FMO DATABASE

FMODB ID: 6321Z

Calculation Name: 7CMD-C-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: 7CMD

Chain ID: C

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

Reference: K. Fukuzawa, K. Kato, C. Watanabe et. Al., Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins. J. Chem. Inf. Model. 2021, 61, 9, 4594-4612.

DOI: 10.1021/acs.jcim.1c00694

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	349
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4688271.935493
FMO2-HF: Nuclear repulsion	4559783.56145
FMO2-HF: Total energy	-128488.374043
FMO2-MP2: Total energy	-128855.96942

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.
-113.497	-72.967	60.402	-27.379	-73.554	0.059

Interactive mode: IFIE and PIEDA for fragment #349(C:601:TTT )

Summations of interaction energy for fragment #349(C:601: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.
-113.497	-72.967	60.402	-27.379	-73.554	-0.059

Interaction energy analysis for fragmet #349(C:601:TTT )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.036

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	C	0	ALA	1	0.838	0.902	51.626	0.071	0.071	0.000	0.000	0.000	0.000
2	C	1	GLU	-1	-0.842	-0.918	52.199	-0.076	-0.076	0.000	0.000	0.000	0.000
3	C	2	VAL	0	0.017	0.007	49.471	-0.002	-0.002	0.000	0.000	0.000	0.000
4	C	3	ARG	1	0.932	0.971	45.542	0.095	0.095	0.000	0.000	0.000	0.000
5	C	4	THR	0	-0.008	-0.014	45.894	-0.002	-0.002	0.000	0.000	0.000	0.000
6	C	5	ILE	0	-0.033	0.001	40.538	0.003	0.003	0.000	0.000	0.000	0.000
7	C	6	LYS	1	0.951	0.974	43.571	0.117	0.117	0.000	0.000	0.000	0.000
8	C	7	VAL	0	-0.021	-0.016	38.011	-0.001	-0.001	0.000	0.000	0.000	0.000
9	C	8	PHE	0	0.028	0.022	37.088	0.004	0.004	0.000	0.000	0.000	0.000
10	C	9	THR	0	-0.001	0.012	34.518	-0.009	-0.009	0.000	0.000	0.000	0.000
11	C	10	THR	0	0.075	0.017	30.878	-0.003	-0.003	0.000	0.000	0.000	0.000
12	C	11	VAL	0	0.019	0.014	28.660	-0.008	-0.008	0.000	0.000	0.000	0.000
13	C	12	ASP	-1	-0.727	-0.848	27.805	-0.298	-0.298	0.000	0.000	0.000	0.000
14	C	13	ASN	0	-0.071	-0.031	29.466	0.002	0.002	0.000	0.000	0.000	0.000
15	C	14	ILE	0	-0.075	-0.023	30.887	0.008	0.008	0.000	0.000	0.000	0.000
16	C	15	ASN	0	-0.032	-0.019	33.635	0.027	0.027	0.000	0.000	0.000	0.000
17	C	16	LEU	0	-0.040	-0.009	34.551	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	17	HIS	0	-0.011	-0.022	35.811	0.019	0.019	0.000	0.000	0.000	0.000
19	C	18	THR	0	-0.076	-0.041	39.117	0.001	0.001	0.000	0.000	0.000	0.000
20	C	19	GLN	0	-0.009	-0.008	38.743	0.009	0.009	0.000	0.000	0.000	0.000
21	C	20	VAL	0	-0.040	-0.014	41.715	0.003	0.003	0.000	0.000	0.000	0.000
22	C	21	VAL	0	0.005	0.010	39.028	-0.003	-0.003	0.000	0.000	0.000	0.000
23	C	22	ASP	-1	-0.742	-0.863	42.414	-0.101	-0.101	0.000	0.000	0.000	0.000
24	C	23	MET	0	-0.102	-0.037	42.562	-0.002	-0.002	0.000	0.000	0.000	0.000
25	C	24	SER	0	-0.101	-0.070	43.513	0.003	0.003	0.000	0.000	0.000	0.000
26	C	25	MET	0	0.015	0.010	40.855	0.002	0.002	0.000	0.000	0.000	0.000
27	C	26	THR	0	-0.018	-0.028	35.478	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	27	TYR	0	0.055	-0.002	34.158	0.002	0.002	0.000	0.000	0.000	0.000
29	C	28	GLY	0	0.000	0.018	33.557	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	29	GLN	0	-0.069	-0.035	34.272	0.001	0.001	0.000	0.000	0.000	0.000
31	C	30	GLN	0	-0.038	-0.003	37.371	0.005	0.005	0.000	0.000	0.000	0.000
