FMO DATABASE

FMODB ID: KR5Z3

Calculation Name: 5R82-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 6-(ethylamino)pyridine-3-carbonitrile

ligand 3-letter code: RZS

PDB ID: 5R82

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	355
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4492570.045532
FMO2-HF: Nuclear repulsion	4367161.023261
FMO2-HF: Total energy	-125409.02227
FMO2-MP2: Total energy	-125761.593724

3D Structure

Snapshot

Ligand structure

RZS

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.
-43.006	-39.217	48.868	-15.580	-37.075	0.007

Interactive mode: IFIE and PIEDA for fragment #355(A:1001:RZS )

Summations of interaction energy for fragment #355(A:1001:RZS )

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.
-43.006	-39.217	48.868	-15.58	-37.075	-0.007

Interaction energy analysis for fragmet #355(A:1001:RZS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.024

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	0.008	0.001	40.722	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.042	-0.015	37.968	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.001	-0.012	31.162	0.009	0.009	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.955	30.751	0.002	0.002	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.944	0.982	23.907	-0.102	-0.102	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	-0.003	27.267	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.009	0.014	23.305	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.018	-0.027	23.401	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.002	24.988	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.040	22.460	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.034	23.638	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.919	0.946	25.320	-0.171	-0.171	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.026	18.832	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.822	-0.883	20.731	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.082	-0.028	21.756	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.031	-0.017	20.116	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.058	0.013	14.495	0.071	0.071	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.002	15.977	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.043	0.020	14.264	-0.093	-0.093	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.029	-0.025	11.817	0.106	0.106	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.003	11.817	-0.169	-0.169	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.031	-0.003	11.330	0.242	0.242	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.023	-0.014	11.757	-0.170	-0.170	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.008	-0.006	9.326	0.113	0.113	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	0.011	6.453	-0.207	-0.207	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.012	-0.004	9.192	0.489	0.489	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.043	-0.017	5.727	-0.463	-0.463	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.050	-0.025	9.513	0.241	0.241	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.030	0.009	10.912	0.166	0.166	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	0.000	13.583	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.016	16.314	0.039	0.039	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.006	18.895	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.747	-0.845	21.708	0.325	0.325	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.879	-0.917	24.153	0.248	0.248	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.016	-0.006	17.927	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.005	15.188	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.004	0.008	13.426	0.079	0.079	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	-0.003	9.995	-0.224	-0.224	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.032	0.021	5.218	0.174	0.261	0.000	-0.002	-0.085	0.000
40	A	40	ARG	1	0.835	0.904	6.570	-4.877	-4.877	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.015	-0.011	2.542	-13.058	-10.931	5.619	-1.847	-5.899	-0.006
42	A	42	VAL	0	-0.008	0.000	5.457	-1.538	-1.538	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.049	-0.037	7.488	-0.185	-0.185	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.086	-0.023	5.985	0.313	0.313	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	0.015	6.702	-0.677	-0.677	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.039	-0.014	2.668	-0.833	-0.112	0.442	-0.329	-0.833	0.001
47	A	47	GLU	-1	-0.962	-0.969	3.219	-1.320	-0.492	0.076	-0.322	-0.581	-0.005
48	A	48	ASP	-1	-0.787	-0.903	6.086	-0.161	-0.161	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.045	-0.009	2.310	-4.663	-1.787	6.544	-2.028	-7.393	0.014
50	A	50	LEU	0	0.035	0.032	4.602	0.798	1.044	0.000	-0.006	-0.240	0.000
51	A	51	ASN	0	-0.061	-0.043	6.299	0.297	0.297	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.020	0.051	6.359	-0.154	-0.154	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.006	0.003	9.577	0.303	0.303	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.044	-0.020	5.098	-0.662	-0.551	0.000	-0.003	-0.108	0.000
55	A	55	GLU	-1	-0.852	-0.926	11.507	0.698	0.698	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.895	-0.938	15.074	0.348	0.348	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.065	-0.045	10.318	-0.098	-0.098	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.016	13.518	-0.134	-0.134	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.026	0.029	15.546	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.863	0.934	16.898	-0.189	-0.189	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.953	13.076	0.178	0.178	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.050	0.012	17.601	0.065	0.065	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.055	0.032	19.113	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.041	0.049	19.976	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.016	17.029	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.031	0.016	12.756	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.001	16.182	0.059	0.059	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.043	0.020	16.068	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.046	-0.020	17.946	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.030	19.008	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.010	0.006	21.514	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.019	0.006	22.183	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.053	-0.015	24.328	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.008	-0.002	20.065	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.008	20.911	0.025	0.025	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.922	0.984	22.490	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.014	0.008	18.976	0.033	0.033	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.059	-0.030	22.175	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.006	