FMO DATABASE

FMODB ID: 533RZ

Calculation Name: 7RN4-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: H69

PDB ID: 7RN4

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-12-17

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease 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	338
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4507385.146978
FMO2-HF: Nuclear repulsion	4381040.506449
FMO2-HF: Total energy	-126344.64053
FMO2-MP2: Total energy	-126697.978084

3D Structure

Snapshot

Ligand structure

H69

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.
-130.419	-114.507	85.480	-31.369	-70.023	-0.057

Interactive mode: IFIE and PIEDA for fragment #338(A:401:H69)

Summations of interaction energy for fragment #338(A:401:H69)

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.
-130.419	-114.507	85.48	-31.369	-70.023	0.057

Interaction energy analysis for fragmet #338(A:401:H69)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.053

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	1	SER	0	-0.006	0.004	34.105	-0.008	-0.008	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.035	-0.019	31.024	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.009	-0.009	25.285	0.004	0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.891	0.938	23.320	-0.336	-0.336	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.854	0.924	17.878	-0.435	-0.435	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.009	0.017	20.288	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.029	17.540	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.017	-0.004	19.241	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	-0.013	19.920	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.023	18.008	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.026	19.843	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.803	0.857	22.182	-0.421	-0.421	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.016	16.185	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.859	-0.908	17.729	0.800	0.800	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.021	18.788	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	-0.021	18.409	-0.077	-0.077	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.038	0.005	12.167	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.001	14.646	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	-0.002	11.307	0.379	0.379	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.016	10.858	-0.195	-0.195	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	-0.019	10.078	0.113	0.113	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.016	10.274	0.066	0.066	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.027	0.022	10.227	-0.299	-0.299	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.023	-0.023	9.597	0.236	0.236	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.025	0.007	4.787	-0.452	-0.349	-0.001	-0.003	-0.100	0.000
26	A	25	THR	0	0.018	0.009	6.764	0.105	0.105	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.055	-0.013	4.484	0.625	0.839	-0.001	-0.012	-0.202	0.000
28	A	28	ASN	0	-0.022	-0.015	7.104	-0.889	-0.889	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.025	0.008	9.823	-0.179	-0.179	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.004	12.686	0.063	0.063	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.021	15.665	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	-0.003	18.972	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.800	-0.898	21.866	0.342	0.342	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.835	-0.904	23.988	0.285	0.285	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.026	-0.011	18.859	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.005	-0.004	14.781	0.044	0.044	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.019	0.010	14.722	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	0.001	9.818	0.087	0.087	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.025	6.243	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.864	0.903	6.654	-1.725	-1.725	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.058	-0.048	2.689	-5.282	-1.077	4.236	-1.794	-6.648	-0.004
42	A	42	VAL	0	0.023	0.010	4.449	-1.947	-1.664	0.000	-0.018	-0.264	0.000
43	A	43	ILE	0	-0.071	-0.030	7.045	-0.227	-0.227	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.082	-0.028	2.871	-0.572	-0.095	1.370	-0.427	-1.419	0.004
45	A	45	THR	0	0.009	-0.019	5.192	-0.817	-0.759	-0.001	-0.003	-0.055	0.000
46	A	46	SER	0	0.012	-0.029	5.101	-0.677	-0.590	-0.001	-0.002	-0.085	0.000
47	A	47	GLU	-1	-0.955	-0.968	6.754	-0.943	-0.943	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.819	-0.879	5.588	-0.729	-0.729	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.019	-0.001	2.405	-2.782	-0.665	2.308	-1.012	-3.413	0.004
50	A	50	LEU	0	0.028	0.024	3.873	1.981	2.281	0.119	0.195	-0.613	-0.002
51	A	51	ASN	0	-0.071	-0.041	6.565	0.264	0.264	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.045	3.413	-0.874	-0.338	0.080	-0.106	-0.510	0.000
53	A	53	ASN	0	0.001	-0.009	6.551	0.170	0.170	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.017	-0.035	3.231	-1.314	-0.524	0.692	-0.427	-1.055	-0.003
55	A	55	GLU	-1	-0.877	-0.937	9.251	0.241	0.241	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.836	-0.903	12.578	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.040	7.465	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.001	-0.003	11.398	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.015	13.156	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.811	0.899	13.845	0.168	0.168	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.861	0.950	10.449	0.385	0.385	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	-0.005	16.076	0.038	0.038	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.030	0.002	17.948	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.018	0.019	19.366	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.033	-0.007	15.069	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.020	0.009	12.299	-0.077	-0.077	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.017	-0.002	14.942	0.046	0.046	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.052	0.023	14.738	0.052	0.052	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.005	0.004	15.923	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.051	0.027	16.786	0.110	0.110	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.000	-0.005	18.077	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.019	19.485	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	0.001	22.237	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.019	