32	C	31	PHE	0	0.040	0.003	34.199	0.000	0.000	0.000	0.000	0.000	0.000
33	C	32	GLY	0	0.044	0.043	32.320	-0.009	-0.009	0.000	0.000	0.000	0.000
34	C	33	PRO	0	-0.012	-0.025	27.209	0.005	0.005	0.000	0.000	0.000	0.000
35	C	34	THR	0	0.018	0.004	29.130	0.006	0.006	0.000	0.000	0.000	0.000
36	C	35	TYR	0	-0.016	-0.007	24.044	0.001	0.001	0.000	0.000	0.000	0.000
37	C	36	LEU	0	0.012	0.006	28.384	0.010	0.010	0.000	0.000	0.000	0.000
38	C	37	ASP	-1	-0.866	-0.931	27.095	-0.255	-0.255	0.000	0.000	0.000	0.000
39	C	38	GLY	0	0.033	0.014	23.534	-0.010	-0.010	0.000	0.000	0.000	0.000
40	C	39	ALA	0	-0.086	-0.036	23.837	-0.009	-0.009	0.000	0.000	0.000	0.000
41	C	40	ASP	-1	-0.831	-0.924	25.364	-0.234	-0.234	0.000	0.000	0.000	0.000
42	C	41	VAL	0	-0.048	-0.031	26.889	0.019	0.019	0.000	0.000	0.000	0.000
43	C	42	THR	0	0.016	0.020	29.027	0.019	0.019	0.000	0.000	0.000	0.000
44	C	43	LYS	1	0.955	0.969	29.392	0.182	0.182	0.000	0.000	0.000	0.000
45	C	44	ILE	0	-0.065	-0.024	33.272	0.014	0.014	0.000	0.000	0.000	0.000
46	C	45	LYS	1	0.915	0.950	35.141	0.106	0.106	0.000	0.000	0.000	0.000
47	C	46	PRO	0	0.033	0.038	38.557	0.001	0.001	0.000	0.000	0.000	0.000
48	C	47	HIS	0	-0.069	-0.048	36.983	0.007	0.007	0.000	0.000	0.000	0.000
49	C	48	ASN	0	0.072	0.014	40.563	0.001	0.001	0.000	0.000	0.000	0.000
50	C	49	SER	0	-0.012	-0.015	38.162	-0.005	-0.005	0.000	0.000	0.000	0.000
51	C	50	HIS	0	0.026	0.027	35.060	0.000	0.000	0.000	0.000	0.000	0.000
52	C	51	GLU	-1	-0.821	-0.897	38.819	-0.125	-0.125	0.000	0.000	0.000	0.000
53	C	52	GLY	0	0.002	0.006	40.875	0.001	0.001	0.000	0.000	0.000	0.000
54	C	53	LYS	1	0.864	0.935	35.317	0.154	0.154	0.000	0.000	0.000	0.000
55	C	54	THR	0	0.051	0.020	32.473	0.009	0.009	0.000	0.000	0.000	0.000
56	C	55	PHE	0	-0.061	-0.034	31.893	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	56	TYR	0	0.038	0.017	27.037	0.004	0.004	0.000	0.000	0.000	0.000
58	C	57	VAL	0	0.002	-0.007	29.685	0.004	0.004	0.000	0.000	0.000	0.000
59	C	58	LEU	0	0.010	0.003	25.398	-0.019	-0.019	0.000	0.000	0.000	0.000
60	C	59	PRO	0	0.032	0.013	27.387	0.018	0.018	0.000	0.000	0.000	0.000
61	C	60	ASN	0	-0.013	-0.011	30.511	-0.007	-0.007	0.000	0.000	0.000	0.000
62	C	61	ASP	-1	-0.810	-0.888	33.163	-0.188	-0.188	0.000	0.000	0.000	0.000
63	C	62	ASP	-1	-0.814	-0.902	34.224	-0.214	-0.214	0.000	0.000	0.000	0.000
64	C	63	THR	0	0.017	0.009	34.712	-0.008	-0.008	0.000	0.000	0.000	0.000
65	C	64	LEU	0	0.002	0.016	32.094	-0.012	-0.012	0.000	0.000	0.000	0.000
66	C	65	ARG	1	0.795	0.880	30.351	0.204	0.204	0.000	0.000	0.000	0.000
67	C	66	VAL	0	-0.001	0.008	30.260	-0.018	-0.018	0.000	0.000	0.000	0.000
68	C	67	GLU	-1	-0.744	-0.842	31.334	-0.242	-0.242	0.000	0.000	0.000	0.000
69	C	68	ALA	0	-0.055	-0.032	27.138	-0.019	-0.019	0.000	0.000	0.000	0.000
70	C	69	PHE	0	-0.066	-0.043	25.812	-0.029	-0.029	0.000	0.000	0.000	0.000
71	C	70	GLU	-1	-0.927	-0.972	27.383	-0.275	-0.275	0.000	0.000	0.000	0.000
72	C	71	TYR	0	-0.014	-0.033	26.497	-0.018	-0.018	0.000	0.000	0.000	0.000
73	C	72	TYR	0	-0.066	-0.058	22.489	-0.037	-0.037	0.000	0.000	0.000	0.000
74	C	73	HIS	0	0.017	0.036	22.526	-0.047	-0.047	0.000	0.000	0.000	0.000
75	C	74	THR	0	-0.011	-0.017	20.001	-0.015	-0.015	0.000	0.000	0.000	0.000
76	C	75	THR	0	0.042	0.015	22.859	0.018	0.018	0.000	0.000	0.000	0.000
77	C	76	ASP	-1	-0.772	-0.839	18.178	-0.534	-0.534	0.000	0.000	0.000	0.000
