FMO DATABASE

FMODB ID: 63VKZ

Calculation Name: 5RGG-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 4-methyl-n-phenylpiperazine-1-carboxamide

ligand 3-letter code: NZD

PDB ID: 5RGG

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:

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	375
LigandCharge	NZD=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4602319.577873
FMO2-HF: Nuclear repulsion	4475157.757601
FMO2-HF: Total energy	-127161.820272
FMO2-MP2: Total energy	-127519.270855

3D Structure

Snapshot

Ligand structure

NZD

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.
-142.509	-135.133	29.421	-10.067	-26.728	0.056

Interactive mode: IFIE and PIEDA for fragment #375(A:404:NZD )

Summations of interaction energy for fragment #375(A:404:NZD )

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.
-142.509	-135.133	29.421	-10.067	-26.728	-0.056

Interaction energy analysis for fragmet #375(A:404:NZD )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.943 / q_NPA : 0.996

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	0.010	0.007	48.807	0.079	0.079	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.061	-0.026	48.574	-0.047	-0.047	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.006	41.934	-0.076	-0.076	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.961	41.926	6.972	6.972	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.885	0.953	37.540	7.980	7.980	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.005	36.766	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.020	0.020	32.224	-0.116	-0.116	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.014	-0.009	29.837	0.216	0.216	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.000	31.230	-0.100	-0.100	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.016	-0.020	28.109	-0.135	-0.135	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.044	0.042	26.820	-0.371	-0.371	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.869	0.933	24.142	9.925	9.925	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.030	22.015	-0.469	-0.469	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.763	-0.860	22.383	-10.490	-10.490	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.041	-0.001	22.807	-0.309	-0.309	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.061	-0.026	18.181	-0.302	-0.302	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.026	18.243	-0.831	-0.831	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.002	15.695	0.313	0.313	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.041	-0.021	18.411	0.357	0.357	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.016	11.924	-0.619	-0.619	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.048	0.027	14.532	0.747	0.747	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	0.006	10.109	-1.884	-1.884	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	-0.005	12.902	0.733	0.733	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.004	15.153	0.530	0.530	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	0.010	15.444	1.397	1.397	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.011	-0.016	16.424	-0.717	-0.717	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.023	14.253	0.651	0.651	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.012	17.695	0.053	0.053	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.002	15.572	-1.115	-1.115	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.007	15.473	1.127	1.127	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.012	12.466	-0.757	-0.757	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	0.001	13.047	1.240	1.240	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.878	11.374	-16.705	-16.705	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.830	-0.886	7.598	-20.336	-20.336	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.004	0.006	6.553	-1.876	-1.876	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.006	8.991	1.716	1.716	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.033	-0.020	10.433	-3.030	-3.030	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.033	0.007	11.342	1.284	1.284	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.026	11.581	-1.906	-1.906	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.824	0.891	8.468	24.553	24.553	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.052	-0.049	10.035	-1.943	-1.943	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.032	0.011	10.298	0.772	0.772	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.076	-0.042	7.271	0.134	0.134	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.100	-0.038	10.795	-0.593	-0.593	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	-0.003	13.778	0.960	0.960	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.033	17.063	-0.184	-0.184	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.883	-0.931	19.453	-14.209	-14.209	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.787	-0.872	14.570	-19.519	-19.519	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.016	-0.001	16.429	-0.695	-0.695	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	0.024	18.050	0.409	0.409	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.084	-0.055	17.884	1.048	1.048	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.038	0.052	13.268	-0.339	-0.339	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.012	11.037	-0.904	-0.904	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.044	-0.030	8.489	-1.867	-1.867	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.867	-0.946	4.627	-51.369	-51.252	0.000	-0.007	-0.110	0.000