0.008	19.435	0.056	0.056	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.002	0.003	19.580	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.853	0.914	20.981	-0.161	-0.161	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.043	0.022	18.046	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.082	-0.052	21.491	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	-0.007	21.937	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.013	16.354	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	0.001	17.074	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.016	0.029	11.122	0.092	0.092	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.016	-0.006	14.250	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.031	-0.018	12.997	0.028	0.028	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.031	-0.014	7.709	0.083	0.083	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.003	0.008	8.911	0.076	0.076	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.018	-0.013	11.289	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.906	0.960	13.075	-0.379	-0.379	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.008	14.247	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.923	18.051	-0.215	-0.215	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.006	20.048	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.848	-0.918	22.824	0.197	0.197	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.004	25.154	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	-0.004	24.877	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.010	-0.006	21.791	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.004	-0.001	25.275	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.881	0.935	23.991	-0.453	-0.453	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.031	0.024	24.064	0.046	0.046	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.007	22.786	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.994	0.984	25.795	-0.315	-0.315	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.032	22.417	0.037	0.037	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.859	0.918	23.296	-0.440	-0.440	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.008	0.005	19.573	0.055	0.055	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.026	0.009	20.478	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.895	14.741	-0.445	-0.445	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.009	15.651	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.052	0.017	19.431	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	-0.004	18.468	0.035	0.035	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.019	0.016	18.844	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.016	0.022	19.606	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.040	-0.038	17.370	0.042	0.042	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.002	11.697	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.017	0.017	15.357	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.012	8.811	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.002	12.226	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.001	0.006	8.617	0.192	0.192	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	-0.007	9.073	-0.510	-0.510	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.017	-0.008	5.838	0.870	0.870	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.004	8.552	-0.294	-0.294	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.015	10.514	-0.348	-0.348	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.029	12.264	-0.261	-0.261	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.018	-0.027	12.796	0.251	0.251	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.049	-0.012	11.796	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	-0.002	13.129	-0.167	-0.167	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.006	13.089	0.151	0.151	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.013	0.003	7.440	-0.188	-0.188	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.022	0.001	14.045	0.125	0.125	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.052	-0.007	12.008	0.058	0.058	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.008	14.208	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.024	12.808	0.050	0.050	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.823	13.635	-0.362	-0.362	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.012	16.079	0.019	0.019	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.034	0.004	14.641	0.074	0.074	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.014	0.003	14.843	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.011	-0.004	10.220	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	-0.001	7.918	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.940	8.705	-0.089	-0.089	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.030	0.027	7.085	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.009	-0.020	6.510	-0.707	-0.707	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.028	-0.018	2.690	-1.222	0.141	1.685	-0.863	-2.186	0.009
141	A	141	LEU	0	0.064	0.047	2.772	-8.000	-4.932	1.142	-1.306	-2.905	0.002
142	A	142	ASN	0	0.025	0.007	2.008	-20.815	-16.720	11.585	-6.406	-9.273	-0.015
143	A	143	GLY	0	0.014	0.009	1.831	-4.312	-11.341	10.301	0.012	-3.283	0.031
144	A	144	SER	0	0.027	0.019	3.269	-5.722	-3.264	0.330	-0.755	-2.033	0.003
145	A	145	CYS	0	-0.043	-0.005	2.657	-9.071	-6.181	3.085	-1.680	-4.295	0.010
146	A	146	GLY	0	0.050	0.009	4.753	0.100	0.218	-0.001	-0.013	-0.104	0.000
147	A	147	SER	0	-0.053	-0.022	7.164	-0.316	-0.316	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.018	0.006	8.970	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.033	-0.023	11.770	0.095	0.095	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.033	13.359	-0.121	-0.121	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.056	0.020	17.105	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.023	-0.001	20.369	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.813	-0.895	23.585	0.404	0.404	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.021	-0.022	26.921	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.806	-0.912	28.617	0.337	0.337	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.097	-0.033	25.488	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.027	-0.010	20.313	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.032	-0.022	21.705	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.041	0.006	16.515	0.048	0.048	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.012	15.310	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.001	0.019	6.632	-0.378	-0.378	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.029	9.545	0.021	0.021	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.012	-0.010	1.806	-12.533	-16.015	10.715	-3.759	-3.473	0.040
