FMO DATABASE

FMODB ID: KRLZ3

Calculation Name: 6Y2F-A-Xray109

Preferred Name:

Target Type:

Ligand Name: ~{tert}-butyl ~{n}-[1-[(2~{s})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{s},3~{r})-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

ligand 3-letter code: O6K

PDB ID: 6Y2F

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , 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	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	351
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4611202.852739
FMO2-HF: Nuclear repulsion	4484332.521923
FMO2-HF: Total energy	-126870.330816
FMO2-MP2: Total energy	-127227.875349

3D Structure

Snapshot

Ligand structure

O6K

Ligand Interaction

Ligand binding energy (frag 1-144,146-305 : frag 306-308)

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.
-167.8751	-160.5968	128.4174	-49.3462	-86.3495	0.0901

Interactive mode: IFIE and PIEDA for fragment #306(A:502:O6K )

Summations of interaction energy for fragment #306(A:502:O6K )

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.
-54.161	-38.741	36.235	-14.697	-36.956	-0.061

Interaction energy analysis for fragmet #306(A:502:O6K )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.093 / q_NPA : -0.050

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	1	0.808	0.892	38.047	-0.090	-0.090	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.092	0.061	34.639	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.021	-0.001	28.633	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.922	0.947	26.464	-0.142	-0.142	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.935	0.988	20.841	-0.307	-0.307	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.006	0.009	25.001	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.001	-0.004	22.623	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.012	-0.008	23.610	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	0.002	24.728	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.007	-0.029	22.284	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.014	0.024	23.586	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.909	0.964	25.251	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.034	18.849	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.897	20.758	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.067	-0.019	21.779	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.029	-0.015	20.247	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.057	-0.003	14.443	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.003	16.240	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.014	0.006	14.549	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.019	12.253	0.061	0.061	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.012	-0.007	12.207	-0.108	-0.108	0.000	0.000	0.000	0.000
22	A	22	CYS	-1	-0.769	-0.798	11.175	-0.905	-0.905	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.027	-0.016	12.152	-0.163	-0.163	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.020	-0.010	11.701	0.123	0.123	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.015	0.017	7.299	0.034	0.034	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.015	0.006	10.010	0.257	0.257	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.032	-0.012	6.214	-0.186	-0.186	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.027	-0.013	9.829	0.150	0.150	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	-0.001	11.150	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	0.005	13.894	0.066	0.066	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.054	-0.026	16.540	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.022	0.017	19.379	0.031	0.031	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.815	-0.916	22.187	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.891	-0.937	24.371	-0.169	-0.169	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.065	-0.034	18.247	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.016	0.006	15.312	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.028	13.924	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	0.000	9.826	0.048	0.048	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.067	0.031	5.497	0.137	0.137	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.838	0.901	6.432	0.255	0.255	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.020	0.020	2.700	-4.906	-2.253	2.225	-1.140	-3.738	-0.006
42	A	42	VAL	0	0.000	0.000	4.434	-0.667	-0.559	-0.001	-0.019	-0.087	0.000
43	A	43	ILE	0	-0.049	-0.029	7.400	0.162	0.162	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.057	-0.018	4.595	0.380	0.501	-0.001	-0.005	-0.115	0.000
45	A	45	THR	0	-0.024	-0.018	7.467	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.017	-0.003	10.058	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.870	-0.938	4.976	-4.102	-3.908	-0.001	-0.004	-0.189	0.000
48	A	48	ASP	-1	-0.939	-0.965	6.724	-1.210	-1.210	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.073	-0.020	2.056	-1.051	-0.705	3.666	-1.043	-2.968	0.003
50	A	50	LEU	0	0.024	-0.005	5.782	-0.489	-0.489	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.056	-0.047	7.764	0.207	0.207	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.031	5.646	0.147	0.147	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.043	0.030	8.900	0.119	0.119	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.028	3.431	-0.467	-0.155	0.004	-0.062	-0.254	0.000
