FMO DATABASE

FMODB ID: 8JVRY

Calculation Name: 5RF1-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 4-bromobenzene-1-sulfonamide

ligand 3-letter code: T5G

PDB ID: 5RF1

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-05

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:

Apendix: None

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	350
LigandResidueName	T5G
LigandFragmentNumber	350
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4512758.81942
FMO2-HF: Nuclear repulsion	4384796.22022
FMO2-HF: Total energy	-127962.5992
FMO2-MP2: Total energy	-128314.695147

3D Structure

Snapshot

Ligand structure

T5G

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.
-51.965	-42.387	36.839	-12.700	-33.713	0.042

Interactive mode: IFIE and PIEDA for fragment #350(A:404:T5G )

Summations of interaction energy for fragment #350(A:404:T5G )

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.
-51.965	-42.387	36.839	-12.7	-33.713	-0.042

Interaction energy analysis for fragmet #350(A:404:T5G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.027

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	0.002	0.003	39.819	0.007	0.007	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.022	36.667	-0.007	-0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.001	-0.012	29.924	0.000	0.000	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.944	0.961	29.122	0.341	0.341	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.902	0.963	22.150	0.568	0.568	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.002	26.684	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.026	23.978	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.011	25.226	0.046	0.046	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.002	26.640	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.019	24.343	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.030	25.435	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.872	0.932	27.392	0.321	0.321	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.034	20.757	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.786	-0.872	22.742	-0.497	-0.497	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.045	-0.005	24.189	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.016	22.220	0.042	0.042	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.032	0.033	16.748	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.002	18.648	0.048	0.048	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.012	-0.016	17.454	-0.106	-0.106	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	0.000	14.548	0.081	0.081	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	-0.003	14.965	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.042	0.000	13.581	0.090	0.090	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	-0.001	14.329	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.010	12.978	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.006	9.341	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.022	0.012	12.188	0.110	0.110	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.044	-0.013	8.655	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.055	-0.030	12.538	0.249	0.249	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.006	13.398	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.006	15.980	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.011	18.390	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	0.003	21.208	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.782	-0.875	23.946	-0.269	-0.269	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.849	-0.896	26.251	-0.232	-0.232	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.015	0.015	20.113	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.007	17.458	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.047	-0.035	15.756	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.003	11.992	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.025	7.215	0.078	0.078	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.852	0.906	7.996	0.248	0.248	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.038	-0.043	3.593	-0.658	0.143	0.176	-0.241	-0.736	-0.003
42	A	42	VAL	0	0.021	0.006	6.831	-0.059	-0.038	0.000	0.000	-0.020	0.000
43	A	43	ILE	0	-0.063	-0.037	9.844	0.027	0.027	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.077	-0.029	6.831	0.069	0.103	0.000	0.000	-0.034	0.000
45	A	45	THR	0	0.017	-0.014	9.228	-0.165	-0.165	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.009	-0.031	6.548	0.107	0.107	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.928	-0.965	7.373	1.328	1.328	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.746	-0.850	9.581	0.508	0.508	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.053	-0.024	2.862	0.662	-1.460	5.155	-0.584	-2.448	-0.001
50	A	50	LEU	0	0.019	0.037	5.944	0.627	0.742	0.000	-0.004	-0.111	0.000
51	A	51	ASN	0	-0.087	-0.046	7.962	0.269	0.269	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.037	6.264	-0.229	-0.187	0.000	-0.001	-0.041	0.000
53	A	53	ASN	0	0.000	-0.012	9.568	-0.068	-0.068	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.014	-0.038	5.153	-0.228	-0.129	0.000	-0.006	-0.093	0.000
55	A	55	GLU	-1	-0.821	-0.904	11.988	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.870	-0.920	15.480	0.199	0.199	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.046	10.929	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.013	14.646	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.001	0.016	16.187	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.855	0.936	17.901	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.949	14.021	0.083	0.083	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	0.011	19.068	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.027	0.016	20.842	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.039	0.021	21.978	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.023	-0.011	19.017	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.003	0.005	14.461	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.009	0.000	18.772	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.015	0.019	19.086	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.008	20.846	0.069	0.069	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.035	21.880	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.003	0.004	24.486	0.033	0.033	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.023	-0.018	25.294	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.002	0.001	27.221	0.028	0.028	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.016	0.019	23.384	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.027	0.012	23.550	0.019	0.019	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.905	0.953	24.914	0.166	0.166	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.020	21.070	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.068	