56	A	56	ASP	-1	-0.885	-0.936	6.022	-29.592	-29.592	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.045	8.104	-1.180	-1.180	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.011	2.227	-2.030	-1.907	2.414	-0.488	-2.049	-0.007
59	A	59	ILE	0	-0.032	-0.002	4.227	-5.012	-4.788	0.001	-0.054	-0.171	0.000
60	A	60	ARG	1	0.866	0.928	5.283	28.184	28.212	0.000	-0.002	-0.026	0.000
61	A	61	LYS	1	0.873	0.963	5.139	32.946	32.946	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.014	-0.007	4.251	-7.969	-7.814	0.000	-0.032	-0.123	0.000
63	A	63	ASN	0	0.028	0.007	3.322	-3.622	-2.401	0.056	-0.406	-0.872	0.001
64	A	64	HIS	0	0.034	0.013	6.009	0.985	0.985	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.018	8.378	0.169	0.169	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.018	5.117	1.255	1.255	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.020	0.016	10.331	0.627	0.627	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.019	0.026	11.710	0.096	0.096	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.010	0.005	14.676	0.291	0.291	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.037	17.757	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.021	19.709	0.497	0.497	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.015	23.036	-0.286	-0.286	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.009	0.006	18.813	0.224	0.224	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.043	-0.033	15.685	-0.988	-0.988	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.005	12.931	0.270	0.270	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.918	0.961	9.411	16.348	16.348	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.017	6.042	-0.267	-0.267	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.055	-0.035	4.238	-0.602	-0.379	0.001	-0.037	-0.186	0.000
79	A	79	GLY	0	-0.006	-0.015	2.538	-4.712	-2.904	7.449	-4.592	-4.664	0.011
80	A	80	HIS	0	-0.001	-0.001	1.992	-21.423	-23.982	13.148	0.305	-10.894	-0.006
81	A	81	SER	0	-0.039	-0.016	2.266	-30.022	-25.709	5.989	-4.439	-5.862	-0.055
82	A	82	MET	0	-0.007	0.023	3.487	9.184	9.625	0.011	0.040	-0.492	0.000
83	A	83	GLN	0	0.024	0.027	5.469	-1.338	-1.338	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.025	-0.015	9.084	1.657	1.657	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.008	0.004	10.061	-2.042	-2.042	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.014	0.016	10.795	1.055	1.055	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.043	-0.026	4.892	-4.113	-4.113	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.963	6.365	32.637	32.637	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.018	6.173	-5.522	-5.522	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.823	0.915	2.684	24.127	25.204	0.348	-0.273	-1.152	0.000
91	A	91	VAL	0	0.027	0.006	5.933	-0.278	-0.278	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.837	-0.910	7.944	-17.017	-17.017	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.029	0.004	9.376	1.149	1.149	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.045	0.005	11.926	-0.658	-0.658	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.013	13.064	1.243	1.243	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.004	0.015	15.950	0.293	0.293	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.947	18.969	12.099	12.099	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.005	0.009	15.901	-0.178	-0.178	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	-0.002	18.663	0.443	0.443	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.898	0.922	19.567	9.471	9.471	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.081	-0.057	13.351	0.032	0.032	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.960	0.974	18.566	10.930	10.930	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.026	0.012	12.682	0.180	0.180	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.009	18.538	0.243	0.243	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.890	20.472	14.349	14.349	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.019	23.016	0.458	0.458	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.010	26.643	-0.260	-0.260	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.004	29.519	0.034	0.034	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.026	0.002	31.223	0.231	0.231	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.028	-0.012	30.341	0.472	0.472	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.013	-0.032	31.557	-0.246	-0.246	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.011	26.289	-0.256	-0.256	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.022	0.027	28.867	0.304	0.304	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.014	25.879	-0.541	-0.541	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	0.007	24.793	0.461	0.461	