FMO DATABASE

FMODB ID: MMY7Z

Calculation Name: 7KVL-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-chloropyridine-4-carboxamide

ligand 3-letter code: X4P

PDB ID: 7KVL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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	339
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4411025.446032
FMO2-HF: Nuclear repulsion	4286145.84967
FMO2-HF: Total energy	-124879.596362
FMO2-MP2: Total energy	-125228.690991

3D Structure

Snapshot

Ligand structure

X4P

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.
-47.613	-43.527	29.316	-10.817	-22.584	-0.004

Interactive mode: IFIE and PIEDA for fragment #339(A:503:X4P )

Summations of interaction energy for fragment #339(A:503:X4P )

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.
-47.613	-43.527	29.316	-10.817	-22.584	0.004

Interaction energy analysis for fragmet #339(A:503:X4P )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.019

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	-2	GLY	0	0.041	0.018	27.474	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	-1	ALA	0	-0.008	-0.009	28.723	0.005	0.005	0.000	0.000	0.000	0.000
3	A	0	MET	0	-0.014	-0.012	23.973	0.009	0.009	0.000	0.000	0.000	0.000
4	A	1	SER	0	-0.021	-0.012	25.294	-0.011	-0.011	0.000	0.000	0.000	0.000
5	A	2	GLY	0	0.002	0.008	24.864	0.014	0.014	0.000	0.000	0.000	0.000
6	A	3	PHE	0	-0.024	-0.002	24.326	0.017	0.017	0.000	0.000	0.000	0.000
7	A	4	ARG	1	0.943	0.966	24.887	0.051	0.051	0.000	0.000	0.000	0.000
8	A	5	LYS	1	0.839	0.914	21.568	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	6	MET	0	-0.042	-0.020	26.639	0.001	0.001	0.000	0.000	0.000	0.000
10	A	7	ALA	0	0.006	0.017	29.937	0.007	0.007	0.000	0.000	0.000	0.000
11	A	8	PHE	0	0.034	0.001	31.571	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	9	PRO	0	-0.011	-0.016	34.855	0.002	0.002	0.000	0.000	0.000	0.000
13	A	10	SER	0	0.015	-0.018	38.057	0.002	0.002	0.000	0.000	0.000	0.000
14	A	11	GLY	0	0.033	0.028	39.588	0.003	0.003	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.868	0.921	42.163	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.045	0.034	39.089	0.002	0.002	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.791	-0.866	42.047	0.026	0.026	0.000	0.000	0.000	0.000
18	A	15	GLY	0	-0.091	-0.031	44.154	0.001	0.001	0.000	0.000	0.000	0.000
19	A	16	CYS	0	-0.041	-0.018	44.622	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	17	MET	0	-0.039	0.024	41.970	0.004	0.004	0.000	0.000	0.000	0.000
21	A	18	VAL	0	-0.021	-0.010	45.725	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	19	GLN	0	0.033	0.019	46.949	0.004	0.004	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.026	-0.019	47.936	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	21	THR	0	0.038	0.020	48.980	0.003	0.003	0.000	0.000	0.000	0.000
25	A	22	CYS	0	-0.049	-0.009	51.042	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	23	GLY	0	0.020	0.012	52.020	0.002	0.002	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.009	-0.015	50.941	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.022	0.011	46.628	0.000	0.000	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.018	-0.028	47.891	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	27	LEU	0	-0.026	-0.007	42.923	0.003	0.003	0.000	0.000	0.000	0.000