-0.047	24.236	0.022	0.022	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.011	23.988	0.019	0.019	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.018	17.814	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	0.012	18.788	0.024	0.024	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.013	0.018	12.956	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.038	0.032	15.125	0.028	0.028	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.045	-0.023	13.377	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.035	-0.012	8.098	0.056	0.056	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.009	9.419	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.015	12.050	0.080	0.080	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.950	14.292	0.248	0.248	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.013	16.569	0.044	0.044	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.832	0.913	19.771	0.192	0.192	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	-0.004	22.736	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.872	-0.937	25.340	-0.194	-0.194	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.049	-0.024	28.034	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	0.000	27.638	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.006	-0.017	24.977	0.025	0.025	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.013	0.001	27.910	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.880	0.938	28.309	0.346	0.346	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.011	0.015	26.662	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.053	-0.011	26.273	0.020	0.020	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.922	28.454	0.240	0.240	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.072	-0.060	23.670	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.959	0.974	25.230	0.323	0.323	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.016	20.354	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.012	21.036	0.037	0.037	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.895	14.349	0.540	0.540	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.055	-0.025	17.830	0.054	0.054	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.012	19.221	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.010	18.489	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.019	-0.002	19.772	0.063	0.063	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.051	-0.015	21.351	0.022	0.022	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.001	-0.019	20.604	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.009	-0.012	15.373	0.035	0.035	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.023	0.025	20.921	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.021	0.020	15.694	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.011	18.586	0.046	0.046	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.054	0.047	16.294	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	-0.002	15.960	0.169	0.169	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.051	0.020	13.033	-0.261	-0.261	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.002	15.660	0.059	0.059	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.051	0.022	17.183	0.082	0.082	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.021	18.964	0.076	0.076	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.001	-0.026	19.779	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.075	-0.029	18.901	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	0.003	20.767	0.051	0.051	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.010	20.747	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.005	14.552	0.024	0.024	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.014	-0.008	20.617	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.032	-0.003	16.268	-0.083	-0.083	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.017	18.085	0.096	0.096	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.027	13.862	-0.161	-0.161	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.709	0.805	14.768	0.786	0.786	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.009	16.783	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.038	0.018	13.278	-0.101	-0.101	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.007	-0.026	12.879	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.021	-0.009	9.480	-0.200	-0.200	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	0.000	11.220	0.297	0.297	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.888	0.938	11.130	0.500	0.500	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.006	11.458	0.246	0.246	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.025	12.583	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.029	-0.020	9.555	0.339	0.339	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.060	0.048	9.538	-0.444	-0.444	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.058	0.021	7.699	-0.783	-0.783	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.019	9.356	0.364	0.364	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.019	10.652	0.168	0.168	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.028	-0.004	6.357	0.012	0.039	0.000	-0.002	-0.025	0.000
146	A	146	GLY	0	0.052	0.013	9.414	0.202	0.202	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.042	-0.025	11.823	0.174	0.174	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.014	13.200	-0.082	-0.082	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.027	15.839	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.039	17.764	0.063	0.063	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.014	0.001	21.276	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.048	-0.019	24.775	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.926	-0.947	28.007	-0.278	-0.278	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.062	0.026	31.065	0.016	0.016	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.871	-0.925	32.332	-0.263	-0.263	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.009	0.004	28.240	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.010	-0.003	23.549	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.026	-0.004	24.277	0.023	0.023	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.046	0.003	19.004	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.030	0.019	18.262	0.038	0.038	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.028	0.012	10.388	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.037	10.741	0.083	0.083	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.040	0.014	8.116	0.374	0.374	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.011	0.005	4.757	0.025	0.229	0.002	-0.020	-0.186	0.000
165	A	165	MET	0	-0.013	0.015	2.487	-1.889	-1.833	8.288	-1.918	-6.426	0.002
166	A	166	GLU	-1	-0.840	-0.897	3.658	-5.914	-4.412	0.010	-0.477	-1.036	-0.001
167	A	167	LEU	0	-0.001	0.009	1.799	-21.865	-23.527	11.851	-5.492	-4.697	-0.061
