FMO DATABASE

FMODB ID: Q86VY

Calculation Name: 6XIP-AB-Xray154

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 6XIP

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-08-31

Reference: .Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. 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	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	307
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2345822.846983
FMO2-HF: Nuclear repulsion	2262537.211257
FMO2-HF: Total energy	-83285.635726
FMO2-MP2: Total energy	-83519.286785

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ASN )

Summations of interaction energy for fragment #1(A:-1:ASN )

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.
-17.411	-22.208	20.201	-7.728	-7.674	-0.035

Interaction energy analysis for fragmet #1(A:-1:ASN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.887 / q_NPA : 0.927

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].
3	A	1	SER	0	0.039	0.008	3.216	1.990	4.399	0.003	-0.995	-1.417	-0.002
4	A	2	LYS	1	0.905	0.977	2.946	47.493	48.540	0.170	-0.317	-0.900	-0.002
5	A	3	MET	0	0.021	0.033	3.995	8.091	8.669	0.002	-0.152	-0.428	0.000
6	A	4	SER	0	0.032	0.006	5.945	5.369	5.369	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.862	-0.895	7.925	-29.935	-29.935	0.000	0.000	0.000	0.000
8	A	6	VAL	0	0.012	0.011	7.840	3.673	3.673	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.890	0.952	8.082	30.601	30.601	0.000	0.000	0.000	0.000
10	A	8	CYS	0	-0.022	-0.007	11.705	2.812	2.812	0.000	0.000	0.000	0.000
11	A	9	THR	0	-0.010	-0.028	12.458	2.026	2.026	0.000	0.000	0.000	0.000
12	A	10	SER	0	0.000	-0.003	13.984	1.668	1.668	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.020	0.020	15.807	1.366	1.366	0.000	0.000	0.000	0.000
14	A	12	VAL	0	0.010	0.000	17.790	1.209	1.209	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.003	0.005	17.861	0.952	0.952	0.000	0.000	0.000	0.000
16	A	14	LEU	0	0.024	0.016	19.913	0.783	0.783	0.000	0.000	0.000	0.000
17	A	15	SER	0	-0.003	0.012	21.837	0.821	0.821	0.000	0.000	0.000	0.000
18	A	16	VAL	0	0.020	-0.014	22.857	0.745	0.745	0.000	0.000	0.000	0.000
19	A	17	LEU	0	0.061	0.030	22.675	0.673	0.673	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.018	0.011	25.960	0.189	0.189	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.031	0.067	27.710	0.372	0.372	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.045	-0.007	27.349	0.441	0.441	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.887	0.933	30.736	9.074	9.074	0.000	0.000	0.000	0.000
24	A	22	VAL	0	0.077	0.039	27.377	0.288	0.288	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.843	-0.930	29.609	-10.070	-10.070	0.000	0.000	0.000	0.000
26	A	24	SER	0	-0.051	-0.015	30.805	0.215	0.215	0.000	0.000	0.000	0.000
27	A	25	SER	0	0.026	0.053	31.837	0.295	0.295	0.000	0.000	0.000	0.000
28	A	26	SER	0	0.020	0.008	31.183	-0.269	-0.269	0.000	0.000	0.000	0.000
