FMO DATABASE

FMODB ID: 1JZ8Z

Calculation Name: 7LDL-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-[(2s)-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide

ligand 3-letter code: XV4

PDB ID: 7LDL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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	368
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4686891.977504
FMO2-HF: Nuclear repulsion	4558706.821249
FMO2-HF: Total energy	-128185.156255
FMO2-MP2: Total energy	-128545.815173

3D Structure

Snapshot

Ligand structure

XV4

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.
-161.939	-136.164	112.292	-43.933	-94.125	0.100

Interactive mode: IFIE and PIEDA for fragment #368(A:401:XV4 )

Summations of interaction energy for fragment #368(A:401:XV4 )

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.
-161.939	-136.164	112.292	-43.933	-94.125	-0.1

Interaction energy analysis for fragmet #368(A:401:XV4 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.101 / q_NPA : -0.068

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	0.007	0.049	34.668	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.050	-0.016	31.303	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.017	-0.008	25.904	0.012	0.012	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.943	0.963	23.452	-0.150	-0.150	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.861	0.938	18.116	-0.191	-0.191	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.011	0.005	21.126	0.017	0.017	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.038	0.024	18.073	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.020	-0.008	19.754	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.011	-0.004	20.409	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.036	18.310	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.022	19.932	0.059	0.059	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.817	0.883	21.930	-0.445	-0.445	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.041	0.026	15.906	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.818	-0.892	17.031	0.932	0.932	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.103	-0.044	17.940	0.031	0.031	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.021	-0.014	17.502	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.032	0.022	11.335	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.008	13.344	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.032	0.022	10.659	0.482	0.482	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.015	10.406	-0.301	-0.301	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.029	0.012	10.024	0.437	0.437	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.048	-0.001	10.929	-0.275	-0.275	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.016	0.012	11.345	0.049	0.049	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.020	-0.026	10.309	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	0.010	5.588	0.438	0.438	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.020	-0.024	7.109	-0.460	-0.460	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.068	-0.025	4.629	1.335	1.582	-0.001	-0.012	-0.235	0.000
28	A	28	ASN	0	-0.031	-0.017	6.212	-1.334	-1.334	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.010	8.504	-0.238	-0.238	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.006	11.346	0.077	0.077	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.044	-0.025	14.299	-0.097	-0.097	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	-0.003	17.735	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.882	20.661	0.415	0.415	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.817	-0.889	22.815	0.422	0.422	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.016	-0.011	18.104	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.010	0.005	14.160	0.056	0.056	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.004	0.005	13.851	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.003	9.536	0.199	0.199	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.056	0.031	5.162	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.833	0.901	6.677	0.207	0.207	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.001	-0.010	2.444	-5.470	-2.366	2.893	-1.289	-4.708	-0.011
42	A	42	VAL	0	0.014	0.001	4.553	0.044	0.210	-0.001	-0.010	-0.156	0.000
43	A	43	ILE	0	-0.047	-0.027	7.384	0.223	0.223	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.022	4.145	-0.157	-0.042	0.000	-0.011	-0.105	0.000
45	A	45	THR	0	0.005	-0.019	6.796	0.295	0.295	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.025	-0.022	7.008	-0.181	-0.181	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.942	-0.963	7.310	-0.410	-0.410	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.819	-0.885	7.568	-0.119	-0.119	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.054	-0.017	2.158	-1.158	-1.225	4.154	-0.632	-3.454	0.002
50	A	50	LEU	0	0.024	0.016	3.567	-1.114	-0.539	0.021	-0.234	-0.361	-0.001
51	A	51	ASN	0	-0.038	-0.036	6.200	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.050	4.837	0.085	0.085	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.043	0.017	7.947	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.044	-0.032	3.325	-0.328	0.034	0.010	-0.073	-0.298	0.000
