001
209	J	209	GLY	0	-0.042	-0.028	8.103	0.162	0.162	0.000	0.000	0.000	0.000
210	J	210	THR	0	-0.061	-0.037	9.252	0.249	0.249	0.000	0.000	0.000	0.000
211	J	211	LEU	0	0.067	0.049	8.323	-0.221	-0.221	0.000	0.000	0.000	0.000
212	J	212	SER	0	-0.021	0.010	11.940	-0.154	-0.154	0.000	0.000	0.000	0.000
213	J	213	TYR	0	0.012	-0.048	15.725	0.007	0.007	0.000	0.000	0.000	0.000
214	J	214	GLU	-1	-0.799	-0.893	17.699	-0.156	-0.156	0.000	0.000	0.000	0.000
215	J	215	GLN	0	0.016	0.000	16.989	-0.010	-0.010	0.000	0.000	0.000	0.000
216	J	216	PHE	0	-0.019	-0.007	16.189	0.021	0.021	0.000	0.000	0.000	0.000
217	J	217	LYS	1	0.867	0.952	18.080	0.260	0.260	0.000	0.000	0.000	0.000
218	J	218	LYS	1	0.875	0.942	21.851	0.065	0.065	0.000	0.000	0.000	0.000
219	J	219	GLY	0	0.022	0.005	20.920	0.001	0.001	0.000	0.000	0.000	0.000
220	J	220	VAL	0	-0.072	-0.033	15.439	0.039	0.039	0.000	0.000	0.000	0.000
221	J	221	GLN	0	-0.009	-0.008	17.381	-0.031	-0.031	0.000	0.000	0.000	0.000
222	J	222	ILE	0	-0.008	-0.005	14.987	0.051	0.051	0.000	0.000	0.000	0.000
223	J	223	PRO	0	0.034	0.005	15.331	-0.020	-0.020	0.000	0.000	0.000	0.000
224	J	224	CYS	0	-0.015	0.015	18.183	-0.029	-0.029	0.000	0.000	0.000	0.000
225	J	225	THR	0	0.045	0.009	20.174	0.019	0.019	0.000	0.000	0.000	0.000
226	J	226	CYS	0	0.021	0.043	23.009	0.027	0.027	0.000	0.000	0.000	0.000
227	J	227	GLY	0	0.006	0.000	24.048	-0.007	-0.007	0.000	0.000	0.000	0.000
228	J	228	LYS	1	0.891	0.931	22.705	-0.141	-0.141	0.000	0.000	0.000	0.000
229	J	229	GLN	0	0.020	0.022	17.528	-0.016	-0.016	0.000	0.000	0.000	0.000
230	J	230	ALA	0	-0.001	0.006	20.965	-0.016	-0.016	0.000	0.000	0.000	0.000
231	J	231	THR	0	0.000	-0.002	20.557	0.026	0.026	0.000	0.000	0.000	0.000
232	J	232	LYS	1	0.935	0.973	15.379	0.126	0.126	0.000	0.000	0.000	0.000
233	J	233	TYR	0	0.033	0.033	19.770	0.024	0.024	0.000	0.000	0.000	0.000
234	J	234	LEU	0	-0.037	-0.003	19.628	-0.019	-0.019	0.000	0.000	0.000	0.000
235	J	235	VAL	0	-0.011	-0.014	21.925	0.019	0.019	0.000	0.000	0.000	0.000
236	J	236	GLN	0	0.044	0.035	24.555	0.032	0.032	0.000	0.000	0.000	0.000
237	J	237	GLN	0	-0.041	-0.024	19.830	0.000	0.000	0.000	0.000	0.000	0.000
238	J	238	GLU	-1	-0.775	-0.838	23.524	-0.346	-0.346	0.000	0.000	0.000	0.000
239	J	239	SER	0	0.039	-0.005	20.436	-0.015	-0.015	0.000	0.000	0.000	0.000
240	J	240	PRO	0	0.046	0.044	21.414	0.027	0.027	0.000	0.000	0.000	0.000
241	J	241	PHE	0	-0.016	-0.002	15.359	0.000	0.000	0.000	0.000	0.000	0.000
242	J	242	VAL	0	-0.010	0.015	16.425	0.001	0.001	0.000	0.000	0.000	0.000
243	J	243	MET	0	-0.035	-0.004	7.880	0.000	0.000	0.000	0.000	0.000	0.000
244	J	244	MET	0	-0.092	-0.028	11.635	-0.014	-0.014	0.000	0.000	0.000	0.000