168	A	168	PRO	0	0.025	0.009	2.444	-3.721	-2.153	3.555	-1.314	-3.809	0.016
169	A	169	THR	0	-0.041	-0.026	4.012	-1.032	-0.803	0.021	-0.042	-0.207	0.001
170	A	170	GLY	0	0.016	0.009	5.116	0.308	0.308	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.000	6.467	0.458	0.458	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.034	6.072	-1.127	-1.127	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.050	0.018	5.715	0.710	0.710	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.005	7.281	-0.192	-0.192	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.004	9.039	0.080	0.080	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.848	11.495	-0.599	-0.599	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.000	-0.008	13.972	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.915	-0.924	16.339	-0.302	-0.302	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.010	12.344	0.051	0.051	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.028	11.796	0.034	0.034	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.039	0.004	5.143	-0.211	-0.086	0.000	-0.009	-0.116	0.000
182	A	182	TYR	0	-0.060	-0.015	10.691	0.245	0.245	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.058	0.021	10.489	-0.235	-0.235	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.035	-0.008	10.437	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	0.000	5.476	0.056	0.056	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.069	0.031	5.273	0.545	0.545	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.704	-0.793	3.091	-3.919	-3.182	1.744	-0.820	-1.661	-0.001
188	A	188	ARG	1	0.884	0.930	3.073	-0.306	-0.513	1.211	0.805	-1.808	-0.004
189	A	189	GLN	0	-0.029	-0.003	2.583	-12.754	-7.239	4.660	-2.567	-7.608	0.009
190	A	190	THR	0	0.002	-0.014	3.578	0.376	0.856	0.065	0.548	-1.093	0.003
191	A	191	ALA	0	0.006	-0.007	3.593	-0.196	0.888	0.044	-0.294	-0.833	-0.001
192	A	192	GLN	0	0.017	0.023	3.038	-3.417	-2.498	0.057	-0.262	-0.714	-0.001
193	A	193	ALA	0	0.016	0.012	5.693	0.180	0.180	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.020	0.017	8.462	-0.364	-0.364	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	0.004	10.610	0.237	0.237	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	-0.003	14.324	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.794	-0.868	15.035	-0.743	-0.743	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.021	-0.036	17.040	0.019	0.019	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.012	20.343	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.002	20.451	0.039	0.039	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.028	24.296	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.005	0.001	27.483	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.017	24.062	0.039	0.039	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.022	26.571	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.003	28.855	0.012	0.012	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.017	30.376	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.022	0.010	29.369	0.013	0.013	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	0.002	31.412	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.038	34.196	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.012	33.356	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.005	34.475	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.015	0.015	36.206	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.015	-0.004	37.877	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.052	-0.034	36.861	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.016	-0.003	39.518	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.826	-0.899	36.440	-0.189	-0.189	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.861	0.903	38.868	0.148	0.148	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.034	-0.016	35.327	0.015	0.015	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.002	-0.003	36.852	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.002	39.253	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.001	0.010	40.637	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.952	43.254	0.078	0.078	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.040	-0.018	42.319	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	-0.010	42.751	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.042	38.448	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.024	0.015	40.678	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.083	0.037	35.350	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	0.002	36.135	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.822	-0.880	36.759	-0.070	-0.070	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.035	0.015	31.658	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.005	32.408	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.031	0.003	32.076	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.009	-0.005	32.941	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	-0.005	29.639	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.010	27.931	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.884	0.961	27.651	0.055	0.055	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.037	-0.031	27.595	0.021	0.021	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	0.001	22.507	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.013	0.002	23.614	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.868	-0.893	22.612	-0.256	-0.256	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.000	0.008	25.802	0.010	0.010	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.015	0.003	28.883	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	-0.003	30.438	0.020	0.020	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.035	33.089	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.853	-0.916	31.873	-0.172	-0.172	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.003	0.005	27.573	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.000	0.006	32.632	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.860	-0.912	36.298	-0.146	-0.146	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.024	-0.004	30.656	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.019	-0.004	32.950	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.016	0.021	36.203	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.032	-0.027	37.701	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.031	0.026	34.530	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.022	39.156	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.015	41.386	0.008	0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.012	40.641	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.053	-0.057	40.395	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.017	43.581	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.007	41.192	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.074	