78	C	77	PRO	0	0.027	0.009	21.628	-0.003	-0.003	0.000	0.000	0.000	0.000
79	C	78	SER	0	-0.056	-0.052	18.838	0.019	0.019	0.000	0.000	0.000	0.000
80	C	79	PHE	0	-0.039	-0.008	17.559	-0.017	-0.017	0.000	0.000	0.000	0.000
81	C	80	LEU	0	0.042	0.010	19.882	-0.023	-0.023	0.000	0.000	0.000	0.000
82	C	81	GLY	0	0.028	0.030	21.778	0.007	0.007	0.000	0.000	0.000	0.000
83	C	82	ARG	1	0.840	0.912	14.512	0.710	0.710	0.000	0.000	0.000	0.000
84	C	83	TYR	0	-0.014	-0.021	17.779	-0.028	-0.028	0.000	0.000	0.000	0.000
85	C	84	MET	0	-0.015	0.009	19.234	0.007	0.007	0.000	0.000	0.000	0.000
86	C	85	SER	0	-0.024	-0.027	18.305	0.025	0.025	0.000	0.000	0.000	0.000
87	C	86	ALA	0	0.017	0.004	15.305	0.012	0.012	0.000	0.000	0.000	0.000
88	C	87	LEU	0	0.018	0.033	16.882	0.016	0.016	0.000	0.000	0.000	0.000
89	C	88	ASN	0	-0.025	-0.022	19.738	0.050	0.050	0.000	0.000	0.000	0.000
90	C	89	HIS	0	-0.003	-0.015	16.495	0.049	0.049	0.000	0.000	0.000	0.000
91	C	90	THR	0	0.058	0.010	15.332	0.046	0.046	0.000	0.000	0.000	0.000
92	C	91	LYS	1	0.816	0.932	17.807	0.333	0.333	0.000	0.000	0.000	0.000
93	C	92	LYS	1	0.867	0.933	20.413	0.296	0.296	0.000	0.000	0.000	0.000
94	C	93	TRP	0	-0.072	-0.036	12.239	0.009	0.009	0.000	0.000	0.000	0.000
95	C	94	LYS	1	0.908	0.943	18.474	0.284	0.284	0.000	0.000	0.000	0.000
96	C	95	TYR	0	0.052	0.011	16.710	-0.054	-0.054	0.000	0.000	0.000	0.000
97	C	96	PRO	0	-0.027	0.004	18.820	0.028	0.028	0.000	0.000	0.000	0.000
98	C	97	GLN	0	0.101	0.044	20.904	-0.055	-0.055	0.000	0.000	0.000	0.000
99	C	98	VAL	0	-0.020	-0.008	19.274	0.041	0.041	0.000	0.000	0.000	0.000
100	C	99	ASN	0	0.004	0.001	21.212	-0.042	-0.042	0.000	0.000	0.000	0.000
101	C	100	GLY	0	0.004	-0.001	22.894	-0.012	-0.012	0.000	0.000	0.000	0.000
102	C	101	LEU	0	0.001	0.014	18.640	-0.015	-0.015	0.000	0.000	0.000	0.000
103	C	102	THR	0	-0.009	-0.009	19.352	0.025	0.025	0.000	0.000	0.000	0.000
104	C	103	SER	0	0.015	-0.007	16.005	-0.106	-0.106	0.000	0.000	0.000	0.000
105	C	104	ILE	0	-0.009	-0.012	12.725	0.030	0.030	0.000	0.000	0.000	0.000
106	C	105	LYS	1	0.857	0.922	14.770	0.183	0.183	0.000	0.000	0.000	0.000
107	C	106	TRP	0	0.032	0.035	9.406	-0.052	-0.052	0.000	0.000	0.000	0.000
108	C	107	ALA	0	0.021	0.005	12.572	0.105	0.105	0.000	0.000	0.000	0.000
109	C	108	ASP	-1	-0.854	-0.911	12.046	-0.535	-0.535	0.000	0.000	0.000	0.000
110	C	109	ASN	0	0.015	0.013	6.782	0.075	0.075	0.000	0.000	0.000	0.000
111	C	110	ASN	0	0.048	0.027	7.211	-0.406	-0.406	0.000	0.000	0.000	0.000
112	C	111	CYS	0	-0.021	-0.004	6.823	-0.182	-0.182	0.000	0.000	0.000	0.000
113	C	112	TYR	0	0.024	-0.008	4.365	-0.327	-0.133	0.000	-0.014	-0.181	0.000
114	C	113	LEU	0	0.019	0.016	6.491	0.103	0.103	0.000	0.000	0.000	0.000
115	C	114	ALA	0	0.002	-0.007	9.745	0.125	0.125	0.000	0.000	0.000	0.000
116	C	115	THR	0	0.032	0.014	8.250	0.171	0.171	0.000	0.000	0.000	0.000
117	C	116	ALA	0	0.031	0.015	9.785	0.063	0.063	0.000	0.000	0.000	0.000
118	C	117	LEU	0	0.009	-0.001	11.557	0.152	0.152	0.000	0.000	0.000	0.000
119	C	118	LEU	0	-0.049	-0.028	13.948	0.116	0.116	0.000	0.000	0.000	0.000
120	C	119	THR	0	-0.001	-0.014	11.844	0.080	0.080	0.000	0.000	0.000	0.000
121	C	120	LEU	0	0.007	0.006	14.316	0.093	0.093	0.000	0.000	0.000	0.000
122	C	121	GLN	0	-0.061	-0.015	16.790	0.144	0.144	0.000	0.000	0.000	0.000
123	C	122	GLN	0	0.022	0.040	17.223	0.044	0.044	0.000	0.000	0.000	0.000