0.004	22.366	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.056	-0.008	16.863	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.027	-0.003	17.136	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.025	11.700	0.178	0.178	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.010	0.011	12.909	-0.213	-0.213	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.011	11.460	0.162	0.162	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.012	0.004	6.112	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.011	7.322	0.694	0.694	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.012	9.882	-0.249	-0.249	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.884	0.941	12.424	-0.877	-0.877	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.010	14.539	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.971	0.998	18.003	-0.285	-0.285	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.003	20.683	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.810	-0.880	23.368	0.084	0.084	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.019	-0.017	25.920	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.047	0.010	25.556	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.002	-0.008	22.740	-0.066	-0.066	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.028	0.015	25.726	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.909	0.954	25.983	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.001	0.003	24.309	0.020	0.020	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.043	-0.002	23.992	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.894	0.924	26.099	-0.170	-0.170	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.033	-0.026	21.365	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.931	0.956	22.869	-0.376	-0.376	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.018	17.933	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.010	18.784	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.901	12.896	-1.499	-1.499	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.060	-0.033	16.626	-0.103	-0.103	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.017	18.078	0.079	0.079	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	0.006	18.743	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.004	-0.014	19.761	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.047	-0.021	20.561	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.031	-0.031	20.013	0.055	0.055	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.008	-0.001	14.397	0.039	0.039	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.012	-0.005	19.705	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.009	14.459	0.093	0.093	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.020	16.835	-0.085	-0.085	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.050	0.039	14.411	0.033	0.033	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.029	0.013	13.700	0.021	0.021	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.035	0.027	11.444	-0.165	-0.165	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.022	-0.009	13.057	0.053	0.053	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.012	14.308	0.083	0.083	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.056	-0.016	16.126	0.106	0.106	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.016	-0.025	17.318	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.085	-0.044	17.041	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.006	18.899	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.006	19.046	0.026	0.026	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	0.002	14.684	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.040	0.036	19.952	0.047	0.047	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.006	0.020	16.645	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.015	-0.003	18.546	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.029	13.001	0.046	0.046	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.831	16.233	-0.419	-0.419	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.009	17.488	0.114	0.114	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.058	-0.004	16.090	0.108	0.108	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.013	-0.021	13.231	0.130	0.130	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.028	-0.021	11.589	0.261	0.261	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.014	11.648	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.898	0.942	13.224	-0.244	-0.244	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.015	13.872	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.066	-0.046	14.798	-0.153	-0.153	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.001	-0.011	9.633	0.162	0.162	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.056	0.042	10.529	-0.203	-0.203	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.055	0.018	5.755	-0.299	-0.299	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.032	0.012	7.356	0.462	0.462	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.026	-0.024	9.011	0.419	0.419	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.056	-0.008	3.383	0.625	0.902	0.008	-0.032	-0.253	0.000
146	A	146	GLY	0	0.056	0.009	7.070	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.021	9.697	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.027	-0.025	11.393	0.337	0.337	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.014	13.899	-0.153	-0.153	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.034	15.841	0.067	0.067	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.027	0.005	19.200	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.037	-0.014	22.709	0.017	0.017	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.934	-0.953	25.872	0.232	0.232	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.042	0.022	29.045	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.868	-0.930	30.166	0.185	0.185	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.068	-0.028	25.785	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	-0.007	21.306	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.004	21.916	0.028	0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.039	0.007	16.677	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.008	0.001	16.216	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.044	0.003	8.982	0.280	0.280	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.046	8.578	-0.256	-0.256	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.019	7.540	1.583	1.583	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.025	-0.004	2.543	0.362	1.037	1.476	-0.589	-1.562	0.009
165	A	165	MET	0	0.006	-0.005	2.414	-6.160	-4.950	5.883	-1.896	-5.196	0.002
166	A	166	GLU	-1	-0.882	-0.921	4.417	-1.451	-1.079	0.010	-0.081	-0.301	0.000