29	A	27	LYS	1	1.013	1.002	30.290	8.237	8.237	0.000	0.000	0.000	0.000
30	A	28	LEU	0	0.052	0.033	26.736	-0.294	-0.294	0.000	0.000	0.000	0.000
31	A	29	TRP	0	0.002	0.005	25.445	-0.502	-0.502	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.029	0.014	25.637	-0.413	-0.413	0.000	0.000	0.000	0.000
33	A	31	GLN	0	0.008	0.011	24.090	-0.552	-0.552	0.000	0.000	0.000	0.000
34	A	32	CYS	0	-0.011	-0.002	22.059	-0.612	-0.612	0.000	0.000	0.000	0.000
35	A	33	VAL	0	0.005	0.004	20.799	-0.749	-0.749	0.000	0.000	0.000	0.000
36	A	34	GLN	0	-0.058	-0.011	19.082	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	35	LEU	0	-0.016	-0.005	17.641	-0.640	-0.640	0.000	0.000	0.000	0.000
38	A	36	HIS	0	0.021	0.002	16.084	-1.062	-1.062	0.000	0.000	0.000	0.000
39	A	37	ASN	0	0.024	0.024	15.684	-1.279	-1.279	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.798	-0.896	14.632	-16.084	-16.084	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.043	-0.008	10.914	-1.462	-1.462	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.033	-0.027	10.747	-2.262	-2.262	0.000	0.000	0.000	0.000
43	A	41	LEU	0	-0.052	-0.023	11.882	-1.028	-1.028	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.003	0.050	8.468	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.928	0.969	8.054	16.818	16.818	0.000	0.000	0.000	0.000
46	A	44	ASP	-1	-0.881	-0.953	4.110	-31.347	-31.225	-0.001	-0.015	-0.105	0.000
47	A	45	THR	0	-0.036	-0.054	2.321	-1.841	-0.262	2.076	-1.382	-2.272	0.011
48	A	46	THR	0	0.030	0.037	4.787	1.174	1.232	-0.001	-0.009	-0.048	0.000
49	A	47	GLU	-1	-0.770	-0.878	7.595	-19.164	-19.164	0.000	0.000	0.000	0.000
50	A	48	ALA	0	-0.027	-0.023	7.556	1.380	1.380	0.000	0.000	0.000	0.000
51	A	49	PHE	0	0.004	-0.026	5.845	0.679	0.679	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.833	-0.915	10.354	-17.427	-17.427	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.848	0.909	12.638	16.987	16.987	0.000	0.000	0.000	0.000
54	A	52	MET	0	-0.035	-0.015	12.884	1.059	1.059	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.038	0.025	14.253	0.900	0.900	0.000	0.000	0.000	0.000
56	A	54	SER	0	0.010	0.011	16.449	0.726	0.726	0.000	0.000	0.000	0.000
57	A	55	LEU	0	0.003	0.011	17.443	0.715	0.715	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.019	-0.021	17.473	0.619	0.619	0.000	0.000	0.000	0.000
59	A	57	SER	0	-0.011	-0.017	19.818	0.799	0.799	0.000	0.000	0.000	0.000
60	A	58	VAL	0	0.047	0.018	22.209	0.616	0.616	0.000	0.000	0.000	0.000
61	A	59	LEU	0	-0.016	-0.013	22.393	0.459	0.459	0.000	0.000	0.000	0.000
62	A	60	LEU	0	-0.030	-0.017	21.212	0.381	0.381	0.000	0.000	0.000	0.000
63	A	61	SER	0	-0.052	0.000	25.303	0.471	0.471	0.000	0.000	0.000	0.000
64	A	62	MET	0	-0.067	-0.029	27.979	0.314	0.314	0.000	0.000	0.000	0.000
65	A	63	GLN	0	0.074	0.031	30.118	-0.122	-0.122	0.000	0.000	0.000	0.000
66	A	64	GLY	0	0.004	0.013	32.365	0.197	0.197	0.000	0.000	0.000	0.000