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.067	0.058	25.498	-0.585	-0.585	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.055	-0.012	23.136	0.359	0.359	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.062	0.023	23.891	-0.224	-0.224	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.015	0.012	21.539	-0.160	-0.160	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.047	0.018	21.219	0.124	0.124	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.022	21.778	0.325	0.325	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.023	25.304	0.043	0.043	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.068	-0.019	27.686	0.327	0.327	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	-0.002	29.923	0.429	0.429	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.012	29.553	-0.410	-0.410	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.005	-0.013	28.595	0.351	0.351	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.022	-0.008	31.529	-0.529	-0.529	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.008	0.010	30.001	0.084	0.084	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.009	31.988	0.070	0.070	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.021	25.050	-0.169	-0.169	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.723	0.821	29.844	9.157	9.157	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.008	30.958	-0.372	-0.372	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.064	-0.002	31.264	-0.328	-0.328	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.016	-0.035	26.097	-0.392	-0.392	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.014	-0.006	26.272	-0.451	-0.451	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	0.000	26.104	0.196	0.196	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.898	0.946	29.083	8.653	8.653	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.005	28.768	0.155	0.155	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.020	29.545	0.406	0.406	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.024	-0.020	24.934	-0.242	-0.242	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.049	27.340	0.102	0.102	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.062	0.022	23.878	-0.682	-0.682	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.060	0.029	21.498	0.322	0.322	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.041	-0.023	21.955	-0.369	-0.369	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.025	0.008	18.003	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.046	0.005	17.503	-0.307	-0.307	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.034	-0.031	18.197	0.233	0.233	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.038	-0.020	19.107	-0.365	-0.365	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.021	22.297	0.681	0.681	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.037	23.156	-0.525	-0.525	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.028	0.007	24.954	0.769	0.769	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.018	25.782	-0.443	-0.443	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.943	-0.962	27.498	-9.120	-9.120	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.062	0.032	28.695	-0.171	-0.171	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.823	-0.907	26.571	-9.905	-9.905	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.026	0.013	23.477	-0.487	-0.487	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.006	21.959	0.314	0.314	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	-0.005	21.542	-0.541	-0.541	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.064	0.023	18.681	0.368	0.368	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	0.004	20.568	-0.211	-0.211	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.027	0.019	21.634	-0.264	-0.264	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.010	0.032	15.737	-0.504	-0.504	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.056	0.027	19.457	-0.310	-0.310	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.020	0.001	14.052	-0.945	-0.945	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.015	0.025	18.823	-0.515	-0.515	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.826	-0.890	21.571	-10.517	-10.517	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.038	-0.011	24.676	-0.172	-0.172	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.013	-0.003	26.736	0.300	0.300	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.019	29.549	0.190	0.190	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.021	30.197	0.295	0.295	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.010	28.834	0.121	0.121	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.027	-0.028	25.398	-0.318	-0.318	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.014	22.729	0.212	0.212	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.016	-0.003	19.695	-0.448	-0.448	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.006	15.514	0.178	0.178	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.709	-0.841	17.725	-16.164	-16.164	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.015	15.215	-0.791	-0.791	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.972	-0.972	13.625	-18.852	-18.852	