167	A	167	LEU	0	0.006	0.008	6.157	-0.559	-0.559	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.053	0.014	7.467	-0.245	-0.245	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.003	9.537	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.014	0.015	11.091	0.068	0.068	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.022	0.006	11.553	0.080	0.080	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.023	9.042	0.150	0.150	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.017	6.352	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.001	6.194	0.929	0.929	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.005	6.639	-0.186	-0.186	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.730	-0.851	9.228	1.237	1.237	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.004	-0.012	11.573	0.282	0.282	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.982	-0.976	13.869	0.892	0.892	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	-0.004	9.998	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.012	0.001	9.608	0.654	0.654	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	0.000	3.203	-1.459	-0.629	0.109	-0.285	-0.655	0.004
182	A	182	TYR	0	-0.069	-0.028	9.271	-0.709	-0.709	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.003	10.616	0.203	0.203	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.039	-0.022	11.860	0.184	0.184	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	0.002	7.057	-0.100	-0.100	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.004	-0.002	6.022	0.225	0.225	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.680	-0.812	2.631	5.372	5.624	4.809	-1.801	-3.260	0.016
188	A	188	ARG	1	0.842	0.900	3.127	-3.540	-4.412	0.083	2.441	-1.653	-0.002
189	A	189	GLN	0	0.043	0.051	1.653	-10.321	-17.689	22.238	-7.850	-7.020	-0.037
190	A	190	THR	0	-0.032	-0.032	3.862	-1.945	-1.531	0.052	-0.043	-0.422	0.002
191	A	191	ALA	0	-0.012	-0.005	6.499	-0.128	-0.128	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.025	0.009	4.687	0.532	0.622	0.000	-0.001	-0.089	0.000
193	A	193	ALA	0	0.002	0.010	9.273	-0.153	-0.153	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.014	12.464	0.160	0.160	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.004	13.907	-0.095	-0.095	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.015	-0.003	17.472	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.819	-0.895	18.730	0.377	0.377	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.037	-0.046	20.444	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.010	0.005	22.916	0.015	0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.004	21.538	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.028	25.824	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.006	27.948	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.012	-0.017	24.548	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.012	0.011	28.727	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.012	30.729	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.022	31.066	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.006	0.000	30.861	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.009	32.900	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.043	-0.056	36.105	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.017	34.372	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.015	-0.004	36.432	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.029	-0.006	38.083	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.013	38.736	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.034	38.115	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.018	-0.003	41.432	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.883	-0.943	39.617	0.022	0.022	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.971	0.972	41.246	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.013	39.421	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.010	39.459	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.032	42.492	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.037	0.014	44.147	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.896	0.954	46.295	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.023	-0.005	45.436	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.075	0.014	44.990	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.019	-0.017	40.738	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.019	0.023	42.717	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.079	0.032	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.016	38.129	0.012	0.012	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.875	39.248	0.105	0.105	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.032	0.011	33.663	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.042	0.002	34.287	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.032	0.008	34.870	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.006	36.083	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.005	31.854	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.028	0.016	31.081	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.898	0.960	31.002	-0.079	-0.079	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.067	-0.063	31.477	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.008	0.008	25.927	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.005	-0.017	26.886	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.888	-0.908	24.634	0.379	0.379	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.003	0.012	27.769	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.034	-0.014	30.238	0.017	0.017	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.038	0.006	31.217	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.019	-0.019	33.893	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.831	-0.903	32.148	0.276	0.276	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.034	-0.020	28.071	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.036	-0.024	32.918	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.827	-0.910	36.000	0.189	0.189	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.031	30.344	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.020	33.363	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.033	36.079	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.023	37.165	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.003	0.008	34.552	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.053	-0.026	39.074	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.016	41.632	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.012	40.009	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.036	-0.028	41.447	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.017	44.316	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.009	42.617	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.047	0.041	42.734	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.028	37.644	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.017	-0.021	39.908	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.762	-0.822	41.733	0.087	0.087	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.006	0.021	38.017	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.033	