55	A	55	GLU	-1	-0.911	-0.955	10.248	-0.327	-0.327	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.901	-0.956	13.964	-0.500	-0.500	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.045	8.998	0.031	0.031	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.002	-0.001	12.696	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.032	-0.017	14.045	0.045	0.045	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.889	0.950	15.813	0.650	0.650	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.777	0.856	13.043	0.949	0.949	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.019	-0.024	16.878	0.078	0.078	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.001	0.006	18.702	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.023	0.009	19.719	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.039	-0.027	16.706	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.043	0.022	12.353	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	0.009	16.651	0.076	0.076	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.039	0.031	16.598	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.010	-0.003	18.313	0.085	0.085	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.044	19.380	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.012	-0.005	21.718	0.025	0.025	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.045	-0.027	22.738	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.017	0.001	24.393	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	0.006	22.458	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.002	0.001	21.084	0.027	0.027	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.961	0.982	22.146	0.200	0.200	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.034	0.023	18.346	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.085	-0.055	21.588	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.016	21.470	0.025	0.025	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.881	0.942	16.087	0.451	0.451	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.046	-0.010	16.390	0.038	0.038	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.026	0.021	11.426	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.033	-0.016	13.106	0.063	0.063	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.002	0.003	12.526	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.050	-0.024	6.997	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.025	0.023	7.900	-0.184	-0.184	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.003	10.290	0.024	0.024	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.947	0.978	12.193	0.213	0.213	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.023	-0.021	14.069	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.932	0.981	17.345	0.221	0.221	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.005	20.288	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.943	-0.986	22.957	-0.195	-0.195	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.011	0.003	25.797	0.023	0.023	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.049	0.006	25.567	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.032	-0.027	22.951	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	0.003	26.102	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.915	0.956	26.323	0.101	0.101	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.017	0.014	24.673	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.037	-0.001	24.228	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.981	0.980	26.390	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.000	0.005	21.956	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.874	0.938	23.209	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.016	0.002	18.236	0.015	0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.009	-0.010	19.565	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.837	0.909	13.843	-0.356	-0.356	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.020	-0.006	17.066	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.063	0.028	18.763	0.039	0.039	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	0.005	18.534	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.012	0.005	20.204	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.004	0.013	21.357	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.048	-0.043	20.626	0.046	0.046	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.012	0.014	14.586	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.014	0.004	19.685	0.026	0.026	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.030	0.025	13.813	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.009	16.548	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.048	0.035	13.952	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.050	-0.004	13.622	-0.054	-0.054	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.014	-0.003	11.070	0.061	0.061	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.045	-0.030	13.301	0.066	0.066	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.023	14.513	0.022	0.022	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.039	-0.026	16.392	0.043	0.043	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	-0.034	17.515	0.022	0.022	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.044	-0.003	16.881	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.012	-0.010	18.554	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.003	-0.002	18.475	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.027	-0.006	13.103	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.017	0.009	19.022	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.011	0.002	15.874	0.053	0.053	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.056	0.030	17.788	