31	A	28	ASN	0	-0.065	-0.032	41.606	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	29	GLY	0	0.036	0.005	44.029	0.004	0.004	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.010	-0.003	41.316	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	31	TRP	0	-0.031	-0.025	44.910	0.001	0.001	0.000	0.000	0.000	0.000
35	A	32	LEU	0	0.032	0.013	43.648	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.785	-0.873	48.344	0.047	0.047	0.000	0.000	0.000	0.000
37	A	34	ASP	-1	-0.839	-0.905	51.756	0.046	0.046	0.000	0.000	0.000	0.000
38	A	35	VAL	0	-0.005	-0.004	48.898	0.001	0.001	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.006	-0.007	48.104	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	37	TYR	0	-0.048	-0.032	43.968	0.004	0.004	0.000	0.000	0.000	0.000
41	A	38	CYS	0	0.021	0.007	43.561	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	39	PRO	0	0.035	0.024	40.376	0.001	0.001	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.830	0.890	41.806	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	41	HIS	0	-0.042	-0.044	39.568	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	42	VAL	0	0.043	0.018	44.527	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	43	ILE	0	-0.088	-0.054	46.858	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	44	CYS	0	-0.087	-0.024	45.242	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	45	THR	0	0.029	-0.005	48.331	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	46	SER	0	0.030	-0.021	46.271	0.002	0.002	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.949	-0.965	46.307	0.081	0.081	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.784	-0.859	47.499	0.086	0.086	0.000	0.000	0.000	0.000
52	A	49	MET	0	0.019	0.011	41.248	0.003	0.003	0.000	0.000	0.000	0.000
53	A	50	LEU	0	-0.012	0.027	41.955	0.007	0.007	0.000	0.000	0.000	0.000
54	A	51	ASN	0	-0.039	-0.029	42.603	0.013	0.013	0.000	0.000	0.000	0.000
55	A	52	PRO	0	0.036	0.059	43.498	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	53	ASN	0	0.015	0.006	45.988	0.004	0.004	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.049	-0.020	42.418	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.825	-0.908	47.725	0.092	0.092	0.000	0.000	0.000	0.000
59	A	56	ASP	-1	-0.846	-0.884	51.010	0.070	0.070	0.000	0.000	0.000	0.000
60	A	57	LEU	0	-0.011	-0.011	48.969	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.009	-0.016	50.330	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.040	-0.010	53.002	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	60	ARG	1	0.799	0.872	56.007	-0.072	-0.072	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.831	0.947	52.733	-0.071	-0.071	0.000	0.000	0.000	0.000
65	A	62	SER	0	-0.005	-0.020	57.020	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	63	ASN	0	0.040	0.008	57.613	0.003	0.003	0.000	0.000	0.000	0.000
67	A	64	HIS	0	-0.039	-0.026	58.121	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	65	ASN	0	0.013	0.025	56.843	0.000	0.000	0.000	0.000	0.000	0.000
69	A	66	PHE	0	-0.001	0.002	51.510	0.002	0.002	0.000	0.000	0.000	0.000
70	A	67	LEU	0	0.001	0.013	54.420	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	68	VAL	0	0.036	0.014	51.482	0.002	0.002	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.019	-0.018	52.401	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	70	ALA	0	0.072	0.039	51.705	0.002	0.002	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.018	0.010	52.029	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	72	ASN	0	-0.034	-0.024	53.649	0.002	0.002	0.000	0.000	0.000	0.000