67	A	65	ALA	0	-0.036	-0.002	30.305	0.080	0.080	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.063	-0.043	26.310	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.853	-0.925	29.315	-9.745	-9.745	0.000	0.000	0.000	0.000
70	A	68	ILE	0	-0.057	-0.025	22.736	-0.260	-0.260	0.000	0.000	0.000	0.000
71	A	69	ASN	0	-0.002	-0.010	25.720	-0.541	-0.541	0.000	0.000	0.000	0.000
72	A	70	LYS	0	-0.071	-0.003	24.222	1.424	1.424	0.000	0.000	0.000	0.000
73	B	78	ASP	0	0.044	0.025	37.546	-0.089	-0.089	0.000	0.000	0.000	0.000
74	B	79	LYS	1	1.047	1.001	36.357	7.898	7.898	0.000	0.000	0.000	0.000
75	B	80	ARG	1	0.921	0.974	33.035	9.061	9.061	0.000	0.000	0.000	0.000
76	B	81	ALA	0	0.057	0.032	32.696	-0.323	-0.323	0.000	0.000	0.000	0.000
77	B	82	LYS	1	0.943	0.984	32.244	8.446	8.446	0.000	0.000	0.000	0.000
78	B	83	VAL	0	0.014	0.021	28.737	-0.329	-0.329	0.000	0.000	0.000	0.000
79	B	84	THR	0	0.024	0.027	28.104	-0.292	-0.292	0.000	0.000	0.000	0.000
80	B	85	SER	0	0.010	0.020	27.436	-0.530	-0.530	0.000	0.000	0.000	0.000
81	B	86	ALA	0	-0.010	0.003	26.447	-0.397	-0.397	0.000	0.000	0.000	0.000
82	B	87	MET	0	0.013	0.037	23.187	-0.669	-0.669	0.000	0.000	0.000	0.000
83	B	88	GLN	0	0.025	0.002	22.533	-0.588	-0.588	0.000	0.000	0.000	0.000
84	B	89	THR	0	-0.009	-0.001	22.550	-0.405	-0.405	0.000	0.000	0.000	0.000
85	B	90	MET	0	-0.025	-0.001	18.979	-0.862	-0.862	0.000	0.000	0.000	0.000
86	B	91	LEU	0	0.017	0.007	17.554	-1.032	-1.032	0.000	0.000	0.000	0.000
87	B	92	PHE	0	0.067	0.023	17.472	-0.943	-0.943	0.000	0.000	0.000	0.000
88	B	93	THR	0	-0.007	-0.005	16.991	-0.473	-0.473	0.000	0.000	0.000	0.000
89	B	94	MET	0	-0.035	-0.007	12.696	-1.206	-1.206	0.000	0.000	0.000	0.000
90	B	95	LEU	0	0.058	0.024	12.985	-1.994	-1.994	0.000	0.000	0.000	0.000
91	B	96	ARG	1	0.951	0.988	13.384	15.245	15.245	0.000	0.000	0.000	0.000
92	B	97	LYS	1	0.872	0.936	10.685	24.576	24.576	0.000	0.000	0.000	0.000
93	B	98	LEU	0	-0.054	-0.026	8.382	-2.729	-2.729	0.000	0.000	0.000	0.000
94	B	99	ASP	-1	-0.808	-0.852	8.703	-25.727	-25.727	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.008	-0.009	8.760	0.696	0.696	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.858	-0.926	10.934	-19.099	-19.099	0.000	0.000	0.000	0.000
97	B	102	ALA	0	0.045	0.038	12.924	1.379	1.379	0.000	0.000	0.000	0.000
98	B	103	LEU	0	-0.018	-0.020	12.201	1.029	1.029	0.000	0.000	0.000	0.000
99	B	104	ASN	0	-0.029	-0.030	13.965	1.015	1.015	0.000	0.000	0.000	0.000
100	B	105	ASN	0	-0.019	0.005	16.715	1.096	1.096	0.000	0.000	0.000	0.000
101	B	106	ILE	0	0.021	0.012	18.204	0.735	0.735	0.000	0.000	0.000	0.000
102	B	107	ILE	0	-0.013	-0.005	17.205	0.674	0.674	0.000	0.000	0.000	0.000
103	B	108	ASN	0	-0.030	-0.029	19.506	0.674	0.674	0.000	0.000	0.000	0.000
104	B	109	ASN	0	0.029	0.017	22.593	0.853	0.853	0.000	0.000	0.000	0.000
105	B	110	ALA	0	-0.012	-0.004	24.082	0.462	0.462	0.000	0.000	0.000	0.000