245	J	245	SER	0	0.038	-0.009	6.078	-0.062	-0.062	0.000	0.000	0.000	0.000
246	J	246	ALA	0	-0.021	-0.016	6.222	0.104	0.104	0.000	0.000	0.000	0.000
247	J	247	PRO	0	0.015	0.000	2.596	-2.447	0.076	1.139	-1.017	-2.645	0.011
248	J	248	PRO	0	-0.002	0.013	2.823	-6.130	-3.489	5.787	-1.364	-7.064	0.016
249	J	249	ALA	0	0.000	0.011	5.708	0.030	0.030	0.000	0.000	0.000	0.000
250	J	250	GLN	0	-0.045	-0.032	8.778	-0.338	-0.338	0.000	0.000	0.000	0.000
251	J	251	TYR	0	0.005	-0.002	11.556	0.012	0.012	0.000	0.000	0.000	0.000
252	J	252	GLU	-1	-0.846	-0.929	13.306	0.020	0.020	0.000	0.000	0.000	0.000
253	J	253	LEU	0	-0.042	-0.007	12.407	-0.018	-0.018	0.000	0.000	0.000	0.000
254	J	254	LYS	1	0.852	0.906	16.705	0.007	0.007	0.000	0.000	0.000	0.000
255	J	255	HIS	0	-0.007	-0.017	20.314	-0.025	-0.025	0.000	0.000	0.000	0.000
256	J	256	GLY	0	0.029	0.023	21.701	0.026	0.026	0.000	0.000	0.000	0.000
257	J	257	THR	0	-0.066	-0.040	20.084	0.014	0.014	0.000	0.000	0.000	0.000
258	J	258	PHE	0	-0.041	-0.016	15.088	0.001	0.001	0.000	0.000	0.000	0.000
259	J	259	THR	0	-0.026	-0.005	17.261	0.029	0.029	0.000	0.000	0.000	0.000
260	J	260	CYS	0	0.009	0.001	13.389	0.039	0.039	0.000	0.000	0.000	0.000
261	J	261	ALA	0	-0.004	0.001	10.820	-0.005	-0.005	0.000	0.000	0.000	0.000
262	J	262	SER	0	-0.027	-0.011	6.475	0.149	0.149	0.000	0.000	0.000	0.000
263	J	263	GLU	-1	-0.819	-0.896	6.685	-0.326	-0.326	0.000	0.000	0.000	0.000
264	J	264	TYR	0	-0.035	-0.030	2.565	-8.969	-3.359	6.179	-2.572	-9.217	-0.033
265	J	265	THR	0	-0.020	-0.012	4.938	0.968	1.064	0.000	-0.005	-0.091	0.000
266	J	266	GLY	0	0.032	0.019	6.412	-0.178	-0.178	0.000	0.000	0.000	0.000
267	J	267	ASN	0	0.020	0.001	3.539	-1.187	-0.793	0.006	-0.087	-0.313	0.000
268	J	268	TYR	0	0.053	0.032	2.678	-12.224	-1.963	5.966	-3.798	-12.429	0.016
269	J	269	GLN	0	0.002	-0.009	1.775	-22.821	-32.221	32.092	-8.845	-13.847	0.071
270	J	270	CYS	0	-0.092	-0.047	3.256	-6.806	-6.843	0.083	1.032	-1.078	0.004
271	J	271	GLY	0	0.036	0.030	3.615	-0.688	-0.447	0.001	-0.033	-0.209	0.000
272	J	272	HIS	0	-0.043	-0.050	5.374	-0.956	-0.854	0.000	-0.002	-0.099	0.000
273	J	273	TYR	0	0.010	-0.020	2.603	-3.041	-1.570	1.837	-0.727	-2.581	-0.006
274	J	274	LYS	1	0.860	0.924	7.060	0.738	0.738	0.000	0.000	0.000	0.000
275	J	275	HIS	0	-0.011	-0.003	9.661	0.012	0.012	0.000	0.000	0.000	0.000
276	J	276	ILE	0	-0.010	0.010	11.300	0.203	0.203	0.000	0.000	0.000	0.000
277	J	277	THR	0	-0.004	-0.037	14.081	-0.059	-0.059	0.000	0.000	0.000	0.000
278	J	278	SER	0	0.027	0.022	17.058	0.108	0.108	0.000	0.000	0.000	0.000
279	J	279	LYS	1	0.847	0.929	20.019	0.597	0.597	0.000	0.000	0.000	0.000
280	J	280	GLU	-1	-0.756	-0.853	23.385	-0.307	-0.307	0.000	0.000	0.000	0.000