124	C	123	ILE	0	-0.060	-0.027	15.264	0.041	0.041	0.000	0.000	0.000	0.000
125	C	124	GLU	-1	-0.953	-0.966	19.345	-0.381	-0.381	0.000	0.000	0.000	0.000
126	C	125	LEU	0	0.001	-0.001	17.124	-0.017	-0.017	0.000	0.000	0.000	0.000
127	C	126	LYS	1	0.872	0.929	21.119	0.385	0.385	0.000	0.000	0.000	0.000
128	C	127	PHE	0	0.008	-0.002	18.203	-0.017	-0.017	0.000	0.000	0.000	0.000
129	C	128	ASN	0	0.029	-0.010	23.449	0.058	0.058	0.000	0.000	0.000	0.000
130	C	129	PRO	0	0.051	0.024	21.498	0.034	0.034	0.000	0.000	0.000	0.000
131	C	130	PRO	0	0.009	0.013	24.740	-0.022	-0.022	0.000	0.000	0.000	0.000
132	C	131	ALA	0	0.047	0.051	23.242	-0.006	-0.006	0.000	0.000	0.000	0.000
133	C	132	LEU	0	-0.029	-0.023	18.400	-0.019	-0.019	0.000	0.000	0.000	0.000
134	C	133	GLN	0	0.004	0.012	22.291	0.006	0.006	0.000	0.000	0.000	0.000
135	C	134	ASP	-1	-0.779	-0.844	25.317	-0.336	-0.336	0.000	0.000	0.000	0.000
136	C	135	ALA	0	-0.025	-0.033	21.707	0.010	0.010	0.000	0.000	0.000	0.000
137	C	136	TYR	0	0.041	0.032	19.998	0.009	0.009	0.000	0.000	0.000	0.000
138	C	137	TYR	0	0.000	0.001	22.213	0.010	0.010	0.000	0.000	0.000	0.000
139	C	138	ARG	1	0.904	0.937	24.575	0.327	0.327	0.000	0.000	0.000	0.000
140	C	139	ALA	0	-0.014	-0.012	19.799	0.006	0.006	0.000	0.000	0.000	0.000
141	C	140	ARG	1	0.862	0.951	21.899	0.387	0.387	0.000	0.000	0.000	0.000
142	C	141	ALA	0	-0.051	-0.015	23.477	0.022	0.022	0.000	0.000	0.000	0.000
143	C	142	GLY	0	0.038	0.020	23.177	0.029	0.029	0.000	0.000	0.000	0.000
144	C	143	GLU	-1	-0.931	-0.944	22.660	-0.317	-0.317	0.000	0.000	0.000	0.000
145	C	144	ALA	0	0.045	0.026	18.566	-0.013	-0.013	0.000	0.000	0.000	0.000
146	C	145	ALA	0	0.006	0.020	18.746	-0.053	-0.053	0.000	0.000	0.000	0.000
147	C	146	ASN	0	0.032	0.018	19.008	-0.048	-0.048	0.000	0.000	0.000	0.000
148	C	147	PHE	0	0.046	0.025	17.494	-0.049	-0.049	0.000	0.000	0.000	0.000
149	C	148	CYS	0	-0.019	-0.017	14.478	-0.078	-0.078	0.000	0.000	0.000	0.000
150	C	149	ALA	0	-0.023	0.000	14.531	-0.087	-0.087	0.000	0.000	0.000	0.000
151	C	150	LEU	0	0.026	0.007	16.227	-0.022	-0.022	0.000	0.000	0.000	0.000
152	C	151	ILE	0	-0.010	0.014	11.448	-0.033	-0.033	0.000	0.000	0.000	0.000
153	C	152	LEU	0	-0.003	0.005	9.891	-0.067	-0.067	0.000	0.000	0.000	0.000
154	C	153	ALA	0	-0.010	0.009	12.273	-0.014	-0.014	0.000	0.000	0.000	0.000
155	C	154	TYR	0	-0.034	-0.059	14.354	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	155	CYS	0	-0.062	-0.014	9.271	-0.023	-0.023	0.000	0.000	0.000	0.000
157	C	156	ASN	0	-0.078	-0.041	9.215	-0.059	-0.059	0.000	0.000	0.000	0.000
158	C	157	LYS	1	0.855	0.953	4.314	1.727	1.822	0.000	-0.008	-0.087	0.000
159	C	158	THR	0	-0.031	-0.025	9.205	0.301	0.301	0.000	0.000	0.000	0.000
160	C	159	VAL	0	0.022	-0.001	9.627	-0.177	-0.177	0.000	0.000	0.000	0.000
161	C	160	GLY	0	-0.007	0.007	10.071	0.095	0.095	0.000	0.000	0.000	0.000
162	C	161	GLU	-1	-0.866	-0.912	5.430	-1.959	-1.959	0.000	0.000	0.000	0.000
163	C	162	LEU	0	-0.012	0.005	2.216	-1.607	-0.429	1.724	-0.628	-2.274	0.000
164	C	163	GLY	0	0.029	0.012	2.503	-5.665	-3.407	2.366	-1.854	-2.770	-0.020
165	C	164	ASP	-1	-0.774	-0.864	1.818	-34.275	-31.198	15.203	-6.551	-11.728	-0.074
166	C	165	VAL	0	0.029	0.003	3.967	0.221	0.787	0.068	0.118	-0.752	0.002
167	C	166	ARG	1	0.892	0.940	4.226	4.827	5.234	0.000	-0.016	-0.391	0.000
168	C	167	GLU	-1	-0.780	-0.859	4.613	0.945	1.284	0.000	-0.014	-0.325	0.000