106	B	111	ARG	1	0.812	0.916	22.953	12.554	12.554	0.000	0.000	0.000	0.000
107	B	112	ASP	-1	-0.873	-0.924	26.662	-10.734	-10.734	0.000	0.000	0.000	0.000
108	B	113	GLY	0	0.000	0.006	28.876	0.375	0.375	0.000	0.000	0.000	0.000
109	B	114	CYS	0	-0.041	-0.005	27.161	0.272	0.272	0.000	0.000	0.000	0.000
110	B	115	VAL	0	-0.007	0.004	26.673	-0.569	-0.569	0.000	0.000	0.000	0.000
111	B	116	PRO	0	-0.013	0.006	24.105	0.311	0.311	0.000	0.000	0.000	0.000
112	B	117	LEU	0	0.046	0.004	27.103	0.118	0.118	0.000	0.000	0.000	0.000
113	B	118	ASN	0	-0.051	-0.027	27.283	0.307	0.307	0.000	0.000	0.000	0.000
114	B	119	ILE	0	-0.015	-0.006	22.331	-0.302	-0.302	0.000	0.000	0.000	0.000
115	B	120	ILE	0	0.033	0.031	20.195	0.254	0.254	0.000	0.000	0.000	0.000
116	B	121	PRO	0	-0.058	-0.004	21.009	-0.598	-0.598	0.000	0.000	0.000	0.000
117	B	122	LEU	0	-0.004	-0.019	15.964	-0.201	-0.201	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.038	-0.027	19.215	-0.392	-0.392	0.000	0.000	0.000	0.000
119	B	124	THR	0	0.019	0.011	21.796	0.251	0.251	0.000	0.000	0.000	0.000
120	B	125	ALA	0	0.015	0.032	24.160	0.240	0.240	0.000	0.000	0.000	0.000
121	B	126	ALA	0	-0.071	-0.017	24.602	0.346	0.346	0.000	0.000	0.000	0.000
122	B	127	LYS	1	0.938	0.962	26.671	8.811	8.811	0.000	0.000	0.000	0.000
123	B	128	LEU	0	-0.017	0.014	24.160	-0.328	-0.328	0.000	0.000	0.000	0.000
124	B	129	MET	0	-0.029	-0.005	27.687	0.346	0.346	0.000	0.000	0.000	0.000
125	B	130	VAL	0	0.017	0.002	26.442	-0.300	-0.300	0.000	0.000	0.000	0.000
126	B	131	VAL	0	-0.001	0.014	29.599	0.324	0.324	0.000	0.000	0.000	0.000
127	B	132	ILE	0	0.011	-0.011	29.720	-0.350	-0.350	0.000	0.000	0.000	0.000
128	B	133	PRO	0	0.004	-0.001	31.669	0.341	0.341	0.000	0.000	0.000	0.000
129	B	134	ASP	-1	-0.827	-0.889	33.814	-8.875	-8.875	0.000	0.000	0.000	0.000
130	B	135	TYR	0	0.052	0.012	34.630	-0.181	-0.181	0.000	0.000	0.000	0.000
131	B	136	ASN	0	-0.015	-0.021	33.033	-0.008	-0.008	0.000	0.000	0.000	0.000
132	B	137	THR	0	-0.022	-0.028	28.975	-0.376	-0.376	0.000	0.000	0.000	0.000
133	B	138	TYR	0	0.035	0.016	30.176	-0.272	-0.272	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.922	0.955	31.461	8.606	8.606	0.000	0.000	0.000	0.000
135	B	140	ASN	0	-0.036	-0.004	27.482	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	141	THR	0	-0.045	-0.029	25.978	-0.380	-0.380	0.000	0.000	0.000	0.000
137	B	142	CYS	0	-0.038	0.001	27.536	-0.176	-0.176	0.000	0.000	0.000	0.000
138	B	143	ASP	-1	-0.934	-0.949	29.515	-9.299	-9.299	0.000	0.000	0.000	0.000
139	B	144	GLY	0	0.038	0.012	31.243	-0.041	-0.041	0.000	0.000	0.000	0.000
140	B	145	THR	0	-0.012	-0.013	33.008	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	146	THR	0	0.004	0.022	26.616	-0.152	-0.152	0.000	0.000	0.000	0.000
142	B	147	PHE	0	0.009	0.001	25.929	0.001	0.001	0.000	0.000	0.000	0.000
143	B	148	THR	0	0.014	-0.005	21.833	-0.383	-0.383	0.000	0.000	0.000	0.000
