FMO DATABASE

FMODB ID: V2LZ1

Calculation Name: 5R80-A-Xray170

Preferred Name:

Target Type:

Ligand Name: methyl 4-sulfamoylbenzoate

ligand 3-letter code: RZG

PDB ID: 5R80

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	365
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4574906.171721
FMO2-HF: Nuclear repulsion	4448148.969221
FMO2-HF: Total energy	-126757.202499
FMO2-MP2: Total energy	-127112.555405

3D Structure

Snapshot

Ligand structure

RZG

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.
-63.831	-42.317	31.209	-13.137	-39.584	0.032

Interactive mode: IFIE and PIEDA for fragment #365(A:404:RZG )

Summations of interaction energy for fragment #365(A:404:RZG )

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.
-63.831	-42.317	31.209	-13.137	-39.584	-0.032

Interaction energy analysis for fragmet #365(A:404:RZG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.018

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	0.037	0.008	39.465	0.007	0.007	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.074	-0.019	36.368	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.022	-0.002	30.086	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.935	0.950	28.354	0.321	0.321	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.909	0.966	22.179	0.491	0.491	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.014	0.013	26.029	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.020	0.021	23.636	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.008	-0.018	25.365	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.028	0.007	26.517	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.003	-0.051	23.950	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.047	0.040	25.085	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.923	0.952	26.767	0.341	0.341	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.035	20.623	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.768	-0.861	22.154	-0.546	-0.546	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.067	-0.017	23.220	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.009	21.146	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.057	0.003	15.889	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	-0.014	16.950	0.060	0.060	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.007	-0.001	15.699	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.016	12.574	0.098	0.098	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.010	12.850	-0.108	-0.108	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.043	-0.009	10.682	0.144	0.144	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.023	-0.009	11.389	-0.095	-0.095	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.012	-0.016	12.066	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.001	0.024	6.929	0.090	0.090	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.011	0.027	10.222	0.124	0.124	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.071	-0.031	6.970	-0.228	-0.228	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.014	11.085	0.361	0.361	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.004	12.069	-0.100	-0.100	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	0.000	14.607	0.041	0.041	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.031	-0.017	17.335	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.007	20.333	0.021	0.021	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.791	-0.886	22.844	-0.357	-0.357	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.881	24.678	-0.367	-0.367	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.004	0.007	18.733	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.008	15.740	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.032	-0.049	14.733	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.002	10.110	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.029	6.185	0.135	0.135	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.816	0.869	6.027	0.719	0.719	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.058	-0.047	2.441	-2.299	-1.347	2.598	-1.202	-2.348	-0.009
42	A	42	VAL	0	0.014	0.003	4.370	-0.197	-0.124	0.000	-0.023	-0.050	0.000
43	A	43	ILE	0	-0.058	-0.046	7.230	0.305	0.305	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.087	-0.018	2.381	0.290	0.567	0.553	-0.164	-0.666	0.002
45	A	45	THR	0	0.006	0.000	5.638	0.038	0.038	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.001	-0.021	6.622	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.936	-0.971	6.939	0.401	0.401	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.820	-0.898	5.929	-0.489	-0.489	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.046	-0.023	2.134	-2.385	-0.731	2.040	-0.745	-2.948	0.000
50	A	50	LEU	0	0.035	0.041	4.287	0.928	1.163	0.001	-0.022	-0.213	0.000
51	A	51	ASN	0	-0.048	-0.041	6.951	0.036	0.036	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.050	3.445	-0.220	0.029	0.011	-0.043	-0.218	0.000
53	A	53	ASN	0	0.043	0.020	6.786	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.005	-0.059	2.433	-1.697	-0.792	0.611	-0.492	-1.024	-0.003