55	A	55	GLU	-1	-0.941	-0.956	10.055	0.065	0.065	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.826	-0.909	13.500	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.074	-0.029	8.297	0.029	0.029	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.022	12.254	0.059	0.059	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.024	0.024	13.806	0.035	0.035	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.772	0.880	14.687	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.853	0.947	11.223	-0.326	-0.326	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.013	-0.002	16.716	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.007	18.315	0.034	0.034	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.034	0.015	19.583	0.050	0.050	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	-0.009	16.108	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.026	0.009	12.339	0.061	0.061	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	0.003	15.303	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.040	0.011	14.680	0.149	0.149	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.010	15.418	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.024	16.038	0.132	0.132	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.003	17.556	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.042	-0.034	18.825	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.013	0.007	21.383	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.003	0.016	19.766	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.004	0.002	18.891	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.917	0.948	20.881	-0.328	-0.328	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.017	18.331	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.083	-0.054	21.708	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.009	21.662	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.004	0.006	16.460	0.026	0.026	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.009	0.007	16.538	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.014	0.023	11.620	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.001	0.012	13.439	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.008	0.008	12.045	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	-0.010	6.745	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.010	7.730	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.020	10.218	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.887	0.938	12.101	-0.264	-0.264	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.008	14.348	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.809	0.901	17.445	-0.340	-0.340	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.008	19.717	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.869	-0.922	22.581	0.393	0.393	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.025	-0.012	24.584	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.002	23.997	0.033	0.033	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.010	20.410	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	-0.002	23.700	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.879	0.946	22.028	-0.705	-0.705	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.011	0.011	23.096	0.049	0.049	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.033	-0.002	22.206	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.875	0.902	25.098	-0.326	-0.326	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.051	21.700	0.045	0.045	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.938	0.966	23.234	-0.379	-0.379	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.005	-0.003	18.298	0.063	0.063	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.021	-0.015	19.683	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.903	13.860	-0.240	-0.240	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.008	0.005	16.136	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.013	-0.012	19.142	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.028	0.011	19.035	0.045	0.045	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.032	0.019	19.424	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.011	0.018	20.392	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.004	-0.026	17.966	0.052	0.052	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	0.005	12.104	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.030	0.013	15.831	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.015	9.177	0.044	0.044	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.007	12.590	-0.140	-0.140	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.045	8.615	0.281	0.281	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	-0.023	9.010	-0.724	-0.724	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.022	5.347	1.387	1.387	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	-0.012	8.216	-0.522	-0.522	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.012	0.011	10.047	-0.412	-0.412	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.025	11.927	-0.328	-0.328	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.002	-0.022	12.394	0.280	0.280	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.019	0.003	11.724	-0.132	-0.132	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.008	-0.012	13.475	-0.256	-0.256	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.004	13.538	0.222	0.222	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.040	-0.015	8.152	-0.371	-0.371	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.033	0.034	14.574	0.197	0.197	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.004	11.989	0.042	0.042	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.019	0.010	14.650	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.032	13.218	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.708	0.810	14.128	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.048	0.014	16.540	0.047	0.047	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.013	13.295	0.113	0.113	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.012	-0.010	14.043	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	0.001	10.402	0.062	0.062	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.001	-0.002	8.443	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.886	0.943	9.286	0.232	0.232	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.042	0.009	7.520	0.122	0.122	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.036	-0.009	6.406	-1.096	-1.096	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.025	0.033	2.602	-1.771	-0.281	1.187	-0.896	-1.780	0.010