144	B	149	TYR	0	0.001	-0.023	22.056	-0.011	-0.011	0.000	0.000	0.000	0.000
145	B	150	ALA	0	0.002	0.000	18.192	-0.172	-0.172	0.000	0.000	0.000	0.000
146	B	151	SER	0	-0.037	-0.029	15.196	-0.867	-0.867	0.000	0.000	0.000	0.000
147	B	152	ALA	0	-0.012	0.010	16.967	-0.357	-0.357	0.000	0.000	0.000	0.000
148	B	153	LEU	0	0.020	0.011	19.517	0.372	0.372	0.000	0.000	0.000	0.000
149	B	154	TRP	0	-0.034	-0.031	21.038	0.113	0.113	0.000	0.000	0.000	0.000
150	B	155	GLU	-1	-0.876	-0.926	25.941	-9.418	-9.418	0.000	0.000	0.000	0.000
151	B	156	ILE	0	0.016	-0.006	29.495	0.072	0.072	0.000	0.000	0.000	0.000
152	B	157	GLN	0	-0.098	-0.040	32.017	0.404	0.404	0.000	0.000	0.000	0.000
153	B	158	GLN	0	-0.013	-0.017	34.750	0.224	0.224	0.000	0.000	0.000	0.000
154	B	159	VAL	0	0.041	0.025	35.015	-0.289	-0.289	0.000	0.000	0.000	0.000
155	B	160	VAL	0	-0.039	-0.011	37.211	0.214	0.214	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.677	-0.822	38.732	-7.143	-7.143	0.000	0.000	0.000	0.000
157	B	162	ALA	0	-0.008	0.020	41.118	-0.035	-0.035	0.000	0.000	0.000	0.000
158	B	163	ASP	-1	-0.941	-0.959	41.993	-6.570	-6.570	0.000	0.000	0.000	0.000
159	B	164	SER	0	-0.093	-0.067	41.999	0.106	0.106	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.876	0.947	43.081	6.418	6.418	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.019	-0.002	40.413	-0.145	-0.145	0.000	0.000	0.000	0.000
162	B	167	VAL	0	0.036	0.028	40.314	0.159	0.159	0.000	0.000	0.000	0.000
163	B	168	GLN	0	-0.031	-0.013	40.657	-0.283	-0.283	0.000	0.000	0.000	0.000
164	B	169	LEU	0	0.053	0.009	36.047	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	170	SER	0	-0.025	-0.009	39.652	-0.041	-0.041	0.000	0.000	0.000	0.000
166	B	171	GLU	-1	-0.808	-0.859	42.463	-6.689	-6.689	0.000	0.000	0.000	0.000
167	B	172	ILE	0	0.016	0.026	37.140	0.036	0.036	0.000	0.000	0.000	0.000
168	B	173	SER	0	0.003	0.002	39.183	-0.157	-0.157	0.000	0.000	0.000	0.000
169	B	174	MET	0	0.005	-0.012	38.482	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	175	ASP	-1	-0.893	-0.951	41.459	-6.697	-6.697	0.000	0.000	0.000	0.000
171	B	176	ASN	0	-0.098	-0.062	44.284	0.263	0.263	0.000	0.000	0.000	0.000
172	B	177	SER	0	0.039	0.018	40.379	-0.016	-0.016	0.000	0.000	0.000	0.000
173	B	178	PRO	0	-0.056	-0.025	42.635	-0.029	-0.029	0.000	0.000	0.000	0.000
174	B	179	ASN	0	-0.052	-0.020	45.102	0.132	0.132	0.000	0.000	0.000	0.000
175	B	180	LEU	0	-0.032	0.000	41.113	0.056	0.056	0.000	0.000	0.000	0.000
176	B	181	ALA	0	0.028	0.017	43.826	-0.029	-0.029	0.000	0.000	0.000	0.000
177	B	182	TRP	0	-0.052	-0.009	35.846	-0.253	-0.253	0.000	0.000	0.000	0.000
178	B	183	PRO	0	-0.029	-0.032	36.193	0.121	0.121	0.000	0.000	0.000	0.000
179	B	184	LEU	0	0.017	0.014	35.942	0.145	0.145	0.000	0.000	0.000	0.000
180	B	185	ILE	0	0.005	0.006	33.687	-0.300	-0.300	0.000	0.000	0.000	0.000
181	B	186	VAL	0	0.011	0.016	31.139	0.246	0.246	0.000	0.000	0.000	0.000