76	A	73	VAL	0	0.003	0.009	56.470	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	74	GLN	0	-0.043	-0.022	56.367	0.002	0.002	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.011	0.006	53.313	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.960	0.986	57.352	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	77	VAL	0	0.004	0.003	54.925	0.000	0.000	0.000	0.000	0.000	0.000
81	A	78	ILE	0	-0.035	-0.031	57.557	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.013	0.001	56.942	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	HIS	1	0.857	0.938	53.075	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	81	SER	0	-0.024	0.001	51.376	0.000	0.000	0.000	0.000	0.000	0.000
85	A	82	MET	0	0.007	0.032	46.331	0.000	0.000	0.000	0.000	0.000	0.000
86	A	83	GLN	0	-0.021	-0.009	43.512	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	84	ASN	0	-0.009	0.004	40.852	0.003	0.003	0.000	0.000	0.000	0.000
88	A	85	CYS	0	-0.030	-0.018	39.461	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	86	VAL	0	-0.006	0.005	40.755	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.059	-0.022	43.315	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.919	0.960	46.031	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	89	LEU	0	-0.009	-0.019	48.892	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.847	0.927	51.919	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	91	VAL	0	-0.025	-0.026	53.633	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.872	-0.948	56.261	0.037	0.037	0.000	0.000	0.000	0.000
96	A	93	THR	0	-0.035	-0.010	57.054	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.009	-0.004	54.723	0.002	0.002	0.000	0.000	0.000	0.000
98	A	95	ASN	0	-0.024	-0.020	49.235	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	96	PRO	0	0.011	0.013	52.723	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.903	0.959	49.598	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	98	THR	0	0.022	0.020	47.999	0.002	0.002	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.044	-0.005	44.236	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.936	0.959	44.198	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	101	TYR	0	-0.024	-0.033	42.525	0.001	0.001	0.000	0.000	0.000	0.000
105	A	102	LYS	1	0.847	0.864	38.870	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	103	PHE	0	-0.008	0.004	39.262	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	VAL	0	0.008	0.005	34.073	0.001	0.001	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.819	0.899	31.232	-0.153	-0.153	0.000	0.000	0.000	0.000
109	A	106	ILE	0	-0.012	-0.003	28.124	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	107	GLN	0	0.013	-0.009	25.733	0.021	0.021	0.000	0.000	0.000	0.000
111	A	108	PRO	0	0.015	-0.002	22.017	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.006	-0.005	20.944	0.008	0.008	0.000	0.000	0.000	0.000
113	A	110	GLN	0	0.008	0.013	21.685	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	111	THR	0	0.014	0.005	23.855	0.010	0.010	0.000	0.000	0.000	0.000
115	A	112	PHE	0	-0.017	-0.003	26.391	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	113	SER	0	0.037	0.019	29.314	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.008	0.012	31.165	0.005	0.005	0.000	0.000	0.000	0.000
118	A	115	LEU	0	-0.014	0.003	33.514	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	116	ALA	0	0.034	0.029	35.220	0.005	0.005	0.000	0.000	0.000	0.000