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.007	0.027	13.382	0.124	0.124	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.700	0.825	13.934	-0.606	-0.606	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.020	0.014	16.783	0.023	0.023	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.004	0.017	12.263	0.017	0.017	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.008	-0.011	13.289	0.093	0.093	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.015	-0.007	10.013	0.136	0.136	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.020	0.000	11.098	-0.233	-0.233	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.915	0.959	10.652	-0.416	-0.416	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.026	10.626	-0.144	-0.144	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.055	-0.040	10.642	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.021	0.014	7.800	-0.273	-0.273	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.041	8.014	0.201	0.201	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.025	0.001	7.068	0.332	0.332	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.003	0.003	7.709	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.039	0.023	8.215	0.050	0.050	0.000	0.000	0.000	0.000
145	A	145	CYS	-1	-0.513	0.534	3.995	0.418	0.884	0.003	-0.111	-0.357	0.000
146	A	146	GLY	0	0.046	0.009	6.942	-0.116	-0.116	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.065	-0.045	9.675	0.046	0.046	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.010	-0.016	11.312	0.092	0.092	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.033	-0.020	13.943	0.036	0.036	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.013	-0.034	15.936	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.007	-0.013	19.416	0.021	0.021	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.018	22.973	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.915	-0.956	26.173	0.097	0.097	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.009	0.000	29.293	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.891	-0.969	30.824	0.028	0.028	0.000	0.000	0.000	0.000
156	A	156	CYS	-1	-0.884	-0.936	27.328	0.039	0.039	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.021	-0.018	21.559	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.023	0.008	22.362	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.023	0.012	17.046	0.030	0.030	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.006	16.533	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.017	8.920	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.015	0.033	8.576	-0.165	-0.165	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.001	-0.017	5.936	-0.595	-0.595	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.026	-0.013	2.655	-1.755	-1.077	0.172	-0.156	-0.695	0.001
165	A	165	MET	0	0.034	0.012	2.028	-11.250	-6.176	7.875	-5.422	-7.527	-0.012
166	A	166	GLU	-1	-0.839	-0.916	1.880	-12.176	-13.365	8.345	-1.872	-5.284	0.015
167	A	167	LEU	0	-0.002	-0.002	2.097	-8.312	-6.250	3.955	-2.701	-3.317	-0.032
168	A	168	PRO	0	0.042	0.003	2.210	-3.758	-2.419	4.219	-2.270	-3.288	-0.007
169	A	169	THR	0	-0.057	-0.025	2.949	0.630	-0.682	0.102	1.990	-0.780	-0.003
170	A	170	GLY	0	0.015	0.026	3.409	-0.278	-0.021	0.003	-0.056	-0.203	0.000
171	A	171	VAL	0	-0.081	-0.026	4.862	0.110	0.161	-0.001	-0.005	-0.045	0.000
172	A	172	HIS	0	-0.015	-0.006	5.902	0.337	0.337	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.039	0.013	6.600	-0.743	-0.743	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.022	-0.005	6.374	0.549	0.549	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.043	-0.024	7.297	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.837	9.817	0.202	0.202	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.008	-0.001	12.146	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.907	-0.935	14.368	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.005	-0.002	10.799	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.032	-0.021	10.668	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.051	0.005	4.157	-0.210	-0.043	0.000	-0.023	-0.144	0.000
182	A	182	TYR	0	-0.073	-0.031	10.077	-0.156	-0.156	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.076	0.026	10.652	0.201	0.201	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.084	-0.027	11.259	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.002	-0.003	6.429	0.069	0.069	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.036	-0.022	5.871	-0.289	-0.289	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.707	-0.796	2.160	-1.292	-0.463	2.578	-1.276	-2.131	0.008
188	A	188	ARG	1	0.958	0.981	2.678	-0.815	-1.763	1.671	1.056	-1.779	-0.009
189	A	189	GLN	0	0.069	0.041	2.621	-6.165	-2.998	1.420	-1.297	-3.290	-0.019
190	A	190	THR	0	-0.023	-0.025	4.692	0.029	0.153	-0.001	-0.024	-0.099	0.000
191	A	191	ALA	0	0.005	-0.002	6.810	0.636	0.636	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.028	-0.002	4.485	-0.232	-0.101	-0.001	-0.003	-0.127	0.000