141	A	141	LEU	0	0.037	0.038	2.463	-10.177	-7.926	1.413	-1.270	-2.394	-0.008
142	A	142	ASN	0	0.032	-0.003	2.152	-1.438	4.327	4.373	-3.373	-6.765	-0.018
143	A	143	GLY	0	0.064	0.041	2.123	-3.614	-4.808	3.350	0.315	-2.471	0.012
144	A	144	SER	0	0.020	0.011	3.280	-2.818	-1.349	0.117	-0.421	-1.163	0.003
145	A	145	CYS	0	-0.057	0.046	2.097	-4.953	-10.409	17.769	-5.951	-6.361	0.004
146	A	146	GLY	0	0.052	0.001	3.573	0.294	0.668	0.008	-0.172	-0.210	-0.001
147	A	147	SER	0	-0.064	-0.025	6.780	-0.526	-0.526	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.015	8.860	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.044	-0.031	12.019	0.093	0.093	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.036	13.663	-0.148	-0.148	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.001	17.425	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.020	0.001	20.780	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.797	-0.881	23.952	0.384	0.384	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.022	-0.022	27.282	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.744	-0.848	29.132	0.339	0.339	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.085	-0.029	25.513	0.021	0.021	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	0.008	20.097	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.038	-0.027	21.981	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.009	16.438	0.047	0.047	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.039	0.017	15.745	-0.076	-0.076	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.016	6.951	-0.582	-0.582	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.033	8.809	0.022	0.022	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.015	0.004	1.810	-16.656	-19.430	8.792	-2.947	-3.071	0.040
164	A	164	HIS	0	0.021	-0.013	3.108	-1.636	-0.878	0.063	-0.137	-0.684	0.001
165	A	165	MET	0	-0.009	-0.002	2.348	-19.219	-13.136	10.791	-5.132	-11.742	-0.014
166	A	166	GLU	-1	-0.842	-0.907	1.884	-35.077	-33.482	18.664	-7.984	-12.275	-0.024
167	A	167	LEU	0	-0.015	-0.002	1.848	-17.198	-19.183	10.652	-4.103	-4.563	-0.050
168	A	168	PRO	0	0.031	0.001	2.362	-4.030	-2.155	1.340	-0.853	-2.362	0.010
169	A	169	THR	0	-0.059	-0.031	3.728	0.375	0.522	0.011	-0.012	-0.145	0.000
170	A	170	GLY	0	0.022	0.024	5.552	0.609	0.609	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.009	6.770	0.723	0.723	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.028	-0.023	3.089	0.369	1.717	0.048	-0.488	-0.908	0.003
173	A	173	ALA	0	0.030	0.011	6.387	-0.835	-0.835	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	0.003	6.526	0.733	0.733	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	0.009	7.751	-0.299	-0.299	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.728	-0.838	10.307	0.603	0.603	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.008	-0.004	12.621	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.905	-0.922	14.656	0.275	0.275	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	0.003	10.811	-0.066	-0.066	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.005	0.000	10.363	-0.119	-0.119	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.034	0.000	4.104	-0.073	0.083	0.000	-0.018	-0.137	0.000
182	A	182	TYR	0	-0.069	-0.015	10.282	-0.118	-0.118	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.048	0.022	11.444	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.033	0.001	12.077	0.033	0.033	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.006	0.008	7.255	-0.079	-0.079	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.051	0.029	6.279	0.044	0.044	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.785	2.221	-1.286	-0.823	2.294	-0.994	-1.764	0.000
188	A	188	ARG	1	0.876	0.934	2.580	1.042	0.249	1.526	1.535	-2.267	-0.007
189	A	189	GLN	0	0.066	0.040	1.845	-19.242	-18.647	16.408	-5.366	-11.636	-0.046
190	A	190	THR	0	-0.019	-0.013	2.406	-3.100	-0.957	3.288	-0.998	-4.433	-0.010
191	A	191	ALA	0	0.008	0.003	2.565	-1.828	1.133	1.691	-0.299	-4.353	0.005
192	A	192	GLN	0	0.023	0.017	3.791	-1.883	-1.564	0.104	0.311	-0.734	0.003
193	A	193	ALA	0	0.015	-0.003	6.649	-0.481	-0.481	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.004	0.012	9.323	0.140	0.140	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.001	-0.004	11.481	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	0.001	14.530	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.908	15.581	-0.191	-0.191	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.021	-0.027	17.463	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.010	20.871	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.012	0.004	19.385	0.016	0.016	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.008	-0.040	23.802	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.047	0.020	26.517	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	-0.010	22.036	0.011	0.011	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.022	25.365	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.005	-0.002	27.203	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.011	0.013	27.782	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.006	-0.004	26.262	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.004	28.540	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.003	-0.023	31.630	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.019	29.835	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.006	31.307	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.013	-0.002	32.774	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.057	-0.022	34.266	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.072	