281	J	281	THR	0	-0.032	-0.019	23.552	0.048	0.048	0.000	0.000	0.000	0.000
282	J	282	LEU	0	-0.046	-0.005	18.249	-0.055	-0.055	0.000	0.000	0.000	0.000
283	J	283	TYR	0	-0.044	-0.060	18.907	0.047	0.047	0.000	0.000	0.000	0.000
284	J	284	CYS	0	-0.031	-0.005	13.871	-0.083	-0.083	0.000	0.000	0.000	0.000
285	J	285	ILE	0	0.009	-0.015	15.416	0.070	0.070	0.000	0.000	0.000	0.000
286	J	286	ASP	-1	-0.785	-0.872	13.477	-0.819	-0.819	0.000	0.000	0.000	0.000
287	J	287	GLY	0	0.068	0.031	14.448	0.083	0.083	0.000	0.000	0.000	0.000
288	J	288	ALA	0	-0.018	-0.020	15.291	0.012	0.012	0.000	0.000	0.000	0.000
289	J	289	LEU	0	-0.047	-0.002	17.676	0.069	0.069	0.000	0.000	0.000	0.000
290	J	290	LEU	0	-0.004	0.003	18.282	-0.070	-0.070	0.000	0.000	0.000	0.000
291	J	291	THR	0	-0.012	0.000	18.576	0.073	0.073	0.000	0.000	0.000	0.000
292	J	292	LYS	1	0.887	0.947	19.968	0.218	0.218	0.000	0.000	0.000	0.000
293	J	293	SER	0	-0.020	-0.015	19.981	0.026	0.026	0.000	0.000	0.000	0.000
294	J	294	SER	0	0.050	0.025	22.164	-0.028	-0.028	0.000	0.000	0.000	0.000
295	J	295	GLU	-1	-0.885	-0.939	21.298	0.009	0.009	0.000	0.000	0.000	0.000
296	J	296	TYR	0	-0.013	-0.047	11.638	-0.001	-0.001	0.000	0.000	0.000	0.000
297	J	297	LYS	1	0.898	0.949	15.227	-0.094	-0.094	0.000	0.000	0.000	0.000
298	J	298	GLY	0	0.040	0.047	11.958	-0.016	-0.016	0.000	0.000	0.000	0.000
299	J	299	PRO	0	0.006	0.014	7.049	0.066	0.066	0.000	0.000	0.000	0.000
300	J	300	ILE	0	0.012	0.013	7.149	-0.397	-0.397	0.000	0.000	0.000	0.000
301	J	301	THR	0	0.006	0.000	2.143	0.192	0.654	1.602	-0.386	-1.678	0.003
302	J	302	ASP	-1	-0.748	-0.856	5.464	-4.742	-4.742	0.000	0.000	0.000	0.000
303	J	303	VAL	0	0.000	-0.002	7.752	0.192	0.192	0.000	0.000	0.000	0.000
304	J	304	PHE	0	0.023	0.003	9.920	-0.013	-0.013	0.000	0.000	0.000	0.000
305	J	305	TYR	0	0.002	-0.040	14.116	0.153	0.153	0.000	0.000	0.000	0.000
306	J	306	LYS	1	0.902	0.948	17.713	0.651	0.651	0.000	0.000	0.000	0.000
307	J	307	GLU	-1	-0.837	-0.879	20.696	-0.354	-0.354	0.000	0.000	0.000	0.000
308	J	308	ASN	0	-0.052	-0.035	23.238	0.000	0.000	0.000	0.000	0.000	0.000
309	J	309	SER	0	-0.002	-0.022	26.444	-0.004	-0.004	0.000	0.000	0.000	0.000
310	J	310	TYR	0	-0.012	0.004	24.096	0.031	0.031	0.000	0.000	0.000	0.000
311	J	311	THR	0	-0.004	-0.040	26.886	-0.012	-0.012	0.000	0.000	0.000	0.000
312	J	312	THR	0	-0.039	0.002	26.550	0.018	0.018	0.000	0.000	0.000	0.000
313	J	313	THR	0	-0.011	-0.017	28.343	0.000	0.000	0.000	0.000	0.000	0.000
314	J	314	ILE	0	-0.086	-0.034	26.203	0.016	0.016	0.000	0.000	0.000	0.000
315	J	315	LYS	0	0.031	0.015	30.320	-0.015	-0.015	0.000	0.000	0.000	0.000
316	J	501	HOH	0	0.006	-0.027	31.736	-0.003	-0.003	0.000	0.000	0.000	0.000
317	J	503	HOH	0	-0.042	-0.040	22.173	-0.016	-0.016	0.000	0.000	0.000	0.000