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	0.002	13.197	-1.571	-1.571	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.021	14.274	-0.804	-0.804	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	0.010	16.043	0.679	0.679	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.013	19.313	0.400	0.400	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.010	22.985	0.084	0.084	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.058	-0.027	22.986	-0.532	-0.532	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.005	0.013	22.077	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.012	17.868	-0.779	-0.779	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.695	-0.807	13.433	-20.734	-20.734	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.856	0.934	16.207	13.895	13.895	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.006	0.001	18.923	0.238	0.238	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.036	-0.037	22.029	0.379	0.379	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.020	0.006	24.697	0.140	0.140	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.000	0.008	21.255	-0.231	-0.231	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.008	0.001	26.862	0.127	0.127	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.021	0.009	29.808	-0.161	-0.161	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.012	30.628	0.255	0.255	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.022	0.005	33.327	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.879	35.207	-9.153	-9.153	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.028	-0.035	36.214	0.172	0.172	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.007	37.593	-0.143	-0.143	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.037	-0.008	34.993	0.031	0.031	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.024	-0.020	39.117	0.094	0.094	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.004	39.128	0.180	0.180	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.006	-0.021	36.540	0.170	0.170	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.021	41.069	0.124	0.124	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.006	0.000	44.110	0.161	0.161	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.010	0.017	42.282	0.154	0.154	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.019	-0.019	43.570	0.144	0.144	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.005	0.002	45.178	0.134	0.134	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.037	46.695	0.091	0.091	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.011	45.133	0.117	0.117	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.004	0.000	47.231	0.092	0.092	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.014	0.013	50.237	0.129	0.129	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.009	0.006	47.710	0.141	0.141	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.055	-0.037	47.606	0.115	0.115	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.015	-0.001	51.603	0.057	0.057	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.841	-0.914	52.815	-5.825	-5.825	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.869	0.907	54.152	5.521	5.521	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.016	54.325	0.084	0.084	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	0.014	52.322	0.075	0.075	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.003	0.012	54.655	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	-0.001	57.414	0.140	0.140	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.922	0.951	60.210	4.824	4.824	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.053	-0.016	59.323	0.091	0.091	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.051	-0.011	57.185	-0.088	-0.088	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.026	-0.035	53.594	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.007	0.002	54.442	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.036	47.572	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	0.017	49.989	-0.199	-0.199	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.771	-0.821	51.503	-5.788	-5.788	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.012	46.728	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.003	-0.004	46.368	-0.117	-0.117	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.044	-0.008	48.164	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.001	50.192	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	-0.001	45.759	-0.064	-0.064	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.035	0.012	44.671	-0.142	-0.142	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.903	0.969	45.585	6.042	6.042	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.037	-0.029	46.860	0.075	0.075	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.043	-0.015	41.457	-0.202	-0.202	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.009	41.698	-0.159	-0.159	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.821	-0.853	36.874	-8.583	-8.583	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.001	0.011	40.187	0.206	0.206	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.030	0.027	41.872	-0.160	-0.160	