120	A	117	CYS	0	-0.033	-0.004	37.178	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	118	TYR	0	0.074	0.029	37.713	0.008	0.008	0.000	0.000	0.000	0.000
122	A	119	ASN	0	-0.013	-0.010	43.113	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	120	GLY	0	0.028	0.016	45.246	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.057	-0.020	45.655	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	122	PRO	0	-0.014	-0.030	41.645	0.003	0.003	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.052	-0.011	39.687	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	124	GLY	0	0.026	0.001	36.870	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	125	VAL	0	-0.023	-0.010	34.246	0.005	0.005	0.000	0.000	0.000	0.000
129	A	126	TYR	0	-0.015	0.000	28.621	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	127	GLN	0	0.039	0.012	26.776	0.007	0.007	0.000	0.000	0.000	0.000
131	A	128	CYS	0	-0.079	-0.023	25.257	0.004	0.004	0.000	0.000	0.000	0.000
132	A	129	ALA	0	0.045	0.017	22.017	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	130	MET	0	-0.012	0.027	24.144	0.011	0.011	0.000	0.000	0.000	0.000
134	A	131	ARG	1	0.727	0.848	16.910	-0.203	-0.203	0.000	0.000	0.000	0.000
135	A	132	PRO	0	0.050	0.026	17.239	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	133	ASN	0	-0.077	-0.019	20.428	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	134	PHE	0	0.032	0.002	22.419	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	135	THR	0	-0.004	0.002	23.894	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.018	0.007	25.065	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	137	LYS	1	0.888	0.937	19.260	-0.212	-0.212	0.000	0.000	0.000	0.000
141	A	138	GLY	0	0.036	0.019	25.991	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.061	-0.039	29.430	0.001	0.001	0.000	0.000	0.000	0.000
143	A	140	PHE	0	0.018	-0.003	31.974	0.007	0.007	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.023	0.006	32.939	0.003	0.003	0.000	0.000	0.000	0.000
145	A	142	ASN	0	-0.004	0.008	35.968	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	143	GLY	0	0.062	0.024	39.371	0.004	0.004	0.000	0.000	0.000	0.000
147	A	144	SER	0	-0.018	-0.005	36.556	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	145	CYS	0	-0.024	0.007	38.547	0.000	0.000	0.000	0.000	0.000	0.000
149	A	146	GLY	0	0.053	0.003	39.205	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	147	SER	0	-0.053	-0.023	36.949	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	148	VAL	0	-0.008	-0.011	36.822	0.007	0.007	0.000	0.000	0.000	0.000
152	A	149	GLY	0	-0.020	-0.026	33.341	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	150	PHE	0	-0.051	-0.045	33.873	0.001	0.001	0.000	0.000	0.000	0.000
154	A	151	ASN	0	0.070	0.034	30.553	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	152	ILE	0	-0.050	-0.021	34.333	0.001	0.001	0.000	0.000	0.000	0.000
156	A	153	ASP	-1	-0.865	-0.926	34.778	0.039	0.039	0.000	0.000	0.000	0.000
157	A	154	TYR	0	0.000	-0.006	37.667	0.002	0.002	0.000	0.000	0.000	0.000
158	A	155	ASP	-1	-0.897	-0.961	40.878	0.015	0.015	0.000	0.000	0.000	0.000
159	A	156	CYM	-1	-0.881	-0.870	40.947	0.045	0.045	0.000	0.000	0.000	0.000
160	A	157	VAL	0	0.004	0.002	38.993	0.000	0.000	0.000	0.000	0.000	0.000
161	A	158	SER	0	0.021	0.022	35.906	0.002	0.002	0.000	0.000	0.000	0.000
162	A	159	PHE	0	0.065	0.023	36.294	0.001	0.001	0.000	0.000	0.000	0.000
163	A	160	CYS	0	0.008	0.031	32.117	0.000	0.000	0.000	0.000	0.000	0.000