37.723	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.012	0.010	38.808	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.008	0.003	40.943	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.026	0.014	33.219	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.845	0.909	37.294	-0.095	-0.095	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.915	-0.966	38.852	0.057	0.057	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.042	-0.018	36.711	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.045	-0.017	32.655	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.032	-0.028	36.277	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.045	-0.016	39.218	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.021	36.969	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.044	-0.016	35.485	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.064	-0.043	38.798	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.012	0.002	39.287	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.878	0.969	40.218	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.015	-0.015	36.479	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.021	0.020	35.727	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.015	-0.004	34.324	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.005	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	-0.016	30.350	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.014	-0.017	32.706	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.028	-0.012	27.379	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.018	30.941	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.830	-0.897	27.249	0.076	0.076	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.720	-0.833	24.134	0.246	0.246	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.816	-0.902	20.140	0.308	0.308	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.031	-0.014	24.350	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.028	0.026	25.120	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.038	-0.008	27.757	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.019	28.426	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.766	-0.852	26.145	0.249	0.249	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	-0.001	29.508	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.038	0.019	32.689	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.923	0.962	27.350	-0.246	-0.246	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.012	-0.006	30.767	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.045	33.644	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.076	-0.026	36.373	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.003	0.012	36.110	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.053	-0.035	33.233	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.945	-0.964	32.874	0.138	0.138	0.000	0.000	0.000	0.000
305	A	1107	HOH	0	-0.046	-0.074	46.923	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1113	HOH	0	-0.058	-0.066	41.256	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	1116	HOH	0	-0.011	-0.035	27.442	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	1121	HOH	0	0.009	-0.015	21.015	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	1122	HOH	0	-0.045	-0.043	29.303	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	1125	HOH	0	-0.001	0.028	36.823	0.004	0.004	0.000	0.000	0.000	0.000
311	A	1127	HOH	0	-0.030	-0.027	24.197	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	1148	HOH	0	-0.065	-0.063	28.487	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	1150	HOH	0	-0.013	-0.041	23.872	0.009	0.009	0.000	0.000	0.000	0.000
314	A	1157	HOH	0	-0.020	-0.016	36.778	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	1159	HOH	0	-0.031	-0.042	18.394	0.023	0.023	0.000	0.000	0.000	0.000
316	A	1161	HOH	0	-0.001	-0.022	15.685	0.054	0.054	0.000	0.000	0.000	0.000
317	A	1168	HOH	0	-0.045	-0.038	12.698	0.057	0.057	0.000	0.000	0.000	0.000
318	A	1172	HOH	0	-0.027	-0.030	17.396	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	1178	HOH	0	-0.065	-0.052	17.397	-0.033	-0.033	0.000	0.000	0.000	0.000
320	A	1179	HOH	0	-0.027	-0.026	11.792	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	1182	HOH	0	-0.022	-0.013	22.515	0.003	0.003	0.000	0.000	0.000	0.000
322	A	1184	HOH	0	-0.049	-0.040	45.280	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1189	HOH	0	-0.026	-0.036	3.873	-1.117	-0.839	0.016	-0.139	-0.154	0.000
324	A	1208	HOH	0	-0.040	-0.037	25.115	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	1216	HOH	0	-0.003	-0.015	44.622	0.001	0.001	0.000	0.000	0.000	0.000
326	A	1218	HOH	0	-0.057	-0.041	26.829	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	1222	HOH	0	0.029	0.023	42.871	0.001	0.001	0.000	0.000	0.000	0.000
328	A	1223	HOH	0	-0.023	-0.017	29.308	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	1229	HOH	0	-0.005	-0.020	28.457	0.004	0.004	0.000	0.000	0.000	0.000
330	A	1239	HOH	0	-0.006	-0.009	9.549	0.174	0.174	0.000	0.000	0.000	0.000
331	A	1243	HOH	0	-0.004	-0.008	19.927	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	1246	HOH	0	0.004	-0.005	9.262	0.079	0.079	0.000	0.000	0.000	0.000
333	A	1250	HOH	0	-0.011	-0.019	2.717	-2.182	-1.582	1.503	-0.765	-1.338	-0.005
334	A	1254	HOH	0	-0.033	-0.018	21.671	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	1256	HOH	0	-0.020	-0.015	25.363	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	1257	HOH	0	-0.027	-0.018	50.487	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1259	HOH	0	0.015	0.012	39.246	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1264	HOH	0	0.047	0.029	17.503	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1268	HOH	0	-0.005	-0.005	46.013	0.002	0.002	0.000	0.000	0.000	0.000
340	A	1269	HOH	0	-0.004	-0.010	43.048	0.002	0.002	0.000	0.000	0.000	0.000
341	A	1275	HOH	0	0.015	0.019	8.349	0.058	0.058	0.000	0.000	0.000	0.000
342	A	1277	HOH	0	-0.029	-0.017	5.160	-0.638	-0.603	0.000	-0.002	-0.033	0.000
343	A	1283	HOH	0	0.012	0.010	28.496	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	1286	HOH	0	0.020	0.017	11.003	0.039	0.039	0.000	0.000	0.000	0.000
345	A	1292	HOH	0	-0.023	-0.031	23.592	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	1297	HOH	0	0.056	0.043	21.480	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	1305	HOH	0	0.028	0.017	41.648	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	1308	HOH	0	0.034	0.020	42.716	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1312	HOH	0	0.025	0.016	27.972	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	1325	HOH	0	0.022	0.013	41.766	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	1327	HOH	0	-0.005	-0.002	36.947	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	1339	HOH	0	-0.059	-0.032	28.895	0.001	0.001	0.000	0.000	0.000	0.000
353	A	1415	HOH	0	0.025	0.023	25.728	0.007	0.007	0.000	0.000	0.000	0.000
354	A	1428	HOH	0	0.010	0.004	26.526	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #355(A:1001:RZS )