164	A	163	HIS	0	-0.006	0.004	4.653	-0.415	-0.037	0.001	-0.030	-0.348	0.000
165	A	165	MET	0	-0.006	-0.005	2.671	-8.314	-5.112	0.814	-1.085	-2.931	-0.007
166	A	166	GLU	-1	-0.814	-0.886	1.843	-22.759	-21.134	9.903	-5.131	-6.397	-0.045
167	A	167	LEU	0	-0.028	-0.010	4.357	-2.301	-1.983	0.004	-0.077	-0.246	0.000
168	A	168	PRO	0	0.025	-0.005	7.358	-0.267	-0.267	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.052	-0.031	9.654	0.057	0.057	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.042	0.040	6.289	0.382	0.382	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	0.006	6.782	0.441	0.441	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.048	-0.032	2.811	-0.055	1.750	0.606	-0.794	-1.616	0.007
173	A	173	ALA	0	0.039	0.015	6.078	-0.499	-0.499	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.002	7.119	0.092	0.092	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.007	8.714	-0.093	-0.093	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.742	-0.851	11.303	0.664	0.664	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.021	13.648	0.039	0.039	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.853	-0.892	15.890	0.420	0.420	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	0.000	12.005	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.026	11.543	0.057	0.057	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.047	0.005	5.191	-0.059	0.033	-0.001	-0.003	-0.088	0.000
182	A	182	TYR	0	-0.057	-0.001	11.193	-0.114	-0.114	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.054	0.015	12.027	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.067	-0.023	12.573	0.066	0.066	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.020	-0.008	7.746	-0.121	-0.121	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.006	0.007	6.825	0.108	0.108	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.780	2.898	1.675	1.769	1.631	-0.293	-1.433	0.002
188	A	188	ARG	1	0.886	0.919	2.810	0.765	-0.115	4.470	-0.163	-3.427	-0.005
189	A	189	GLN	0	-0.001	-0.012	2.703	-11.003	-6.812	4.827	-0.673	-8.344	-0.004
190	A	190	THR	0	-0.020	-0.004	5.083	-1.288	-1.088	0.001	-0.026	-0.175	0.000
191	A	191	ALA	0	0.006	0.000	7.492	-0.364	-0.364	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.006	0.001	5.369	0.364	0.443	-0.001	0.000	-0.077	0.000
193	A	193	ALA	0	0.025	0.003	10.438	-0.287	-0.287	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.011	0.010	12.823	0.134	0.134	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.003	14.683	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.002	17.339	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.903	16.343	0.178	0.178	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.021	18.965	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.022	-0.010	20.651	0.028	0.028	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	-0.009	18.932	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.031	23.405	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.036	0.011	26.199	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	0.006	21.454	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.022	25.164	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.012	26.864	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.018	27.269	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.015	-0.015	25.962	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.002	28.088	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.034	31.402	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.019	29.426	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.004	-0.005	31.256	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.037	-0.009	32.614	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.042	-0.015	33.536	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.052	-0.041	32.043	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.003	0.011	35.173	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.861	-0.932	33.226	0.129	0.129	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.970	0.957	36.300	-0.112	-0.112	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.026	-0.011	33.314	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.012	0.003	34.318	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.009	37.812	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.013	-0.015	40.046	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.935	0.956	43.052	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.046	-0.005	43.277	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.038	0.011	42.703	0.003	0.003	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.048	-0.020	38.874	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.009	-0.031	41.803	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.064	0.020	35.486	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.018	-0.015	37.512	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.824	-0.881	38.946	0.047	0.047	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.022	-0.011	31.875	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.017	-0.007	33.775	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.000	0.010	34.205	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.040	-0.016	34.350	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	0.007	30.680	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.007	30.187	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.905	0.967	30.468	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.016	29.161	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.051	-0.027	22.649	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.008	-0.011	25.031	0.020	0.020	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.861	-0.884	24.059	0.121	0.121	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.030	0.005	26.873	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.019	29.758	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.007	-0.041	31.191	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.008	-0.021	33.681	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.808	-0.883	32.198	0.156	0.156	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.019	0.009	28.327	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.013	32.045	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.912	35.364	0.140	0.140	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.047	-0.018	29.524	