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.059	0.023	40.895	0.115	0.115	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.038	-0.007	43.814	0.131	0.131	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.811	-0.877	39.227	-7.844	-7.844	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.021	0.001	38.400	0.224	0.224	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.005	0.006	42.123	0.051	0.051	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.905	42.715	-6.792	-6.792	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.013	-0.004	37.798	0.050	0.050	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.005	0.004	41.505	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.027	44.457	0.145	0.145	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.030	-0.019	42.893	0.168	0.168	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.033	0.027	43.319	0.111	0.111	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.023	-0.004	47.148	0.167	0.167	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.034	-0.023	49.264	0.141	0.141	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.057	-0.030	46.728	0.147	0.147	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.050	50.280	0.123	0.123	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.010	52.796	0.123	0.123	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.036	-0.003	53.199	0.101	0.101	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.040	0.043	52.365	-0.166	-0.166	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.041	0.010	47.568	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	-0.007	50.679	-0.055	-0.055	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.733	-0.823	53.001	-5.530	-5.530	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.007	0.031	49.894	0.055	0.055	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.033	49.911	-0.084	-0.084	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.031	0.022	51.531	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.005	-0.008	53.963	0.101	0.101	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.002	-0.006	46.906	0.021	0.021	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.852	0.921	51.541	5.653	5.653	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.809	-0.892	53.052	-5.529	-5.529	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.008	0.018	51.547	0.035	0.035	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.039	-0.003	47.640	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.094	-0.043	51.616	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.068	-0.037	54.954	0.134	0.134	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.024	0.030	53.168	0.063	0.063	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.007	0.015	50.352	0.101	0.101	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.025	-0.012	54.753	0.113	0.113	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.020	0.013	55.892	0.085	0.085	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.861	0.965	56.230	5.458	5.458	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.009	51.845	-0.076	-0.076	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.033	-0.002	49.768	0.125	0.125	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.007	0.012	46.836	-0.135	-0.135	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.013	0.005	48.035	-0.151	-0.151	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.020	45.141	-0.044	-0.044	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	0.001	48.102	0.144	0.144	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.017	43.168	0.072	0.072	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.004	-0.008	45.933	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.751	-0.829	41.724	-7.705	-7.705	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.814	38.782	-8.161	-8.161	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.876	34.856	-9.329	-9.329	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.007	37.412	-0.115	-0.115	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.018	0.012	34.523	0.135	0.135	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.002	37.866	0.127	0.127	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.012	35.716	0.130	0.130	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.713	-0.767	35.124	-8.692	-8.692	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.011	0.003	37.694	0.102	0.102	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.039	0.014	40.123	0.148	0.148	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.905	0.962	33.260	8.777	8.777	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.008	-0.019	39.139	0.273	0.273	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.069	-0.032	41.046	0.156	0.156	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.078	-0.057	41.662	0.130	0.130	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.033	-0.004	41.352	0.094	0.094	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.062	-0.039	35.667	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.930	-0.956	33.818	-8.334	-8.334	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.011	-0.035	39.563	-0.046	-0.046	0.000	0.000	0.000	0.000