55	A	55	GLU	-1	-0.897	-0.953	8.956	-0.398	-0.398	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.909	-0.956	12.579	-0.154	-0.154	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.086	-0.051	7.403	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.007	-0.004	11.403	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.001	0.050	13.007	0.041	0.041	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.885	0.951	14.283	0.275	0.275	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.907	0.976	11.401	0.775	0.775	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.004	-0.010	15.769	0.052	0.052	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.023	0.009	18.015	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.057	0.083	19.385	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.018	15.760	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.010	11.960	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.011	0.020	16.320	0.074	0.074	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.058	0.035	16.853	-0.093	-0.093	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.003	0.011	18.786	0.063	0.063	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.068	0.030	20.024	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.028	0.013	22.586	0.046	0.046	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.043	-0.037	23.481	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.007	0.015	25.438	0.036	0.036	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.039	-0.020	21.178	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.004	0.007	21.305	0.033	0.033	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.928	0.984	22.693	0.282	0.282	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.018	18.901	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.080	-0.055	22.040	0.025	0.025	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.021	-0.011	21.796	0.034	0.034	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.829	0.893	15.957	0.457	0.457	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.035	-0.016	16.675	0.052	0.052	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.001	0.032	10.644	-0.144	-0.144	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.052	0.042	13.553	0.056	0.056	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.018	-0.001	12.433	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.009	0.012	7.402	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.009	0.014	8.298	-0.214	-0.214	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.018	10.203	0.089	0.089	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.904	0.962	12.565	0.446	0.446	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	-0.020	14.402	0.038	0.038	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.925	0.984	17.816	0.321	0.321	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.009	-0.001	20.830	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.875	-0.950	23.403	-0.309	-0.309	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.017	-0.007	26.192	0.028	0.028	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	-0.009	25.827	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.018	-0.029	23.556	0.038	0.038	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.027	26.458	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.916	0.961	27.100	0.421	0.421	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	0.022	25.693	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.049	-0.004	25.458	0.028	0.028	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.937	0.963	27.683	0.256	0.256	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.026	-0.027	23.108	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.964	0.976	24.866	0.312	0.312	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.018	-0.007	19.449	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.018	-0.020	21.038	0.040	0.040	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.898	14.638	0.343	0.343	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.066	-0.032	18.226	0.045	0.045	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.032	0.007	19.810	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.036	0.005	19.104	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.041	0.016	20.425	0.042	0.042	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.029	-0.013	22.193	0.025	0.025	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.030	21.406	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.027	-0.008	16.146	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.023	0.024	20.770	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.020	15.212	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.019	18.576	0.047	0.047	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.041	0.049	15.594	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	0.006	15.684	0.175	0.175	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.018	0.011	12.609	-0.279	-0.279	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.014	14.960	0.055	0.055	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.015	0.008	15.991	0.096	0.096	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.051	-0.026	17.717	0.102	0.102	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.022	19.344	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.043	-0.019	18.331	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.001	-0.004	19.897	0.068	0.068	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.005	20.009	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.005	13.937	0.027	0.027	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.025	-0.008	20.316	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.010	16.169	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.001	-0.009	18.122	0.081	0.081	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.027	14.606	-0.109	-0.109	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.844	15.215	0.584	0.584	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.012	17.325	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.032	0.012	13.880	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.017	-0.028	13.478	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.036	-0.016	10.100	-0.125	-0.125	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.017	0.000	11.544	0.206	0.206	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.911	0.951	11.362	0.307	0.307	