318	J	504	HOH	0	-0.018	-0.017	8.042	0.050	0.050	0.000	0.000	0.000	0.000
319	J	505	HOH	0	-0.003	-0.017	3.283	-1.763	-1.295	0.054	-0.205	-0.316	-0.001
320	J	506	HOH	0	-0.032	-0.031	3.146	-3.641	-2.260	0.186	-0.855	-0.712	0.006
321	J	508	HOH	0	-0.064	-0.046	46.822	0.003	0.003	0.000	0.000	0.000	0.000
322	J	509	HOH	0	-0.004	-0.017	21.561	-0.024	-0.024	0.000	0.000	0.000	0.000
323	J	510	HOH	0	0.002	0.002	18.115	0.000	0.000	0.000	0.000	0.000	0.000
324	J	511	HOH	0	-0.006	-0.028	20.913	0.027	0.027	0.000	0.000	0.000	0.000
325	J	512	HOH	0	-0.006	-0.004	22.500	0.025	0.025	0.000	0.000	0.000	0.000
326	J	513	HOH	0	-0.019	-0.015	24.485	0.004	0.004	0.000	0.000	0.000	0.000
327	J	514	HOH	0	-0.008	-0.008	28.838	-0.001	-0.001	0.000	0.000	0.000	0.000
328	J	516	HOH	0	-0.020	-0.014	22.934	0.020	0.020	0.000	0.000	0.000	0.000
329	J	517	HOH	0	-0.036	-0.029	27.776	-0.007	-0.007	0.000	0.000	0.000	0.000
330	J	518	HOH	0	0.005	-0.004	28.096	-0.005	-0.005	0.000	0.000	0.000	0.000
331	J	519	HOH	0	-0.009	-0.006	25.494	-0.008	-0.008	0.000	0.000	0.000	0.000
332	J	521	HOH	0	0.032	0.020	11.452	-0.073	-0.073	0.000	0.000	0.000	0.000
333	J	522	HOH	0	-0.018	-0.017	15.302	0.035	0.035	0.000	0.000	0.000	0.000
334	J	523	HOH	0	-0.031	-0.027	50.910	-0.003	-0.003	0.000	0.000	0.000	0.000
335	J	524	HOH	0	-0.057	-0.034	30.198	0.016	0.016	0.000	0.000	0.000	0.000
336	J	525	HOH	0	0.029	0.015	17.785	0.019	0.019	0.000	0.000	0.000	0.000
337	J	526	HOH	0	-0.059	-0.048	52.796	0.001	0.001	0.000	0.000	0.000	0.000
338	J	527	HOH	0	0.041	0.027	28.914	-0.004	-0.004	0.000	0.000	0.000	0.000
339	J	528	HOH	0	0.003	0.001	39.523	0.000	0.000	0.000	0.000	0.000	0.000
340	J	529	HOH	0	-0.045	-0.043	1.953	-7.256	-8.802	6.694	-2.845	-2.303	-0.036
341	J	530	HOH	0	0.036	0.026	34.350	-0.002	-0.002	0.000	0.000	0.000	0.000
342	J	531	HOH	0	0.017	0.005	14.327	-0.026	-0.026	0.000	0.000	0.000	0.000
343	J	532	HOH	0	-0.013	-0.022	24.435	-0.015	-0.015	0.000	0.000	0.000	0.000
344	J	533	HOH	0	-0.020	-0.024	24.346	0.001	0.001	0.000	0.000	0.000	0.000
345	J	534	HOH	0	0.029	0.018	31.721	-0.006	-0.006	0.000	0.000	0.000	0.000
346	J	535	HOH	0	-0.001	-0.007	45.666	-0.001	-0.001	0.000	0.000	0.000	0.000
347	J	536	HOH	0	-0.038	-0.040	32.916	-0.007	-0.007	0.000	0.000	0.000	0.000
348	J	537	HOH	0	-0.015	-0.005	19.974	0.014	0.014	0.000	0.000	0.000	0.000
349	J	538	HOH	0	0.000	0.001	38.284	0.005	0.005	0.000	0.000	0.000	0.000
350	J	539	HOH	0	-0.028	-0.023	29.184	-0.001	-0.001	0.000	0.000	0.000	0.000
351	J	540	HOH	0	-0.002	-0.001	28.054	0.007	0.007	0.000	0.000	0.000	0.000
352	J	541	HOH	0	0.000	0.000	13.975	-0.036	-0.036	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #353(J:401:TTT )