164	A	161	TYR	0	0.009	0.024	30.895	0.007	0.007	0.000	0.000	0.000	0.000
165	A	162	MET	0	0.031	0.035	34.333	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	163	HIS	0	0.023	0.015	33.808	0.001	0.001	0.000	0.000	0.000	0.000
167	A	164	HIS	0	0.008	0.001	35.260	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	165	MET	0	0.017	0.019	34.283	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	166	GLU	-1	-0.845	-0.906	31.755	0.126	0.126	0.000	0.000	0.000	0.000
170	A	167	LEU	0	-0.039	-0.018	28.148	0.003	0.003	0.000	0.000	0.000	0.000
171	A	168	PRO	0	0.022	-0.007	30.325	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	169	THR	0	-0.055	-0.030	24.358	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	170	GLY	0	0.032	0.029	26.595	0.006	0.006	0.000	0.000	0.000	0.000
174	A	171	VAL	0	-0.045	-0.007	24.251	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	172	HIS	0	-0.020	-0.014	27.696	0.000	0.000	0.000	0.000	0.000	0.000
176	A	173	ALA	0	0.025	0.003	29.008	0.010	0.010	0.000	0.000	0.000	0.000
177	A	174	GLY	0	0.012	-0.012	31.198	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	175	THR	0	-0.025	-0.002	33.142	0.009	0.009	0.000	0.000	0.000	0.000
179	A	176	ASP	-1	-0.722	-0.843	34.763	0.117	0.117	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.016	-0.018	35.997	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	178	GLU	-1	-0.912	-0.937	39.025	0.090	0.090	0.000	0.000	0.000	0.000
182	A	179	GLY	0	-0.006	0.004	39.389	0.000	0.000	0.000	0.000	0.000	0.000
183	A	180	ASN	0	-0.033	-0.036	36.278	0.004	0.004	0.000	0.000	0.000	0.000
184	A	181	PHE	0	0.042	0.006	33.123	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	182	TYR	0	-0.066	-0.009	29.041	0.006	0.006	0.000	0.000	0.000	0.000
186	A	183	GLY	0	0.053	0.018	28.223	0.003	0.003	0.000	0.000	0.000	0.000
187	A	184	PRO	0	-0.069	-0.029	27.759	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	185	PHE	0	-0.024	-0.007	26.901	0.002	0.002	0.000	0.000	0.000	0.000
189	A	186	VAL	0	0.005	0.000	32.705	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	187	ASP	-1	-0.691	-0.778	36.487	0.117	0.117	0.000	0.000	0.000	0.000
191	A	188	ARG	1	0.852	0.916	38.104	-0.147	-0.147	0.000	0.000	0.000	0.000
192	A	189	GLN	0	0.019	0.001	37.064	0.005	0.005	0.000	0.000	0.000	0.000
193	A	190	THR	0	-0.050	-0.041	36.391	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	191	ALA	0	-0.007	-0.014	34.076	0.003	0.003	0.000	0.000	0.000	0.000
195	A	192	GLN	0	-0.001	0.011	31.805	0.012	0.012	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.011	-0.008	27.185	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	194	ALA	0	-0.001	0.011	24.640	0.005	0.005	0.000	0.000	0.000	0.000
198	A	195	GLY	0	0.014	0.010	22.515	0.016	0.016	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.003	-0.005	17.264	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	197	ASP	-1	-0.790	-0.881	18.224	0.289	0.289	0.000	0.000	0.000	0.000
201	A	198	THR	0	-0.021	-0.028	14.048	0.043	0.043	0.000	0.000	0.000	0.000
202	A	199	THR	0	-0.018	-0.005	11.844	-0.083	-0.083	0.000	0.000	0.000	0.000
203	A	200	ILE	0	-0.010	-0.004	13.854	0.053	0.053	0.000	0.000	0.000	0.000
204	A	201	THR	0	0.006	-0.024	11.034	-0.099	-0.099	0.000	0.000	0.000	0.000
205	A	202	VAL	0	0.017	0.006	13.321	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	203	ASN	0	-0.015	-0.016	16.303	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	204	VAL	0	0.004	0.016	11.451	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	205	LEU	0	-0.013	-0.010	11.075	-0.071	-0.071	0.000	0.000	0.000	0.000