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.009	11.399	0.193	0.193	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.064	-0.040	12.122	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.018	-0.003	8.962	0.277	0.277	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.044	0.034	8.871	-0.410	-0.410	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.050	0.000	7.324	-0.711	-0.711	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.025	9.436	0.342	0.342	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.030	0.039	10.116	0.196	0.196	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.023	0.002	6.550	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.041	0.007	9.023	0.169	0.169	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.023	-0.013	11.060	0.239	0.239	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.013	-0.014	13.193	-0.072	-0.072	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.033	15.842	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.038	17.986	0.053	0.053	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.034	0.005	21.468	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.038	-0.010	24.927	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.939	-0.952	28.179	-0.263	-0.263	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.077	0.032	31.264	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.905	-0.963	32.322	-0.283	-0.283	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.066	-0.029	28.160	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.018	-0.015	23.373	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.031	-0.011	24.231	0.013	0.013	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.033	0.004	18.826	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.035	0.020	18.301	0.038	0.038	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.062	0.010	10.819	0.071	0.071	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.056	10.273	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.038	0.021	7.551	0.664	0.664	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.018	0.001	4.929	-0.056	0.095	0.000	-0.003	-0.147	0.000
165	A	165	MET	0	-0.021	0.013	2.915	-3.330	-1.424	2.625	-1.157	-3.374	0.002
166	A	166	GLU	-1	-0.866	-0.931	2.892	-4.776	-3.658	0.041	-0.223	-0.936	0.000
167	A	167	LEU	0	-0.015	-0.010	1.997	-18.123	-16.105	4.818	-3.508	-3.328	-0.049
168	A	168	PRO	0	0.004	-0.005	2.592	-5.821	-3.593	1.532	-1.050	-2.709	0.014
169	A	169	THR	0	-0.033	-0.020	4.183	-0.893	-0.686	0.008	-0.069	-0.146	0.000
170	A	170	GLY	0	0.023	0.018	5.611	0.389	0.389	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	-0.002	6.839	0.547	0.547	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.008	6.349	-0.959	-0.959	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.045	0.018	6.363	0.721	0.721	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	-0.007	7.852	-0.280	-0.280	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.043	-0.027	8.782	0.131	0.131	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.706	-0.844	11.368	-0.560	-0.560	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.005	0.003	13.827	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.979	-0.967	15.954	-0.345	-0.345	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	-0.001	11.984	0.016	0.016	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.005	0.002	11.327	0.049	0.049	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.008	5.059	-0.161	-0.063	0.000	-0.001	-0.097	0.000
182	A	182	TYR	0	-0.063	-0.014	10.866	0.142	0.142	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.055	0.015	11.079	-0.111	-0.111	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.063	-0.031	10.794	0.012	0.012	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.019	-0.001	6.336	0.051	0.051	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.023	0.015	5.306	0.143	0.143	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.671	-0.772	2.606	-3.700	-1.982	1.198	-0.919	-1.997	0.007
188	A	188	ARG	1	0.879	0.934	2.432	-8.383	-6.389	4.177	-1.305	-4.867	-0.014
189	A	189	GLN	0	-0.011	0.000	2.418	-15.554	-10.715	10.632	-4.152	-11.319	0.015
190	A	190	THR	0	-0.023	-0.022	3.380	2.304	0.919	0.138	2.677	-1.430	0.003
191	A	191	ALA	0	0.008	-0.002	3.987	1.223	1.756	0.003	-0.068	-0.468	0.000
192	A	192	GLN	0	0.012	0.006	3.256	-1.853	-1.237	0.026	-0.143	-0.500	-0.001
193	A	193	ALA	0	0.006	0.011	6.386	0.056	0.056	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.027	0.014	9.138	-0.261	-0.261	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.003	0.000	11.085	0.170	0.170	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.014	-0.010	14.821	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.840	-0.908	15.846	-0.509	-0.509	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.055	-0.084	17.790	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.006	-0.003	20.886	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.038	-0.014	21.053	0.036	0.036	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.005	-0.037	24.869	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.031	0.007	28.127	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	0.018	24.380	0.028	0.028	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.011	0.017	27.045	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.007	29.204	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.018	30.738	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.034	-0.018	29.491	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.001	31.588	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.032	34.491	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.010	33.470	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.003	0.020	34.615	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	