0.062	41.915	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.025	36.947	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.017	-0.012	38.521	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.785	-0.874	40.222	-0.104	-0.104	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.018	36.137	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.037	35.695	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.001	0.015	36.421	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.006	38.144	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.002	0.004	30.524	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.929	34.013	0.076	0.076	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.856	-0.947	35.342	-0.079	-0.079	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.009	0.009	33.128	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.012	29.159	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.114	-0.050	32.264	0.011	0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.073	-0.047	35.067	0.015	0.015	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.042	0.034	32.548	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.015	30.722	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.112	-0.058	33.987	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.008	34.101	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.880	0.959	35.085	0.119	0.119	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.018	0.001	32.086	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.031	-0.002	32.402	0.016	0.016	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.015	-0.008	31.715	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.034	-0.008	31.274	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	-0.028	26.515	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	-0.001	28.272	0.024	0.024	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.059	-0.023	22.837	0.024	0.024	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.016	27.095	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.823	24.588	-0.463	-0.463	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.816	21.778	-0.469	-0.469	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.781	-0.870	18.399	-0.835	-0.835	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.006	23.171	-0.024	-0.024	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.029	0.020	25.730	0.036	0.036	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.005	28.099	0.010	0.010	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.012	29.182	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.709	-0.780	26.702	-0.439	-0.439	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.007	0.010	30.347	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.056	0.027	32.890	0.012	0.012	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.887	0.957	28.608	0.381	0.381	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.012	-0.015	30.270	0.020	0.020	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.085	-0.042	34.428	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.092	-0.062	37.526	0.015	0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.019	-0.002	37.490	0.010	0.010	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.068	-0.040	35.253	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.921	-0.953	34.865	-0.288	-0.288	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.005	-0.031	22.524	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	508	HOH	0	0.014	0.007	24.420	0.008	0.008	0.000	0.000	0.000	0.000
307	A	511	HOH	0	-0.064	-0.052	18.048	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	521	HOH	0	-0.044	-0.032	43.877	0.002	0.002	0.000	0.000	0.000	0.000
309	A	532	HOH	0	-0.024	-0.033	23.550	0.005	0.005	0.000	0.000	0.000	0.000
310	A	536	HOH	0	-0.011	-0.032	17.582	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	549	HOH	0	-0.026	-0.040	24.986	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	550	HOH	0	-0.037	-0.029	9.642	0.085	0.085	0.000	0.000	0.000	0.000
313	A	552	HOH	0	-0.028	-0.029	26.748	0.013	0.013	0.000	0.000	0.000	0.000
314	A	562	HOH	0	-0.060	-0.056	27.198	0.003	0.003	0.000	0.000	0.000	0.000
315	A	566	HOH	0	-0.009	-0.007	24.355	0.004	0.004	0.000	0.000	0.000	0.000
316	A	568	HOH	0	-0.009	-0.003	23.638	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	571	HOH	0	-0.004	-0.011	10.294	-0.113	-0.113	0.000	0.000	0.000	0.000
318	A	573	HOH	0	-0.043	-0.044	6.298	-0.004	0.007	0.000	0.000	-0.011	0.000
319	A	574	HOH	0	-0.024	-0.022	25.084	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	578	HOH	0	-0.021	-0.017	26.787	0.005	0.005	0.000	0.000	0.000	0.000
321	A	582	HOH	0	-0.017	-0.026	18.314	0.012	0.012	0.000	0.000	0.000	0.000
322	A	583	HOH	0	-0.011	-0.015	11.605	0.053	0.053	0.000	0.000	0.000	0.000
323	A	588	HOH	0	0.007	-0.009	18.739	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	595	HOH	0	-0.022	-0.019	44.581	0.001	0.001	0.000	0.000	0.000	0.000
325	A	597	HOH	0	-0.040	-0.046	16.001	-0.066	-0.066	0.000	0.000	0.000	0.000
326	A	599	HOH	0	-0.029	-0.053	27.009	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	604	HOH	0	-0.004	-0.012	26.503	0.015	0.015	0.000	0.000	0.000	0.000
328	A	611	HOH	0	0.025	0.012	39.174	0.003	0.003	0.000	0.000	0.000	0.000
329	A	628	HOH	0	-0.015	-0.011	23.772	0.007	0.007	0.000	0.000	0.000	0.000
330	A	630	HOH	0	-0.031	-0.023	19.503	0.000	0.000	0.000	0.000	0.000	0.000
331	A	632	HOH	0	-0.036	-0.032	39.271	0.002	0.002	0.000	0.000	0.000	0.000
332	A	635	HOH	0	-0.019	-0.028	9.728	-0.132	-0.132	0.000	0.000	0.000	0.000
333	A	647	HOH	0	-0.002	-0.011	10.755	-0.024	-0.024	0.000	0.000	0.000	0.000
334	A	648	HOH	0	0.007	0.005	8.862	0.067	0.067	0.000	0.000	0.000	0.000
335	A	654	HOH	0	-0.017	-0.010	28.844	0.007	0.007	0.000	0.000	0.000	0.000
336	A	660	HOH	0	-0.004	-0.038	7.455	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	668	HOH	0	0.004	-0.007	39.571	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	674	HOH	0	0.035	0.015	23.781	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	675	HOH	0	-0.062	-0.045	28.285	0.009	0.009	0.000	0.000	0.000	0.000
340	A	684	HOH	0	0.012	-0.003	42.191	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	691	HOH	0	0.009	-0.001	28.114	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	732	HOH	0	0.019	0.004	41.840	0.001	0.001	0.000	0.000	0.000	0.000
343	A	747	HOH	0	0.004	-0.001	28.617	0.003	0.003	0.000	0.000	0.000	0.000
344	A	774	HOH	0	-0.034	-0.027	17.937	0.021	0.021	0.000	0.000	0.000	0.000
345	A	776	HOH	0	-0.014	-0.016	19.122	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	803	HOH	0	-0.015	-0.021	25.007	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	811	HOH	0	0.021	0.014	31.827	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	818	HOH	0	-0.007	-0.005	41.284	0.003	0.003	0.000	0.000	0.000	0.000
349	A	828	HOH	0	0.008	0.005	41.940	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #350(A:404:T5G )