209	A	206	ALA	0	0.033	0.021	14.638	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	207	TRP	0	0.000	0.010	15.920	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	208	LEU	0	-0.001	-0.010	11.362	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	209	TYR	0	-0.001	-0.033	15.957	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	210	ALA	0	0.035	0.018	18.408	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	211	ALA	0	-0.007	-0.006	17.818	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	212	VAL	0	-0.035	-0.012	17.166	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	213	ILE	0	-0.019	0.004	19.948	0.000	0.000	0.000	0.000	0.000	0.000
217	A	214	ASN	0	-0.069	-0.033	22.828	0.025	0.025	0.000	0.000	0.000	0.000
218	A	215	GLY	0	-0.008	0.000	23.127	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	216	ASP	-1	-0.869	-0.937	19.234	-0.447	-0.447	0.000	0.000	0.000	0.000
220	A	217	ARG	1	0.986	0.965	17.429	0.413	0.413	0.000	0.000	0.000	0.000
221	A	218	TRP	0	-0.061	-0.028	12.280	-0.135	-0.135	0.000	0.000	0.000	0.000
222	A	219	PHE	0	0.030	0.011	11.542	-0.121	-0.121	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.011	0.003	11.097	-0.175	-0.175	0.000	0.000	0.000	0.000
224	A	221	ASN	0	-0.022	-0.021	7.334	0.312	0.312	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.943	0.971	10.709	1.654	1.654	0.000	0.000	0.000	0.000
226	A	223	PHE	0	-0.062	-0.024	7.340	0.004	0.004	0.000	0.000	0.000	0.000
227	A	224	THR	0	0.089	0.030	9.558	0.137	0.137	0.000	0.000	0.000	0.000
228	A	225	THR	0	-0.042	-0.021	6.899	0.827	0.827	0.000	0.000	0.000	0.000
229	A	226	THR	0	0.009	-0.012	8.773	-0.356	-0.356	0.000	0.000	0.000	0.000
230	A	227	LEU	0	0.084	0.029	9.691	0.332	0.332	0.000	0.000	0.000	0.000
231	A	228	ASN	0	0.004	0.002	11.178	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.842	-0.904	6.379	2.276	2.276	0.000	0.000	0.000	0.000
233	A	230	PHE	0	-0.052	-0.027	6.500	1.198	1.198	0.000	0.000	0.000	0.000
234	A	231	ASN	0	0.038	0.012	7.622	-0.126	-0.126	0.000	0.000	0.000	0.000
235	A	232	LEU	0	-0.015	-0.002	7.930	-0.124	-0.124	0.000	0.000	0.000	0.000
236	A	233	VAL	0	-0.027	-0.012	2.461	-2.608	-0.835	2.709	-1.270	-3.212	0.012
237	A	234	ALA	0	0.042	0.023	5.715	-0.493	-0.493	0.000	0.000	0.000	0.000
238	A	235	MET	0	0.027	0.016	7.168	-0.125	-0.125	0.000	0.000	0.000	0.000
239	A	236	LYS	1	0.884	0.964	6.512	-2.256	-2.256	0.000	0.000	0.000	0.000
240	A	237	TYR	0	-0.025	-0.043	1.864	-11.240	-16.834	14.974	-3.929	-5.451	0.017
241	A	238	ASN	0	-0.037	-0.010	7.309	-0.213	-0.213	0.000	0.000	0.000	0.000
242	A	239	TYR	0	0.007	-0.011	8.625	-0.306	-0.306	0.000	0.000	0.000	0.000
243	A	240	GLU	-1	-0.804	-0.841	10.645	0.581	0.581	0.000	0.000	0.000	0.000
244	A	241	PRO	0	-0.004	-0.001	12.517	0.016	0.016	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.025	-0.008	12.742	-0.107	-0.107	0.000	0.000	0.000	0.000
246	A	243	THR	0	0.029	-0.008	14.756	0.073	0.073	0.000	0.000	0.000	0.000
247	A	244	GLN	0	0.007	-0.028	17.984	0.029	0.029	0.000	0.000	0.000	0.000
248	A	245	ASP	-1	-0.851	-0.914	19.827	0.235	0.235	0.000	0.000	0.000	0.000
249	A	246	HIS	0	0.014	0.011	17.453	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	247	VAL	0	-0.042	-0.022	16.061	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	248	ASP	-1	-0.838	-0.917	18.589	0.158	0.158	0.000	0.000	0.000	0.000