169	C	168	THR	0	-0.013	-0.014	7.374	0.498	0.498	0.000	0.000	0.000	0.000
170	C	169	MET	0	-0.039	0.001	9.654	0.371	0.371	0.000	0.000	0.000	0.000
171	C	170	SER	0	-0.009	-0.001	10.371	0.298	0.298	0.000	0.000	0.000	0.000
172	C	171	TYR	0	-0.027	-0.022	8.076	0.177	0.177	0.000	0.000	0.000	0.000
173	C	172	LEU	0	0.012	-0.004	13.069	0.137	0.137	0.000	0.000	0.000	0.000
174	C	173	PHE	0	-0.016	-0.025	12.974	0.090	0.090	0.000	0.000	0.000	0.000
175	C	174	GLN	0	-0.004	-0.002	15.554	0.133	0.133	0.000	0.000	0.000	0.000
176	C	175	HIS	0	-0.052	-0.015	17.114	0.104	0.104	0.000	0.000	0.000	0.000
177	C	176	ALA	0	-0.009	-0.013	19.658	0.041	0.041	0.000	0.000	0.000	0.000
178	C	177	ASN	0	-0.014	0.006	21.512	0.002	0.002	0.000	0.000	0.000	0.000
179	C	178	LEU	0	0.039	0.012	18.337	-0.010	-0.010	0.000	0.000	0.000	0.000
180	C	179	ASP	-1	-0.833	-0.919	22.823	-0.394	-0.394	0.000	0.000	0.000	0.000
181	C	180	SER	0	-0.088	-0.050	25.885	0.019	0.019	0.000	0.000	0.000	0.000
182	C	181	CYS	0	-0.076	-0.013	21.274	0.018	0.018	0.000	0.000	0.000	0.000
183	C	182	LYS	1	0.829	0.892	23.802	0.237	0.237	0.000	0.000	0.000	0.000
184	C	183	ARG	1	0.862	0.938	15.044	0.521	0.521	0.000	0.000	0.000	0.000
185	C	184	VAL	0	-0.021	-0.006	22.367	0.002	0.002	0.000	0.000	0.000	0.000
186	C	185	LEU	0	-0.013	-0.008	17.822	0.005	0.005	0.000	0.000	0.000	0.000
187	C	186	ASN	0	0.024	-0.010	22.377	0.004	0.004	0.000	0.000	0.000	0.000
188	C	187	VAL	0	-0.023	-0.018	20.575	0.009	0.009	0.000	0.000	0.000	0.000
189	C	188	VAL	0	0.015	0.008	23.274	0.001	0.001	0.000	0.000	0.000	0.000
190	C	189	CYM	-1	-0.803	-0.821	24.709	0.036	0.036	0.000	0.000	0.000	0.000
191	C	190	LYS	1	0.936	0.962	26.201	-0.039	-0.039	0.000	0.000	0.000	0.000
192	C	191	THR	0	-0.107	-0.120	27.088	0.004	0.004	0.000	0.000	0.000	0.000
193	C	192	CYS	0	-0.047	-0.039	27.532	0.000	0.000	0.000	0.000	0.000	0.000
194	C	193	GLY	0	0.022	0.033	29.405	-0.012	-0.012	0.000	0.000	0.000	0.000
195	C	194	GLN	0	0.006	0.001	27.785	-0.007	-0.007	0.000	0.000	0.000	0.000
196	C	195	GLN	0	-0.015	-0.002	24.140	0.006	0.006	0.000	0.000	0.000	0.000
197	C	196	GLN	0	0.026	0.016	24.999	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	197	THR	0	-0.042	-0.024	21.848	-0.012	-0.012	0.000	0.000	0.000	0.000
199	C	198	THR	0	-0.011	-0.016	23.508	0.003	0.003	0.000	0.000	0.000	0.000
200	C	199	LEU	0	-0.027	-0.001	17.297	-0.002	-0.002	0.000	0.000	0.000	0.000
201	C	200	LYS	1	0.957	0.969	21.385	0.311	0.311	0.000	0.000	0.000	0.000
202	C	201	GLY	0	0.071	0.059	21.054	-0.021	-0.021	0.000	0.000	0.000	0.000
203	C	202	VAL	0	0.036	0.023	14.823	-0.021	-0.021	0.000	0.000	0.000	0.000
204	C	203	GLU	-1	-0.844	-0.905	15.767	-0.628	-0.628	0.000	0.000	0.000	0.000
205	C	204	ALA	0	-0.049	-0.023	16.844	0.029	0.029	0.000	0.000	0.000	0.000
206	C	205	VAL	0	0.023	0.013	15.390	0.034	0.034	0.000	0.000	0.000	0.000
207	C	206	MET	0	0.004	0.022	10.016	-0.061	-0.061	0.000	0.000	0.000	0.000
208	C	207	TYR	0	0.000	-0.002	11.688	0.116	0.116	0.000	0.000	0.000	0.000
209	C	208	MET	0	-0.027	0.010	3.074	-0.820	-0.186	0.116	-0.138	-0.612	0.001
210	C	209	GLY	0	-0.010	-0.015	8.395	0.141	0.141	0.000	0.000	0.000	0.000
211	C	210	THR	0	-0.025	-0.028	9.511	0.177	0.177	0.000	0.000	0.000	0.000
212	C	211	LEU	0	0.047	0.053	7.198	-0.164	-0.164	0.000	0.000	0.000	0.000
213	C	212	SER	0	-0.022	0.019	11.169	-0.107	-0.107	0.000	0.000	0.000	0.000