182	B	187	THR	0	-0.038	-0.026	31.633	-0.292	-0.292	0.000	0.000	0.000	0.000
183	B	188	ALA	0	0.014	0.001	28.339	0.150	0.150	0.000	0.000	0.000	0.000
184	B	189	LEU	0	-0.023	-0.011	28.298	-0.050	-0.050	0.000	0.000	0.000	0.000
185	B	190	ARG	1	0.884	0.962	17.040	13.986	13.986	0.000	0.000	0.000	0.000
186	B	191	ALA	0	0.069	0.044	24.171	0.290	0.290	0.000	0.000	0.000	0.000
187	B	192	ASN	-1	-0.855	-0.918	20.289	-13.246	-13.246	0.000	0.000	0.000	0.000
188	A	101	HOH	0	-0.019	-0.040	28.794	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	102	HOH	0	-0.056	-0.056	11.659	-0.120	-0.120	0.000	0.000	0.000	0.000
190	A	103	HOH	0	0.003	-0.022	32.578	0.000	0.000	0.000	0.000	0.000	0.000
191	A	104	HOH	0	0.029	0.022	1.748	-22.534	-33.124	17.952	-4.858	-2.504	-0.042
192	A	105	HOH	0	-0.017	-0.022	30.611	0.111	0.111	0.000	0.000	0.000	0.000
193	A	106	HOH	0	-0.014	-0.019	20.921	0.066	0.066	0.000	0.000	0.000	0.000
194	A	107	HOH	0	0.001	0.007	27.381	0.011	0.011	0.000	0.000	0.000	0.000
195	A	108	HOH	0	-0.038	-0.040	30.263	0.104	0.104	0.000	0.000	0.000	0.000
196	A	109	HOH	0	-0.064	-0.047	12.639	0.307	0.307	0.000	0.000	0.000	0.000
197	A	110	HOH	0	0.033	0.028	17.062	-0.121	-0.121	0.000	0.000	0.000	0.000
198	A	111	HOH	0	-0.010	-0.013	6.000	-3.673	-3.673	0.000	0.000	0.000	0.000
199	A	112	HOH	0	-0.005	-0.016	30.096	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	113	HOH	0	0.014	0.002	29.183	0.099	0.099	0.000	0.000	0.000	0.000
201	A	114	HOH	0	-0.034	-0.025	24.434	0.151	0.151	0.000	0.000	0.000	0.000
202	A	115	HOH	0	0.021	0.016	7.490	0.470	0.470	0.000	0.000	0.000	0.000
203	A	116	HOH	0	0.030	0.009	30.860	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	117	HOH	0	-0.054	-0.044	25.159	-0.139	-0.139	0.000	0.000	0.000	0.000
205	A	118	HOH	0	-0.024	-0.020	27.575	0.136	0.136	0.000	0.000	0.000	0.000
206	A	119	HOH	0	-0.048	-0.044	8.327	-0.615	-0.615	0.000	0.000	0.000	0.000
207	A	120	HOH	0	-0.004	-0.014	16.605	0.308	0.308	0.000	0.000	0.000	0.000
208	A	121	HOH	0	0.040	0.032	19.254	0.044	0.044	0.000	0.000	0.000	0.000
209	A	122	HOH	0	-0.046	-0.027	31.206	0.083	0.083	0.000	0.000	0.000	0.000
210	A	123	HOH	0	-0.018	-0.031	19.016	-0.151	-0.151	0.000	0.000	0.000	0.000
211	A	124	HOH	0	0.021	0.003	27.588	-0.121	-0.121	0.000	0.000	0.000	0.000
212	A	125	HOH	0	-0.035	-0.028	29.940	0.144	0.144	0.000	0.000	0.000	0.000
213	A	126	HOH	0	0.104	0.103	30.732	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	127	HOH	0	-0.029	-0.018	33.572	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	128	HOH	0	0.002	0.003	21.603	0.231	0.231	0.000	0.000	0.000	0.000
216	A	129	HOH	0	0.008	0.011	35.471	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	130	HOH	0	-0.009	-0.038	26.244	0.163	0.163	0.000	0.000	0.000	0.000
218	A	131	HOH	0	0.009	0.011	33.937	0.032	0.032	0.000	0.000	0.000	0.000
219	A	132	HOH	0	0.022	0.011	23.689	0.085	0.085	0.000	0.000	0.000	0.000