252	A	249	ILE	0	-0.063	-0.028	21.437	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.030	-0.018	16.235	-0.031	-0.031	0.000	0.000	0.000	0.000
254	A	251	GLY	0	0.023	0.023	20.362	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	252	PRO	0	-0.011	-0.015	22.420	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	253	LEU	0	0.049	0.030	20.302	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	254	SER	0	-0.079	-0.045	19.111	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	255	ALA	0	-0.014	-0.020	20.632	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	256	GLN	0	-0.054	-0.038	24.144	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	257	THR	0	-0.028	-0.030	20.306	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	258	GLY	0	-0.019	0.005	21.869	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	259	ILE	0	-0.024	0.009	15.505	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	260	ALA	0	0.051	0.056	16.079	0.042	0.042	0.000	0.000	0.000	0.000
264	A	261	VAL	0	0.092	0.041	14.624	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	262	LEU	0	-0.006	-0.008	11.861	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	263	ASP	-1	-0.946	-0.969	10.754	-0.268	-0.268	0.000	0.000	0.000	0.000
267	A	264	MET	0	0.072	0.044	10.961	-0.184	-0.184	0.000	0.000	0.000	0.000
268	A	265	CYS	0	-0.094	-0.048	9.334	-0.144	-0.144	0.000	0.000	0.000	0.000
269	A	266	ALA	0	-0.018	-0.008	6.635	0.078	0.078	0.000	0.000	0.000	0.000
270	A	267	SER	0	0.022	0.020	6.213	-0.810	-0.810	0.000	0.000	0.000	0.000
271	A	268	LEU	0	0.012	0.007	7.340	-0.501	-0.501	0.000	0.000	0.000	0.000
272	A	269	LYS	1	0.878	0.937	2.087	-10.043	-8.476	2.885	-1.225	-3.228	0.014
273	A	270	GLU	-1	-0.799	-0.851	2.982	-10.291	-8.158	0.312	-1.074	-1.370	-0.011
274	A	271	LEU	0	0.021	0.006	4.848	0.238	0.342	-0.001	-0.004	-0.100	0.000
275	A	272	LEU	0	-0.060	-0.016	3.190	0.016	0.518	0.020	-0.081	-0.440	-0.001
276	A	273	GLN	0	-0.078	-0.029	2.104	-16.384	-12.801	8.325	-3.597	-8.310	-0.028
277	A	274	ASN	0	-0.018	-0.010	3.509	0.590	0.608	0.092	0.363	-0.473	0.001
278	A	275	GLY	0	0.014	0.021	7.011	0.452	0.452	0.000	0.000	0.000	0.000
279	A	276	MET	0	-0.055	-0.030	8.913	-0.242	-0.242	0.000	0.000	0.000	0.000
280	A	277	ASN	0	-0.014	-0.013	12.108	0.131	0.131	0.000	0.000	0.000	0.000
281	A	278	GLY	0	0.021	0.006	14.673	-0.035	-0.035	0.000	0.000	0.000	0.000
282	A	279	ARG	1	0.892	0.964	11.907	0.800	0.800	0.000	0.000	0.000	0.000
283	A	280	THR	0	-0.008	-0.009	16.797	0.041	0.041	0.000	0.000	0.000	0.000
284	A	281	ILE	0	-0.004	0.002	13.450	-0.051	-0.051	0.000	0.000	0.000	0.000
285	A	282	LEU	0	0.015	0.007	17.954	0.044	0.044	0.000	0.000	0.000	0.000
286	A	283	GLY	0	-0.016	-0.002	21.298	0.032	0.032	0.000	0.000	0.000	0.000
287	A	284	SER	0	-0.009	0.005	18.852	0.030	0.030	0.000	0.000	0.000	0.000
288	A	285	ALA	0	0.006	-0.009	17.764	-0.047	-0.047	0.000	0.000	0.000	0.000
289	A	286	LEU	0	-0.027	-0.011	14.994	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	287	LEU	0	0.014	0.004	9.614	-0.028	-0.028	0.000	0.000	0.000	0.000
291	A	288	GLU	-1	-0.743	-0.842	14.090	0.059	0.059	0.000	0.000	0.000	0.000
292	A	289	ASP	-1	-0.754	-0.818	15.197	0.137	0.137	0.000	0.000	0.000	0.000
293	A	290	GLU	-1	-0.820	-0.906	17.086	0.129	0.129	0.000	0.000	0.000	0.000
294	A	291	PHE	0	-0.015	-0.009	20.191	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	292	THR	0	-0.036	-0.023	20.551	0.001	0.001	0.000	0.000	0.000	0.000