193	A	193	ALA	0	0.047	0.011	6.344	0.458	0.458	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.015	-0.005	8.088	-0.125	-0.125	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.004	0.010	10.242	-0.080	-0.080	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.008	-0.012	13.294	0.052	0.052	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.779	-0.876	14.312	0.605	0.605	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.054	-0.065	16.256	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.037	-0.022	19.305	0.033	0.033	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.013	0.008	20.039	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.002	-0.033	23.489	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.003	27.040	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.026	-0.005	24.154	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.022	0.027	25.262	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.006	27.588	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.013	29.461	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.023	-0.011	27.945	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.000	30.022	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.027	32.739	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.020	31.916	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.010	0.002	32.854	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.002	0.017	34.560	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.016	0.004	36.652	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.085	-0.057	35.255	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.034	-0.006	37.858	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.855	-0.938	34.625	0.122	0.122	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.917	0.929	37.451	-0.090	-0.090	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.075	-0.042	33.042	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.025	0.013	35.166	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.002	37.383	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.021	-0.017	39.250	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.971	0.985	42.364	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.061	-0.024	42.087	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	0.033	41.942	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.027	-0.004	37.634	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.021	-0.003	40.916	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.059	0.020	35.246	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	-0.009	36.235	0.013	0.013	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.906	36.641	0.129	0.129	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.051	-0.028	30.815	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.023	0.013	31.919	0.017	0.017	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.029	0.015	31.824	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.066	-0.029	31.914	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.030	0.009	28.793	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.031	0.018	27.449	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.971	26.769	-0.165	-0.165	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.035	-0.030	25.893	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.015	19.147	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.007	-0.007	22.388	0.020	0.020	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.833	-0.861	22.577	0.344	0.344	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.020	0.004	25.589	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.024	29.084	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.048	0.020	31.329	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.029	-0.010	33.967	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.912	33.104	0.142	0.142	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.028	-0.016	28.766	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.059	-0.035	33.426	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.824	-0.914	36.715	0.112	0.112	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.031	31.323	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.018	32.310	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.034	35.991	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.024	37.650	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.017	33.872	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.022	-0.047	38.437	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.044	-0.016	40.633	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.049	-0.023	39.166	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.052	-0.035	39.133	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.014	42.451	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	0.013	40.035	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.060	40.965	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.029	36.107	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.029	-0.032	37.780	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.909	-0.952	39.554	0.108	0.108	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.075	0.053	34.976	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.081	-0.045	34.773	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.020	0.000	35.476	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.029	0.020	36.175	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.018	-0.001	29.101	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.887	0.936	32.265	-0.132	-0.132	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.887	-0.937	33.686	0.126	0.126	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.027	-0.017	31.024	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.021	27.425	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.074	-0.033	30.270	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.055	-0.035	33.062	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.027	0.033	30.268	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.006	0.000	27.739	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.053	-0.030	32.246	