214	C	213	TYR	0	0.035	-0.026	14.977	0.004	0.004	0.000	0.000	0.000	0.000
215	C	214	GLU	-1	-0.768	-0.896	17.425	-0.130	-0.130	0.000	0.000	0.000	0.000
216	C	215	GLN	0	-0.086	-0.040	17.181	0.033	0.033	0.000	0.000	0.000	0.000
217	C	216	PHE	0	-0.013	-0.008	16.463	0.007	0.007	0.000	0.000	0.000	0.000
218	C	217	LYS	1	0.836	0.911	18.415	0.195	0.195	0.000	0.000	0.000	0.000
219	C	218	LYS	1	0.887	0.962	21.817	0.047	0.047	0.000	0.000	0.000	0.000
220	C	219	GLY	0	0.050	0.013	20.906	0.005	0.005	0.000	0.000	0.000	0.000
221	C	220	VAL	0	-0.057	-0.020	15.598	0.027	0.027	0.000	0.000	0.000	0.000
222	C	221	GLN	0	0.032	0.028	18.035	-0.038	-0.038	0.000	0.000	0.000	0.000
223	C	222	ILE	0	-0.031	-0.008	14.701	0.008	0.008	0.000	0.000	0.000	0.000
224	C	223	PRO	0	-0.017	-0.017	15.382	0.007	0.007	0.000	0.000	0.000	0.000
225	C	224	NME	0	0.051	0.042	18.389	-0.031	-0.031	0.000	0.000	0.000	0.000
226	C	230	ACE	0	0.078	0.034	21.629	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	231	THR	0	-0.089	-0.070	20.987	0.029	0.029	0.000	0.000	0.000	0.000
228	C	232	LYS	1	0.922	0.991	14.412	0.219	0.219	0.000	0.000	0.000	0.000
229	C	233	TYR	0	0.068	0.041	20.114	0.021	0.021	0.000	0.000	0.000	0.000
230	C	234	LEU	0	-0.043	-0.001	20.157	-0.014	-0.014	0.000	0.000	0.000	0.000
231	C	235	VAL	0	0.019	-0.001	22.238	0.019	0.019	0.000	0.000	0.000	0.000
232	C	236	GLN	0	0.011	-0.007	24.814	0.006	0.006	0.000	0.000	0.000	0.000
233	C	237	GLN	0	-0.023	-0.009	19.848	-0.016	-0.016	0.000	0.000	0.000	0.000
234	C	238	GLU	-1	-0.750	-0.852	23.918	-0.220	-0.220	0.000	0.000	0.000	0.000
235	C	239	SER	0	0.000	-0.014	20.069	-0.016	-0.016	0.000	0.000	0.000	0.000
236	C	240	PRO	0	0.026	0.027	21.142	0.014	0.014	0.000	0.000	0.000	0.000
237	C	241	PHE	0	-0.029	-0.022	15.390	0.001	0.001	0.000	0.000	0.000	0.000
238	C	242	VAL	0	-0.010	0.006	15.537	-0.008	-0.008	0.000	0.000	0.000	0.000
239	C	243	MET	0	-0.034	-0.005	7.633	0.041	0.041	0.000	0.000	0.000	0.000
240	C	244	MET	0	-0.088	-0.026	11.430	-0.019	-0.019	0.000	0.000	0.000	0.000
241	C	245	SER	0	0.032	-0.018	6.185	0.027	0.027	0.000	0.000	0.000	0.000
242	C	246	ALA	0	0.001	-0.026	6.159	0.191	0.191	0.000	0.000	0.000	0.000
243	C	247	PRO	0	-0.011	0.000	2.737	-2.839	-0.221	0.917	-0.891	-2.644	0.009
244	C	248	PRO	0	-0.015	0.010	2.375	-6.264	-2.868	5.313	-1.567	-7.142	0.014
245	C	249	ALA	0	0.019	0.014	4.826	0.268	0.430	0.000	-0.022	-0.140	0.000
246	C	250	GLN	0	-0.048	-0.024	8.547	-0.471	-0.471	0.000	0.000	0.000	0.000
247	C	251	TYR	0	0.011	0.007	10.900	-0.043	-0.043	0.000	0.000	0.000	0.000
248	C	252	GLU	-1	-0.818	-0.907	12.725	0.142	0.142	0.000	0.000	0.000	0.000
249	C	253	LEU	0	-0.036	0.004	12.055	-0.026	-0.026	0.000	0.000	0.000	0.000
250	C	254	LYS	1	0.850	0.904	16.116	-0.046	-0.046	0.000	0.000	0.000	0.000
251	C	255	HIS	0	0.033	0.013	19.775	-0.021	-0.021	0.000	0.000	0.000	0.000
252	C	256	GLY	0	0.012	0.014	21.596	0.020	0.020	0.000	0.000	0.000	0.000
253	C	257	THR	0	-0.082	-0.036	18.384	0.001	0.001	0.000	0.000	0.000	0.000
254	C	258	PHE	0	-0.030	-0.015	14.586	-0.001	-0.001	0.000	0.000	0.000	0.000
255	C	259	THR	0	-0.024	-0.017	16.784	0.041	0.041	0.000	0.000	0.000	0.000
256	C	260	CYS	0	-0.025	-0.014	12.869	0.050	0.050	0.000	0.000	0.000	0.000
257	C	261	ALA	0	0.004	-0.005	10.443	-0.002	-0.002	0.000	0.000	0.000	0.000
258	C	262	SER	0	0.013	0.008	5.866	0.224	0.224	0.000	0.000	0.000	0.000
259	C	263	GLU	-1	-0.867	-0.919	6.733	0.120	0.120	0.000	0.000	0.000	0.000