-0.046	32.641	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.003	0.005	35.519	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.799	-0.882	33.175	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.974	0.965	36.184	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.055	-0.021	33.012	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.011	-0.013	34.169	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.008	37.208	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.007	-0.007	39.723	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.931	0.966	42.584	0.042	0.042	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.054	-0.022	43.076	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.001	42.557	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.018	39.049	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	0.025	42.104	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.089	0.034	35.664	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.010	37.527	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.858	-0.951	37.976	-0.063	-0.063	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.053	-0.023	32.117	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.061	0.016	33.442	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.045	-0.002	33.120	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.026	-0.025	33.250	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.036	0.020	30.245	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.034	0.015	26.940	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.893	0.953	28.347	0.106	0.106	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.004	-0.003	27.701	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.054	-0.026	20.761	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.008	-0.004	24.051	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.851	-0.879	23.821	-0.078	-0.078	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.033	0.005	26.791	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	-0.006	29.847	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.016	-0.047	31.219	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.003	-0.026	33.839	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.779	-0.860	32.362	0.056	0.056	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.004	-0.001	28.131	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.022	-0.015	32.277	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.809	-0.894	35.543	0.055	0.055	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.089	-0.040	31.159	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.015	-0.008	30.954	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.013	0.007	34.238	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.020	35.534	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.015	31.471	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.033	-0.024	36.196	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.015	-0.016	38.737	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.014	36.743	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.044	-0.039	37.436	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.019	0.004	40.617	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.046	-0.009	39.239	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.066	39.965	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.028	35.611	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.023	37.668	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.800	-0.889	39.811	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.027	0.006	34.791	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.071	-0.031	35.332	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.005	0.000	36.289	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.011	-0.007	36.473	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.008	0.010	29.841	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.909	0.963	33.469	0.051	0.051	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.855	-0.936	35.541	-0.097	-0.097	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.007	0.003	31.931	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.033	-0.006	28.942	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.117	-0.056	32.279	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.099	-0.054	34.985	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.025	31.776	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.027	-0.020	28.751	0.013	0.013	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.031	-0.014	32.751	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.002	32.058	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.900	0.972	33.069	0.077	0.077	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.004	-0.013	29.016	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.019	0.001	29.385	0.010	0.010	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	0.008	28.155	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.042	-0.010	27.216	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.021	23.432	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	-0.008	25.266	0.009	0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.014	21.127	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.012	25.078	0.035	0.035	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.783	-0.815	21.240	-0.063	-0.063	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.734	-0.823	20.193	-0.031	-0.031	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.760	-0.842	16.097	0.247	0.247	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.017	20.386	0.067	0.067	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.004	-0.004	22.649	-0.041	-0.041	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.086	