306	A	516	HOH	0	0.003	0.003	8.872	0.807	0.807	0.000	0.000	0.000	0.000
307	A	517	HOH	0	-0.016	-0.020	33.700	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	523	HOH	0	-0.006	-0.003	56.522	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	526	HOH	0	-0.049	-0.036	45.800	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	527	HOH	0	-0.044	-0.046	31.910	-0.062	-0.062	0.000	0.000	0.000	0.000
311	A	535	HOH	0	-0.063	-0.067	6.982	-0.264	-0.264	0.000	0.000	0.000	0.000
312	A	536	HOH	0	-0.048	-0.029	49.157	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	540	HOH	0	-0.013	-0.037	23.047	-0.157	-0.157	0.000	0.000	0.000	0.000
314	A	545	HOH	0	0.030	0.025	13.083	-0.487	-0.487	0.000	0.000	0.000	0.000
315	A	548	HOH	0	-0.059	-0.054	22.295	0.150	0.150	0.000	0.000	0.000	0.000
316	A	551	HOH	0	-0.058	-0.045	30.843	0.115	0.115	0.000	0.000	0.000	0.000
317	A	555	HOH	0	-0.028	-0.034	57.142	-0.041	-0.041	0.000	0.000	0.000	0.000
318	A	560	HOH	0	-0.027	-0.034	24.743	-0.084	-0.084	0.000	0.000	0.000	0.000
319	A	562	HOH	0	-0.039	-0.035	57.988	0.017	0.017	0.000	0.000	0.000	0.000
320	A	564	HOH	0	-0.003	0.002	11.078	-0.535	-0.535	0.000	0.000	0.000	0.000
321	A	565	HOH	0	-0.028	-0.034	56.707	0.010	0.010	0.000	0.000	0.000	0.000
322	A	567	HOH	0	-0.018	-0.016	10.738	0.149	0.149	0.000	0.000	0.000	0.000
323	A	575	HOH	0	-0.016	-0.008	12.353	-0.050	-0.050	0.000	0.000	0.000	0.000
324	A	579	HOH	0	-0.006	-0.012	45.382	-0.036	-0.036	0.000	0.000	0.000	0.000
325	A	582	HOH	0	-0.029	-0.050	41.568	-0.074	-0.074	0.000	0.000	0.000	0.000
326	A	583	HOH	0	-0.035	-0.037	38.865	-0.087	-0.087	0.000	0.000	0.000	0.000
327	A	586	HOH	0	-0.019	-0.017	31.343	0.060	0.060	0.000	0.000	0.000	0.000
328	A	588	HOH	0	-0.002	-0.012	16.381	0.440	0.440	0.000	0.000	0.000	0.000
329	A	590	HOH	0	-0.023	-0.036	36.224	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	594	HOH	0	-0.059	-0.055	57.125	0.002	0.002	0.000	0.000	0.000	0.000
331	A	596	HOH	0	-0.039	-0.035	55.875	0.040	0.040	0.000	0.000	0.000	0.000
332	A	598	HOH	0	-0.036	-0.019	35.923	0.063	0.063	0.000	0.000	0.000	0.000
333	A	600	HOH	0	-0.021	-0.020	18.253	-0.048	-0.048	0.000	0.000	0.000	0.000
334	A	601	HOH	0	-0.014	-0.021	38.795	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	602	HOH	0	0.005	0.002	45.046	0.064	0.064	0.000	0.000	0.000	0.000
336	A	612	HOH	0	-0.001	-0.008	24.789	0.193	0.193	0.000	0.000	0.000	0.000
337	A	617	HOH	0	-0.025	-0.021	8.839	0.988	0.988	0.000	0.000	0.000	0.000
338	A	624	HOH	0	0.009	0.003	11.986	0.328	0.328	0.000	0.000	0.000	0.000
339	A	630	HOH	0	-0.012	-0.004	56.809	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	633	HOH	0	-0.049	-0.049	57.799	0.010	0.010	0.000	0.000	0.000	0.000
341	A	635	HOH	0	-0.005	-0.009	12.384	-0.817	-0.817	0.000	0.000	0.000	0.000
342	A	637	HOH	0	-0.042	-0.043	13.374	-0.338	-0.338	0.000	0.000	0.000	0.000
343	A	641	HOH	0	-0.015	-0.024	23.354	-0.142	-0.142	0.000	0.000	0.000	0.000
344	A	643	HOH	0	-0.026	-0.022	19.595	0.204	0.204	0.000	0.000	0.000	0.000
345	A	646	HOH	0	0.003	0.003	10.473	0.580	0.580	0.000	0.000	0.000	0.000
346	A	648	HOH	0	0.000	-0.004	36.477	0.118	0.118	0.000	0.000	0.000	0.000
347	A	651	HOH	0	0.014	0.006	51.737	0.009	0.009	0.000	0.000	0.000	0.000
348	A	656	HOH	0	-0.023	-0.017	56.239	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	661	HOH	0	-0.001	-0.004	18.133	-0.428	-0.428	0.000	0.000	0.000	0.000
350	A	662	HOH	0	0.047	0.010	47.915	-0.023	-0.023	0.000	0.000	0.000	0.000
351	A	669	HOH	0	0.030	0.018	50.721	0.029	0.029	0.000	0.000	0.000	0.000
352	A	679	HOH	0	-0.049	-0.031	21.315	0.175	0.175	0.000	0.000	0.000	0.000
353	A	681	HOH	0	-0.030	-0.029	46.919	0.065	0.065	0.000	0.000	0.000	0.000
354	A	686	HOH	0	-0.003	-0.014	52.326	-0.033	-0.033	0.000	0.000	0.000	0.000
355	A	687	HOH	0	0.005	-0.007	16.584	-0.092	-0.092	0.000	0.000	0.000	0.000
356	A	688	HOH	0	-0.013	-0.013	37.764	0.037	0.037	0.000	0.000	0.000	0.000
357	A	693	HOH	0	-0.024	-0.028	19.929	0.289	0.289	0.000	0.000	0.000	0.000
358	A	697	HOH	0	0.003	-0.007	39.523	0.071	0.071	0.000	0.000	0.000	0.000
359	A	703	HOH	0	-0.041	-0.035	10.108	0.319	0.319	0.000	0.000	0.000	0.000
360	A	714	HOH	0	0.021	0.011	49.650	0.028	0.028	0.000	0.000	0.000	0.000
361	A	738	HOH	0	-0.023	-0.028	34.976	0.041	0.041	0.000	0.000	0.000	0.000
362	A	740	HOH	0	0.006	0.002	17.961	0.259	0.259	0.000	0.000	0.000	0.000
363	A	742	HOH	0	-0.049	-0.039	47.507	0.052	0.052	0.000	0.000	0.000	0.000
364	A	745	HOH	0	-0.008	-0.010	3.700	1.318	1.523	0.004	-0.082	-0.127	0.000
365	A	754	HOH	0	-0.033	-0.026	35.310	-0.029	-0.029	0.000	0.000	0.000	0.000
366	A	758	HOH	0	-0.038	-0.022	21.568	0.171	0.171	0.000	0.000	0.000	0.000
367	A	769	HOH	0	-0.019	-0.021	37.682	-0.044	-0.044	0.000	0.000	0.000	0.000
368	A	774	HOH	0	0.004	0.000	37.121	0.124	0.124	0.000	0.000	0.000	0.000
369	A	777	HOH	0	-0.031	-0.022	40.347	0.046	0.046	0.000	0.000	0.000	0.000
370	A	791	HOH	0	0.033	0.014	5.503	-0.460	-0.460	0.000	0.000	0.000	0.000
371	A	801	HOH	0	-0.023	-0.024	50.470	-0.023	-0.023	0.000	0.000	0.000	0.000
372	A	809	HOH	0	0.006	-0.002	55.183	-0.054	-0.054	0.000	0.000	0.000	0.000
373	A	821	HOH	0	-0.024	-0.024	6.664	0.069	0.069	0.000	0.000	0.000	0.000
374	A	822	HOH	0	0.025	0.024	6.182	-0.284	-0.284	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #375(A:404:NZD )