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.018	30.473	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.030	33.719	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.011	34.843	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.013	30.870	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.024	35.619	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.025	38.454	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.061	-0.027	35.969	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.031	-0.032	36.947	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.008	0.012	40.096	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.026	-0.005	38.976	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.061	0.063	39.483	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.026	35.206	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.007	-0.001	37.410	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.796	-0.894	39.572	0.084	0.084	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.030	-0.001	34.375	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.035	35.158	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.012	0.014	36.232	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.030	-0.018	36.527	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.007	0.007	30.035	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.865	0.914	33.863	-0.052	-0.052	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.867	-0.928	35.896	0.037	0.037	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.024	-0.016	32.283	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.045	-0.019	29.348	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.048	-0.011	32.678	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.054	-0.029	35.717	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.031	32.215	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.015	-0.014	29.119	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.040	-0.026	33.253	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.003	0.001	32.300	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.890	0.970	33.335	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.005	-0.006	29.462	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.031	-0.005	29.656	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.010	0.011	28.274	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.011	0.004	27.416	0.019	0.019	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.018	0.006	24.621	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	-0.007	25.625	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.014	21.820	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	286	LEU	0	0.006	0.003	25.431	0.020	0.020	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.765	-0.863	20.415	0.347	0.347	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.818	19.924	0.237	0.237	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.768	-0.864	15.496	0.556	0.556	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.028	-0.020	19.780	0.055	0.055	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.000	0.005	21.931	-0.040	-0.040	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.003	24.461	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.028	0.020	24.422	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.737	-0.821	22.183	0.448	0.448	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.029	0.010	25.408	0.000	0.000	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.010	0.008	28.244	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.832	0.911	22.158	-0.456	-0.456	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.012	-0.027	24.572	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.043	-0.005	28.973	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.050	-0.035	32.303	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.008	0.025	31.918	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.017	-0.006	30.384	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.045	-0.018	29.685	0.018	0.018	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.032	-0.023	26.957	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.808	-0.856	29.181	0.375	0.375	0.000	0.000	0.000	0.000
307	A	502	HOH	0	0.002	-0.005	20.620	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	506	HOH	0	-0.010	-0.005	7.552	0.110	0.110	0.000	0.000	0.000	0.000
309	A	517	HOH	0	-0.038	-0.048	13.184	0.023	0.023	0.000	0.000	0.000	0.000
310	A	519	HOH	0	0.002	-0.008	6.435	-0.543	-0.543	0.000	0.000	0.000	0.000
311	A	521	HOH	0	-0.021	-0.024	20.204	0.014	0.014	0.000	0.000	0.000	0.000
312	A	522	HOH	0	-0.011	-0.014	20.123	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	523	HOH	0	-0.025	-0.021	14.525	-0.034	-0.034	0.000	0.000	0.000	0.000
314	A	524	HOH	0	-0.017	-0.010	20.235	0.005	0.005	0.000	0.000	0.000	0.000
315	A	525	HOH	0	0.016	-0.003	1.688	-8.111	-15.987	15.582	-4.713	-2.993	0.030
316	A	527	HOH	0	-0.023	-0.031	11.303	0.051	0.051	0.000	0.000	0.000	0.000
317	A	532	HOH	0	-0.064	-0.050	22.909	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	533	HOH	0	-0.032	-0.025	30.515	0.003	0.003	0.000	0.000	0.000	0.000
319	A	536	HOH	0	0.003	-0.008	10.596	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	540	HOH	0	-0.022	-0.040	23.941	0.013	0.013	0.000	0.000	0.000	0.000
321	A	542	HOH	0	-0.026	-0.026	22.380	0.001	0.001	0.000	0.000	0.000	0.000
322	A	543	HOH	0	-0.035	-0.031	7.525	0.090	0.090	0.000	0.000	0.000	0.000
323	A	544	HOH	0	-0.019	-0.024	18.098	0.009	0.009	0.000	0.000	0.000	0.000
324	A	545	HOH	0	-0.040	-0.041	5.524	-0.204	-0.171	0.000	-0.002	-0.032	0.000
325	A	556	HOH	0	-0.007	-0.006	24.905	0.001	0.001	0.000	0.000	0.000	0.000
326	A	562	HOH	0	-0.020	-0.007	23.583	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	563	HOH	0	-0.083	-0.059	21.298	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	567	HOH	0	-0.031	-0.025	14.150	-0.018	-0.018	0.000	0.000	0.000	0.000
329	A	570	HOH	0	0.032	0.006	7.291	-0.162	-0.162	0.000	0.000	0.000	0.000
330	A	572	HOH	0	-0.030	-0.038	5.922	-0.357	-0.357	0.000	0.000	0.000	0.000
331	A	573	HOH	0	-0.005	-0.004	17.048	0.019	0.019	0.000	0.000	0.000	0.000
332	A	575	HOH	0	0.030	0.015	16.663	0.021	0.021	0.000	0.000	0.000	0.000
333	A	578	HOH	0	0.000	-0.005	8.918	-0.060	-0.060	0.000	0.000	0.000	0.000
334	A	582	HOH	0	-0.011	-0.007	27.880	0.005	0.005	0.000	0.000	0.000	0.000
335	A	583	HOH	0	0.000	0.000	21.261	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	591	HOH	0	0.001	-0.004	22.759	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	595	HOH	0	0.051	0.024	21.275	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #338(A:401:H69)