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	-0.003	31.844	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.914	0.982	32.885	-0.117	-0.117	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.008	-0.001	29.912	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.013	30.289	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.006	0.009	29.707	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.024	-0.003	29.225	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.008	24.654	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.036	0.001	25.985	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.071	-0.027	20.557	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.011	-0.008	24.958	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.794	-0.860	22.616	0.289	0.289	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.771	-0.858	20.408	0.368	0.368	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.894	17.170	0.526	0.526	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.007	22.048	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.023	0.021	25.393	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.027	-0.015	27.587	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.028	0.023	28.413	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.739	-0.831	25.998	0.225	0.225	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	0.000	29.575	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.010	0.014	32.185	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.893	0.943	26.660	-0.173	-0.173	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.024	-0.020	29.045	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.093	-0.058	33.494	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.034	-0.010	36.505	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.050	-0.006	36.395	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.029	-0.017	33.861	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.049	-0.026	33.911	0.004	0.004	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.934	-0.959	30.322	0.058	0.058	0.000	0.000	0.000	0.000
308	A	502	O6K	0	-0.283	0.122	3.995	1.376	2.105	0.003	-0.243	-0.489	0.000
309	A	602	HOH	0	-0.001	-0.029	21.058	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	616	HOH	0	-0.016	-0.012	13.338	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	624	HOH	0	-0.058	-0.048	25.209	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	625	HOH	0	-0.008	-0.033	15.948	0.030	0.030	0.000	0.000	0.000	0.000
313	A	626	HOH	0	-0.029	-0.024	20.097	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	627	HOH	0	-0.004	-0.015	15.496	0.000	0.000	0.000	0.000	0.000	0.000
315	A	628	HOH	0	-0.030	-0.032	16.802	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	629	HOH	0	-0.022	-0.018	11.022	0.048	0.048	0.000	0.000	0.000	0.000
317	A	630	HOH	0	0.004	0.011	21.839	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	631	HOH	0	-0.001	-0.003	13.024	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	634	HOH	0	-0.010	-0.016	25.070	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	635	HOH	0	-0.019	-0.025	10.016	0.086	0.086	0.000	0.000	0.000	0.000
321	A	638	HOH	0	-0.042	-0.040	15.204	0.040	0.040	0.000	0.000	0.000	0.000
322	A	639	HOH	0	-0.008	-0.006	41.221	0.000	0.000	0.000	0.000	0.000	0.000
323	A	640	HOH	0	-0.002	-0.007	20.686	0.007	0.007	0.000	0.000	0.000	0.000
324	A	646	HOH	0	-0.018	-0.035	25.631	0.005	0.005	0.000	0.000	0.000	0.000
325	A	649	HOH	0	0.042	0.012	6.642	0.118	0.118	0.000	0.000	0.000	0.000
326	A	650	HOH	0	-0.027	-0.019	25.195	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	651	HOH	0	-0.016	-0.009	13.123	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	652	HOH	0	0.007	0.006	11.870	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	654	HOH	0	-0.012	-0.022	4.480	-0.453	-0.392	0.000	-0.011	-0.050	0.000
330	A	655	HOH	0	-0.042	-0.039	24.061	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	660	HOH	0	0.001	-0.003	8.279	-0.049	-0.049	0.000	0.000	0.000	0.000
332	A	661	HOH	0	0.006	0.000	23.461	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	663	HOH	0	-0.054	-0.041	19.345	0.013	0.013	0.000	0.000	0.000	0.000
334	A	668	HOH	0	-0.021	-0.017	18.662	0.001	0.001	0.000	0.000	0.000	0.000
335	A	669	HOH	0	-0.005	-0.037	6.598	0.027	0.027	0.000	0.000	0.000	0.000
336	A	674	HOH	0	0.007	0.003	16.985	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	677	HOH	0	0.002	-0.001	9.989	0.010	0.010	0.000	0.000	0.000	0.000
338	A	679	HOH	0	-0.002	-0.003	26.778	0.001	0.001	0.000	0.000	0.000	0.000
339	A	680	HOH	0	-0.033	-0.030	21.097	0.006	0.006	0.000	0.000	0.000	0.000
340	A	681	HOH	0	-0.013	-0.009	28.074	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	683	HOH	0	0.034	0.020	22.462	0.005	0.005	0.000	0.000	0.000	0.000
342	A	685	HOH	0	0.034	0.020	17.128	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	686	HOH	0	-0.017	-0.008	21.561	0.008	0.008	0.000	0.000	0.000	0.000
344	A	690	HOH	0	0.000	0.010	16.319	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	694	HOH	0	0.012	0.006	27.736	0.003	0.003	0.000	0.000	0.000	0.000
346	A	696	HOH	0	0.036	0.018	28.835	0.000	0.000	0.000	0.000	0.000	0.000
347	A	705	HOH	0	0.006	0.000	25.692	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	707	HOH	0	-0.001	-0.001	22.121	0.011	0.011	0.000	0.000	0.000	0.000
349	A	709	HOH	0	-0.010	-0.012	23.194	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	711	HOH	0	0.023	0.005	14.479	0.010	0.010	0.000	0.000	0.000	0.000
351	A	721	HOH	0	0.046	0.027	24.504	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #306(A:502:O6K )