260	C	264	TYR	0	0.012	-0.012	2.433	-9.468	-3.278	5.546	-2.700	-9.036	-0.025
261	C	265	THR	0	0.000	0.004	5.256	0.721	0.826	0.000	-0.004	-0.101	0.000
262	C	266	GLY	0	0.033	0.029	5.791	0.049	0.049	0.000	0.000	0.000	0.000
263	C	267	ASN	0	-0.019	-0.028	2.884	-1.651	-0.760	0.102	-0.330	-0.664	-0.002
264	C	268	TYR	0	0.066	0.031	2.281	-13.143	-3.321	8.957	-4.786	-13.992	0.013
265	C	269	GLN	0	0.004	0.009	2.106	-28.449	-24.993	13.545	-5.793	-11.208	0.033
266	C	270	CYS	0	-0.073	-0.037	3.316	-5.791	-5.993	0.039	1.240	-1.077	0.002
267	C	271	GLY	0	-0.003	0.011	3.252	-1.526	-1.141	0.007	-0.067	-0.325	0.000
268	C	272	HIS	0	-0.013	-0.018	4.930	-1.312	-1.160	0.000	-0.004	-0.148	0.000
269	C	273	TYR	0	0.039	0.008	2.263	-2.804	-0.567	2.434	-1.218	-3.452	-0.006
270	C	274	LYS	1	0.803	0.909	7.096	0.209	0.209	0.000	0.000	0.000	0.000
271	C	275	HIS	0	0.051	0.033	8.942	-0.327	-0.327	0.000	0.000	0.000	0.000
272	C	276	ILE	0	-0.017	-0.005	10.981	0.169	0.169	0.000	0.000	0.000	0.000
273	C	277	THR	0	-0.035	-0.046	13.660	-0.063	-0.063	0.000	0.000	0.000	0.000
274	C	278	SER	0	0.017	0.002	16.540	0.080	0.080	0.000	0.000	0.000	0.000
275	C	279	LYS	1	0.840	0.913	19.462	0.263	0.263	0.000	0.000	0.000	0.000
276	C	280	GLU	-1	-0.775	-0.873	22.825	-0.165	-0.165	0.000	0.000	0.000	0.000
277	C	281	THR	0	-0.040	-0.021	23.312	0.031	0.031	0.000	0.000	0.000	0.000
278	C	282	LEU	0	-0.055	0.000	17.915	-0.036	-0.036	0.000	0.000	0.000	0.000
279	C	283	TYR	0	-0.069	-0.064	18.767	0.043	0.043	0.000	0.000	0.000	0.000
280	C	284	CYS	0	-0.023	-0.009	14.280	-0.079	-0.079	0.000	0.000	0.000	0.000
281	C	285	ILE	0	-0.010	-0.015	14.922	0.054	0.054	0.000	0.000	0.000	0.000
282	C	286	ASP	-1	-0.701	-0.815	13.126	-0.244	-0.244	0.000	0.000	0.000	0.000
283	C	287	GLY	0	0.076	0.042	13.707	0.065	0.065	0.000	0.000	0.000	0.000
284	C	288	ALA	0	-0.031	-0.017	14.683	0.002	0.002	0.000	0.000	0.000	0.000
285	C	289	LEU	0	-0.033	-0.003	17.072	0.045	0.045	0.000	0.000	0.000	0.000
286	C	290	LEU	0	-0.009	-0.001	18.082	-0.049	-0.049	0.000	0.000	0.000	0.000
287	C	291	THR	0	-0.018	-0.007	18.185	0.050	0.050	0.000	0.000	0.000	0.000
288	C	292	LYS	1	0.994	1.006	19.503	0.018	0.018	0.000	0.000	0.000	0.000
289	C	293	SER	0	-0.047	-0.027	20.266	0.026	0.026	0.000	0.000	0.000	0.000
290	C	294	SER	0	0.034	0.007	22.111	-0.025	-0.025	0.000	0.000	0.000	0.000
291	C	295	GLU	-1	-0.827	-0.901	20.287	0.059	0.059	0.000	0.000	0.000	0.000
292	C	296	TYR	0	-0.013	-0.048	12.389	-0.029	-0.029	0.000	0.000	0.000	0.000
293	C	297	LYS	1	0.886	0.936	15.065	-0.263	-0.263	0.000	0.000	0.000	0.000
294	C	298	GLY	0	0.038	0.015	11.921	-0.015	-0.015	0.000	0.000	0.000	0.000
295	C	299	PRO	0	-0.020	0.000	7.153	-0.012	-0.012	0.000	0.000	0.000	0.000
296	C	300	ILE	0	0.009	0.012	6.907	-0.307	-0.307	0.000	0.000	0.000	0.000
297	C	301	THR	0	0.023	-0.007	2.583	-1.109	-0.124	1.287	-0.556	-1.717	-0.005
298	C	302	ASP	-1	-0.796	-0.891	4.874	-4.353	-4.228	0.000	-0.003	-0.122	0.000
299	C	303	VAL	0	-0.014	0.006	7.444	0.198	0.198	0.000	0.000	0.000	0.000
300	C	304	PHE	0	0.049	0.021	9.644	-0.016	-0.016	0.000	0.000	0.000	0.000
301	C	305	TYR	0	-0.008	-0.022	13.886	0.119	0.119	0.000	0.000	0.000	0.000
302	C	306	LYS	1	0.922	0.955	17.405	0.402	0.402	0.000	0.000	0.000	0.000
303	C	307	GLU	-1	-0.772	-0.845	20.378	-0.248	-0.248	0.000	0.000	0.000	0.000