-0.001	36.269	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.055	-0.033	37.858	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.073	-0.062	36.650	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.021	-0.009	39.472	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.829	-0.899	36.343	-0.160	-0.160	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.924	0.955	38.890	0.123	0.123	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.056	-0.029	35.389	0.014	0.014	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	-0.002	37.076	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.005	39.538	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.005	0.014	40.934	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.915	0.946	43.876	0.051	0.051	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.019	42.750	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.071	0.012	43.349	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.051	-0.089	39.181	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.024	0.026	41.456	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.076	0.035	36.127	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	-0.005	36.840	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.810	-0.828	37.512	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.027	0.008	32.319	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.037	-0.002	33.127	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.035	0.000	32.721	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.003	33.322	0.010	0.010	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.004	-0.011	29.926	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.009	28.829	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.903	0.965	28.174	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.032	-0.025	27.925	0.020	0.020	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.012	0.003	23.066	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.018	0.034	24.294	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.861	-0.864	22.846	-0.126	-0.126	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.000	0.018	26.414	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.004	-0.001	29.498	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.051	0.016	31.196	0.016	0.016	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.030	33.898	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.824	-0.896	32.949	-0.126	-0.126	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.028	-0.003	28.453	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.012	33.435	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.856	-0.921	36.888	-0.114	-0.114	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.024	-0.018	31.382	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.015	33.377	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.029	36.730	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.019	-0.023	38.222	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.032	0.030	34.786	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.032	-0.007	39.395	0.008	0.008	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.013	41.695	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.014	40.931	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.072	-0.052	40.447	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.020	0.019	43.737	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.029	-0.001	41.742	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.087	0.050	42.282	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.042	0.012	37.431	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.027	-0.015	39.027	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.789	-0.883	40.809	-0.069	-0.069	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.023	36.579	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.037	36.254	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.008	0.013	36.968	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	-0.009	38.525	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.020	-0.006	30.983	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.875	0.920	34.331	0.036	0.036	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.916	-0.972	35.861	-0.036	-0.036	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.027	-0.006	33.365	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.025	29.688	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.093	-0.040	32.630	0.015	0.015	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.033	-0.016	35.425	0.016	0.016	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.016	32.703	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.013	-0.002	31.184	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.049	-0.031	34.339	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.002	0.001	34.282	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.887	0.966	35.301	0.082	0.082	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.016	-0.018	32.472	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.008	0.001	32.431	0.013	0.013	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.014	0.011	31.728	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	0.005	31.156	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.054	-0.047	26.736	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.008	28.343	0.022	0.022	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.033	-0.011	23.178	0.024	0.024	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.010	27.322	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.751	-0.807	24.365	-0.384	-0.384	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.736	-0.838	22.202	-0.347	-0.347	