0.017	25.081	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.007	26.275	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.736	-0.815	22.631	0.335	0.335	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.004	0.002	25.997	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.036	0.012	28.817	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.834	0.930	22.644	-0.372	-0.372	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.006	-0.002	25.143	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.052	-0.026	29.438	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.080	-0.056	32.538	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.006	0.023	32.071	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.038	-0.012	30.296	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.030	-0.015	30.053	0.018	0.018	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.064	-0.045	26.827	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.827	-0.885	29.158	0.374	0.374	0.000	0.000	0.000	0.000
307	A	501	HOH	0	0.003	-0.016	6.616	-0.507	-0.507	0.000	0.000	0.000	0.000
308	A	505	HOH	0	-0.017	-0.031	11.907	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	506	HOH	0	0.004	-0.024	19.695	0.030	0.030	0.000	0.000	0.000	0.000
310	A	507	HOH	0	-0.032	-0.027	31.750	0.001	0.001	0.000	0.000	0.000	0.000
311	A	509	HOH	0	-0.019	-0.014	16.794	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	510	HOH	0	-0.032	-0.029	18.323	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	513	HOH	0	0.003	-0.009	7.336	-0.074	-0.074	0.000	0.000	0.000	0.000
314	A	515	HOH	0	-0.035	-0.032	15.821	-0.034	-0.034	0.000	0.000	0.000	0.000
315	A	516	HOH	0	-0.019	-0.025	16.381	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	517	HOH	0	-0.029	-0.031	23.174	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	518	HOH	0	-0.018	-0.045	24.484	0.012	0.012	0.000	0.000	0.000	0.000
318	A	519	HOH	0	0.002	-0.001	12.627	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	521	HOH	0	-0.002	-0.026	6.490	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	522	HOH	0	-0.017	-0.019	6.363	0.349	0.349	0.000	0.000	0.000	0.000
321	A	523	HOH	0	0.017	0.000	17.367	0.024	0.024	0.000	0.000	0.000	0.000
322	A	524	HOH	0	-0.050	-0.037	9.085	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	526	HOH	0	0.008	-0.007	24.649	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	527	HOH	0	-0.037	-0.027	15.823	0.004	0.004	0.000	0.000	0.000	0.000
325	A	528	HOH	0	-0.019	-0.031	10.356	0.116	0.116	0.000	0.000	0.000	0.000
326	A	529	HOH	0	0.036	0.021	41.548	0.001	0.001	0.000	0.000	0.000	0.000
327	A	530	HOH	0	0.009	0.000	8.588	0.004	0.004	0.000	0.000	0.000	0.000
328	A	531	HOH	0	-0.015	-0.016	5.901	-0.711	-0.711	0.000	0.000	0.000	0.000
329	A	532	HOH	0	-0.010	-0.016	19.530	0.030	0.030	0.000	0.000	0.000	0.000
330	A	535	HOH	0	-0.012	-0.008	20.987	0.003	0.003	0.000	0.000	0.000	0.000
331	A	536	HOH	0	0.052	0.031	3.002	0.609	0.895	0.021	-0.091	-0.215	0.000
332	A	537	HOH	0	0.001	-0.010	12.520	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	538	HOH	0	-0.044	-0.052	13.772	0.004	0.004	0.000	0.000	0.000	0.000
334	A	539	HOH	0	-0.019	-0.030	14.216	-0.041	-0.041	0.000	0.000	0.000	0.000
335	A	540	HOH	0	-0.011	-0.009	20.476	0.007	0.007	0.000	0.000	0.000	0.000
336	A	541	HOH	0	-0.019	-0.009	21.055	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	542	HOH	0	-0.010	-0.012	25.724	0.008	0.008	0.000	0.000	0.000	0.000
338	A	543	HOH	0	-0.047	-0.035	9.986	0.002	0.002	0.000	0.000	0.000	0.000
339	A	545	HOH	0	0.005	-0.003	26.310	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	546	HOH	0	-0.037	-0.041	4.475	-0.240	-0.188	0.000	-0.010	-0.043	0.000
341	A	547	HOH	0	-0.010	-0.049	37.133	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	549	HOH	0	-0.015	-0.002	6.539	-0.407	-0.407	0.000	0.000	0.000	0.000
343	A	550	HOH	0	-0.014	-0.010	22.117	0.010	0.010	0.000	0.000	0.000	0.000
344	A	551	HOH	0	0.010	-0.001	21.840	-0.023	-0.023	0.000	0.000	0.000	0.000
345	A	552	HOH	0	0.034	0.019	15.874	0.022	0.022	0.000	0.000	0.000	0.000
346	A	553	HOH	0	0.031	0.018	3.246	-0.470	0.055	0.058	-0.278	-0.304	-0.002
347	A	554	HOH	0	-0.012	-0.019	9.816	0.024	0.024	0.000	0.000	0.000	0.000
348	A	555	HOH	0	-0.030	-0.027	17.884	0.015	0.015	0.000	0.000	0.000	0.000
349	A	556	HOH	0	-0.007	-0.003	22.424	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	557	HOH	0	-0.050	-0.033	11.931	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	558	HOH	0	-0.028	-0.021	23.258	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	561	HOH	0	0.031	0.019	25.101	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	563	HOH	0	-0.018	-0.018	22.382	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	565	HOH	0	-0.010	-0.005	24.121	0.002	0.002	0.000	0.000	0.000	0.000
355	A	568	HOH	0	-0.030	-0.014	23.845	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	569	HOH	0	-0.020	-0.016	28.178	0.002	0.002	0.000	0.000	0.000	0.000
357	A	571	HOH	0	-0.002	-0.021	36.834	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	575	HOH	0	-0.018	-0.015	17.175	-0.026	-0.026	0.000	0.000	0.000	0.000
359	A	580	HOH	0	-0.029	-0.024	30.462	0.008	0.008	0.000	0.000	0.000	0.000
360	A	582	HOH	0	0.024	0.007	2.414	-6.652	-3.832	1.248	-2.040	-2.028	-0.001
361	A	584	HOH	0	-0.014	-0.018	26.305	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	585	HOH	0	-0.021	-0.027	23.481	0.014	0.014	0.000	0.000	0.000	0.000
363	A	589	HOH	0	-0.031	-0.024	17.286	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	591	HOH	0	-0.035	-0.025	8.522	-0.145	-0.145	0.000	0.000	0.000	0.000
365	A	592	HOH	0	0.054	0.037	14.916	0.007	0.007	0.000	0.000	0.000	0.000
366	A	595	HOH	0	0.034	0.025	16.783	0.001	0.001	0.000	0.000	0.000	0.000
367	A	602	HOH	0	-0.030	-0.022	17.981	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #368(A:401:XV4 )