304	C	308	ASN	0	-0.061	-0.026	22.863	0.005	0.005	0.000	0.000	0.000	0.000
305	C	309	SER	0	0.018	-0.007	25.931	-0.002	-0.002	0.000	0.000	0.000	0.000
306	C	310	TYR	0	0.029	0.025	24.774	0.015	0.015	0.000	0.000	0.000	0.000
307	C	311	THR	0	-0.028	-0.032	26.896	-0.007	-0.007	0.000	0.000	0.000	0.000
308	C	312	THR	0	-0.033	0.004	26.558	0.012	0.012	0.000	0.000	0.000	0.000
309	C	313	THR	0	-0.018	-0.025	28.582	0.001	0.001	0.000	0.000	0.000	0.000
310	C	314	ILE	-1	-0.966	-0.956	26.941	-0.059	-0.059	0.000	0.000	0.000	0.000
311	C	701	HOH	0	-0.043	-0.052	22.049	-0.007	-0.007	0.000	0.000	0.000	0.000
312	C	702	HOH	0	-0.020	-0.030	1.972	2.250	2.989	1.003	-0.725	-1.017	-0.006
313	C	704	HOH	0	0.003	-0.009	22.619	-0.012	-0.012	0.000	0.000	0.000	0.000
314	C	705	HOH	0	0.015	0.010	25.328	-0.007	-0.007	0.000	0.000	0.000	0.000
315	C	706	HOH	0	-0.078	-0.058	37.441	0.004	0.004	0.000	0.000	0.000	0.000
316	C	708	HOH	0	-0.032	-0.033	14.928	-0.007	-0.007	0.000	0.000	0.000	0.000
317	C	709	HOH	0	-0.004	-0.015	17.375	-0.015	-0.015	0.000	0.000	0.000	0.000
318	C	710	HOH	0	-0.055	-0.045	22.696	0.004	0.004	0.000	0.000	0.000	0.000
319	C	711	HOH	0	-0.045	-0.026	21.542	-0.012	-0.012	0.000	0.000	0.000	0.000
320	C	712	HOH	0	0.011	0.009	23.454	-0.007	-0.007	0.000	0.000	0.000	0.000
321	C	713	HOH	0	-0.049	-0.050	13.083	0.046	0.046	0.000	0.000	0.000	0.000
322	C	714	HOH	0	-0.042	-0.037	11.910	-0.003	-0.003	0.000	0.000	0.000	0.000
323	C	715	HOH	0	-0.061	-0.049	30.629	0.006	0.006	0.000	0.000	0.000	0.000
324	C	716	HOH	0	-0.009	-0.002	42.926	0.003	0.003	0.000	0.000	0.000	0.000
325	C	717	HOH	0	-0.020	-0.018	16.534	0.004	0.004	0.000	0.000	0.000	0.000
326	C	718	HOH	0	0.043	0.028	28.936	-0.007	-0.007	0.000	0.000	0.000	0.000
327	C	719	HOH	0	-0.017	-0.034	2.184	-3.010	-2.340	1.775	-0.843	-1.602	0.005
328	C	720	HOH	0	-0.037	-0.040	12.729	-0.019	-0.019	0.000	0.000	0.000	0.000
329	C	721	HOH	0	-0.049	-0.038	28.542	0.002	0.002	0.000	0.000	0.000	0.000
330	C	722	HOH	0	-0.028	-0.039	7.591	0.057	0.057	0.000	0.000	0.000	0.000
331	C	723	HOH	0	0.007	0.011	22.506	0.003	0.003	0.000	0.000	0.000	0.000
332	C	724	HOH	0	0.011	0.008	13.900	0.001	0.001	0.000	0.000	0.000	0.000
333	C	725	HOH	0	0.003	0.003	30.545	-0.010	-0.010	0.000	0.000	0.000	0.000
334	C	726	HOH	0	0.009	0.009	4.116	-0.169	-0.118	0.000	-0.005	-0.047	0.000
335	C	727	HOH	0	0.024	0.019	25.955	-0.001	-0.001	0.000	0.000	0.000	0.000
336	C	728	HOH	0	0.047	0.025	31.987	-0.008	-0.008	0.000	0.000	0.000	0.000
337	C	729	HOH	0	-0.037	-0.027	26.098	0.007	0.007	0.000	0.000	0.000	0.000
338	C	730	HOH	0	-0.050	-0.044	20.606	0.018	0.018	0.000	0.000	0.000	0.000
339	C	731	HOH	0	-0.026	-0.026	18.347	-0.024	-0.024	0.000	0.000	0.000	0.000
340	C	732	HOH	0	-0.016	-0.019	37.192	0.002	0.002	0.000	0.000	0.000	0.000
341	C	733	HOH	0	0.001	0.006	12.516	-0.043	-0.043	0.000	0.000	0.000	0.000
342	C	734	HOH	0	0.019	0.013	5.010	-0.329	-0.329	0.000	0.000	0.000	0.000
343	C	735	HOH	0	-0.061	-0.047	25.531	0.009	0.009	0.000	0.000	0.000	0.000
344	C	736	HOH	0	-0.009	-0.005	15.903	-0.028	-0.028	0.000	0.000	0.000	0.000
345	C	738	HOH	0	-0.006	-0.008	37.516	0.004	0.004	0.000	0.000	0.000	0.000
346	C	739	HOH	0	-0.009	-0.013	6.447	-0.085	-0.085	0.000	0.000	0.000	0.000
347	C	740	HOH	0	-0.002	-0.003	16.769	-0.005	-0.005	0.000	0.000	0.000	0.000
348	C	742	HOH	0	-0.030	-0.024	10.813	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #349(C:601:TTT )