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.814	-0.901	18.489	-0.694	-0.694	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.005	23.347	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	0.040	26.082	0.033	0.033	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.059	0.004	28.391	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.019	30.247	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.825	26.804	-0.381	-0.381	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.011	0.000	30.447	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.016	0.006	33.048	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.920	0.956	29.178	0.332	0.332	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.028	-0.006	30.156	0.014	0.014	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.097	-0.048	34.252	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.056	-0.022	37.439	0.015	0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.001	0.010	37.591	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.057	-0.027	35.101	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.949	-0.964	35.075	-0.284	-0.284	0.000	0.000	0.000	0.000
305	A	510	HOH	0	-0.022	-0.051	16.178	0.003	0.003	0.000	0.000	0.000	0.000
306	A	522	HOH	0	-0.010	-0.040	17.366	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	524	HOH	0	-0.067	-0.076	26.654	0.009	0.009	0.000	0.000	0.000	0.000
308	A	525	HOH	0	-0.010	-0.040	23.244	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	533	HOH	0	0.014	-0.039	22.739	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.017	-0.017	12.917	0.071	0.071	0.000	0.000	0.000	0.000
311	A	540	HOH	0	-0.058	-0.052	26.182	0.011	0.011	0.000	0.000	0.000	0.000
312	A	544	HOH	0	-0.019	-0.020	21.247	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	548	HOH	0	-0.041	-0.054	17.049	0.009	0.009	0.000	0.000	0.000	0.000
314	A	549	HOH	0	-0.035	-0.041	27.382	0.001	0.001	0.000	0.000	0.000	0.000
315	A	552	HOH	0	0.006	0.023	22.432	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	554	HOH	0	-0.069	-0.068	26.324	0.003	0.003	0.000	0.000	0.000	0.000
317	A	555	HOH	0	-0.032	-0.039	29.199	0.008	0.008	0.000	0.000	0.000	0.000
318	A	563	HOH	0	-0.032	-0.034	11.555	0.030	0.030	0.000	0.000	0.000	0.000
319	A	565	HOH	0	-0.035	-0.033	13.423	0.004	0.004	0.000	0.000	0.000	0.000
320	A	574	HOH	0	-0.029	-0.032	21.235	0.007	0.007	0.000	0.000	0.000	0.000
321	A	575	HOH	0	0.023	-0.006	26.011	0.008	0.008	0.000	0.000	0.000	0.000
322	A	585	HOH	0	-0.025	-0.028	16.321	-0.059	-0.059	0.000	0.000	0.000	0.000
323	A	586	HOH	0	-0.017	-0.031	26.228	0.012	0.012	0.000	0.000	0.000	0.000
324	A	592	HOH	0	-0.052	-0.051	44.323	0.002	0.002	0.000	0.000	0.000	0.000
325	A	594	HOH	0	-0.016	-0.024	10.543	-0.095	-0.095	0.000	0.000	0.000	0.000
326	A	609	HOH	0	-0.025	-0.022	25.262	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	610	HOH	0	-0.004	-0.010	28.852	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	611	HOH	0	0.019	-0.013	9.203	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	620	HOH	0	-0.038	-0.046	4.766	-0.428	-0.392	0.000	-0.003	-0.032	0.000
330	A	628	HOH	0	-0.016	-0.035	27.218	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	629	HOH	0	0.006	0.018	19.961	0.020	0.020	0.000	0.000	0.000	0.000
332	A	631	HOH	0	-0.014	-0.022	24.914	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	633	HOH	0	-0.023	-0.034	16.778	0.020	0.020	0.000	0.000	0.000	0.000
334	A	637	HOH	0	-0.011	-0.027	22.157	0.006	0.006	0.000	0.000	0.000	0.000
335	A	639	HOH	0	-0.028	-0.026	34.726	0.000	0.000	0.000	0.000	0.000	0.000
336	A	642	HOH	0	-0.026	-0.019	44.497	0.003	0.003	0.000	0.000	0.000	0.000
337	A	643	HOH	0	0.028	0.028	24.948	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	649	HOH	0	0.001	0.011	28.810	0.006	0.006	0.000	0.000	0.000	0.000
339	A	657	HOH	0	0.035	0.025	24.525	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	659	HOH	0	-0.004	0.001	45.157	0.001	0.001	0.000	0.000	0.000	0.000
341	A	663	HOH	0	0.012	0.008	42.213	0.002	0.002	0.000	0.000	0.000	0.000
342	A	664	HOH	0	0.010	0.010	10.356	-0.034	-0.034	0.000	0.000	0.000	0.000
343	A	666	HOH	0	-0.043	-0.023	27.938	0.010	0.010	0.000	0.000	0.000	0.000
344	A	667	HOH	0	-0.006	-0.013	4.475	0.077	0.110	0.000	-0.006	-0.027	0.000
345	A	673	HOH	0	0.041	0.023	9.622	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	675	HOH	0	-0.030	-0.018	40.070	0.001	0.001	0.000	0.000	0.000	0.000
347	A	676	HOH	0	0.030	0.019	3.153	-1.996	-0.937	0.197	-0.516	-0.740	0.001
348	A	681	HOH	0	-0.022	-0.013	26.321	0.006	0.006	0.000	0.000	0.000	0.000
349	A	686	HOH	0	0.019	0.012	21.476	-0.016	-0.016	0.000	0.000	0.000	0.000
350	A	690	HOH	0	0.031	0.020	23.173	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	692	HOH	0	0.029	0.018	27.486	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	693	HOH	0	0.032	0.022	26.059	0.003	0.003	0.000	0.000	0.000	0.000
353	A	705	HOH	0	0.038	0.018	42.819	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	706	HOH	0	0.030	0.015	5.546	0.382	0.382	0.000	0.000	0.000	0.000
355	A	708	HOH	0	-0.018	-0.023	7.477	0.039	0.039	0.000	0.000	0.000	0.000
356	A	717	HOH	0	0.000	-0.010	42.596	0.002	0.002	0.000	0.000	0.000	0.000
357	A	722	HOH	0	0.009	0.006	20.759	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	780	HOH	0	-0.008	-0.003	5.368	0.056	0.056	0.000	0.000	0.000	0.000
359	A	784	HOH	0	0.040	0.031	16.142	-0.014	-0.014	0.000	0.000	0.000	0.000
360	A	808	HOH	0	-0.003	-0.008	23.415	0.000	0.000	0.000	0.000	0.000	0.000
361	A	814	HOH	0	0.038	0.035	11.505	-0.026	-0.026	0.000	0.000	0.000	0.000
362	A	821	HOH	0	0.029	0.022	41.785	0.003	0.003	0.000	0.000	0.000	0.000
363	A	824	HOH	0	-0.023	-0.016	27.267	0.006	0.006	0.000	0.000	0.000	0.000
364	A	830	HOH	0	0.006	0.002	44.451	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #365(A:404:RZG )