296	A	293	PRO	0	0.061	0.009	20.198	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	294	PHE	0	-0.041	-0.006	22.748	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	295	ASP	-1	-0.800	-0.892	25.293	0.021	0.021	0.000	0.000	0.000	0.000
299	A	296	VAL	0	-0.015	-0.012	21.418	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	297	VAL	0	-0.006	-0.016	24.455	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	298	ARG	1	0.890	0.960	26.569	-0.027	-0.027	0.000	0.000	0.000	0.000
302	A	299	GLN	0	-0.049	-0.030	27.829	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	300	CYS	0	-0.084	-0.028	25.918	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	301	SER	-1	-0.881	-0.912	27.747	-0.069	-0.069	0.000	0.000	0.000	0.000
305	A	613	HOH	0	-0.059	-0.052	8.179	0.133	0.133	0.000	0.000	0.000	0.000
306	A	616	HOH	0	-0.025	-0.032	46.166	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	621	HOH	0	-0.012	-0.010	28.435	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	624	HOH	0	-0.026	-0.033	36.357	0.001	0.001	0.000	0.000	0.000	0.000
309	A	630	HOH	0	-0.067	-0.053	9.433	0.022	0.022	0.000	0.000	0.000	0.000
310	A	631	HOH	0	-0.018	-0.032	18.299	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	633	HOH	0	-0.010	-0.031	17.767	0.010	0.010	0.000	0.000	0.000	0.000
312	A	634	HOH	0	-0.018	-0.018	24.959	0.010	0.010	0.000	0.000	0.000	0.000
313	A	636	HOH	0	0.032	0.018	28.766	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	637	HOH	0	-0.008	-0.004	48.359	0.001	0.001	0.000	0.000	0.000	0.000
315	A	638	HOH	0	-0.043	-0.026	29.463	0.002	0.002	0.000	0.000	0.000	0.000
316	A	640	HOH	0	-0.010	-0.026	33.334	0.000	0.000	0.000	0.000	0.000	0.000
317	A	643	HOH	0	-0.034	-0.039	23.315	0.004	0.004	0.000	0.000	0.000	0.000
318	A	645	HOH	0	-0.060	-0.044	42.870	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	648	HOH	0	-0.014	-0.027	38.973	0.002	0.002	0.000	0.000	0.000	0.000
320	A	650	HOH	0	0.004	-0.004	15.845	-0.022	-0.022	0.000	0.000	0.000	0.000
321	A	651	HOH	0	-0.011	-0.021	43.386	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	652	HOH	0	-0.053	-0.047	21.326	0.002	0.002	0.000	0.000	0.000	0.000
323	A	654	HOH	0	0.002	-0.009	37.147	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	656	HOH	0	-0.017	-0.025	29.110	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	657	HOH	0	-0.045	-0.045	40.634	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	671	HOH	0	-0.030	-0.034	45.668	0.002	0.002	0.000	0.000	0.000	0.000
327	A	672	HOH	0	-0.002	-0.006	36.076	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	673	HOH	0	-0.008	-0.009	21.454	0.006	0.006	0.000	0.000	0.000	0.000
329	A	675	HOH	0	-0.020	-0.030	50.182	0.002	0.002	0.000	0.000	0.000	0.000
330	A	676	HOH	0	0.027	0.011	24.209	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	678	HOH	0	0.012	-0.003	24.668	0.000	0.000	0.000	0.000	0.000	0.000
332	A	680	HOH	0	0.048	0.032	36.908	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	683	HOH	0	0.029	0.009	39.057	0.003	0.003	0.000	0.000	0.000	0.000
334	A	685	HOH	0	-0.011	-0.009	27.162	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	687	HOH	0	-0.034	-0.032	19.434	-0.016	-0.016	0.000	0.000	0.000	0.000
336	A	695	HOH	0	-0.021	-0.028	40.828	0.003	0.003	0.000	0.000	0.000	0.000
337	A	709	HOH	0	-0.043	-0.033	46.714	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	716	HOH	0	-0.016	-0.024	17.804	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #339(A:503:X4P )