220	A	133	HOH	0	-0.002	-0.006	21.164	0.241	0.241	0.000	0.000	0.000	0.000
221	A	134	HOH	0	-0.038	-0.020	11.655	-0.316	-0.316	0.000	0.000	0.000	0.000
222	A	135	HOH	0	-0.014	-0.005	23.557	-0.123	-0.123	0.000	0.000	0.000	0.000
223	A	136	HOH	0	0.008	0.007	34.204	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	137	HOH	0	-0.016	-0.006	32.227	0.078	0.078	0.000	0.000	0.000	0.000
225	A	138	HOH	0	0.026	0.012	27.782	-0.170	-0.170	0.000	0.000	0.000	0.000
226	A	139	HOH	0	0.020	0.007	19.485	0.080	0.080	0.000	0.000	0.000	0.000
227	A	140	HOH	0	-0.005	-0.005	32.897	0.074	0.074	0.000	0.000	0.000	0.000
228	A	141	HOH	0	-0.011	-0.008	21.779	0.249	0.249	0.000	0.000	0.000	0.000
229	A	142	HOH	0	-0.007	-0.005	28.000	-0.076	-0.076	0.000	0.000	0.000	0.000
230	A	143	HOH	0	0.030	0.015	9.574	-0.761	-0.761	0.000	0.000	0.000	0.000
231	A	144	HOH	0	-0.004	-0.005	22.004	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	145	HOH	0	0.002	-0.003	19.558	-0.151	-0.151	0.000	0.000	0.000	0.000
233	A	146	HOH	0	-0.033	-0.031	24.757	-0.059	-0.059	0.000	0.000	0.000	0.000
234	A	147	HOH	0	0.001	0.000	11.877	-0.609	-0.609	0.000	0.000	0.000	0.000
235	B	301	HOH	0	-0.024	-0.033	25.635	-0.134	-0.134	0.000	0.000	0.000	0.000
236	B	302	HOH	0	-0.030	-0.031	19.477	0.124	0.124	0.000	0.000	0.000	0.000
237	B	303	HOH	0	-0.024	-0.016	35.164	0.025	0.025	0.000	0.000	0.000	0.000
238	B	304	HOH	0	-0.042	-0.049	39.409	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	305	HOH	0	-0.060	-0.052	14.433	0.623	0.623	0.000	0.000	0.000	0.000
240	B	306	HOH	0	-0.030	-0.038	45.623	0.056	0.056	0.000	0.000	0.000	0.000
241	B	307	HOH	0	-0.003	0.004	27.136	-0.189	-0.189	0.000	0.000	0.000	0.000
242	B	308	HOH	0	-0.051	-0.049	25.266	0.006	0.006	0.000	0.000	0.000	0.000
243	B	309	HOH	0	-0.012	-0.016	29.891	0.168	0.168	0.000	0.000	0.000	0.000
244	B	310	HOH	0	-0.051	-0.059	46.529	0.011	0.011	0.000	0.000	0.000	0.000
245	B	311	HOH	0	0.009	0.013	36.027	-0.062	-0.062	0.000	0.000	0.000	0.000
246	B	312	HOH	0	-0.035	-0.022	10.603	-1.004	-1.004	0.000	0.000	0.000	0.000
247	B	313	HOH	0	-0.028	-0.021	23.607	-0.036	-0.036	0.000	0.000	0.000	0.000
248	B	314	HOH	0	-0.036	-0.028	28.419	-0.086	-0.086	0.000	0.000	0.000	0.000
249	B	315	HOH	0	-0.035	-0.034	16.578	0.464	0.464	0.000	0.000	0.000	0.000
250	B	316	HOH	0	-0.017	-0.021	32.900	0.017	0.017	0.000	0.000	0.000	0.000
251	B	317	HOH	0	-0.018	-0.011	27.082	-0.093	-0.093	0.000	0.000	0.000	0.000
252	B	318	HOH	0	-0.002	-0.007	40.886	-0.038	-0.038	0.000	0.000	0.000	0.000
253	B	319	HOH	0	-0.061	-0.042	44.923	0.055	0.055	0.000	0.000	0.000	0.000
254	B	320	HOH	0	-0.029	-0.064	23.405	-0.145	-0.145	0.000	0.000	0.000	0.000
255	B	321	HOH	0	-0.073	-0.050	10.610	0.099	0.099	0.000	0.000	0.000	0.000
256	B	322	HOH	0	-0.024	-0.024	23.760	-0.184	-0.184	0.000	0.000	0.000	0.000
257	B	323	HOH	0	-0.012	-0.013	44.695	-0.038	-0.038	0.000	0.000	0.000	0.000
258	B	324	HOH	0	0.020	0.023	29.496	0.106	0.106	0.000	0.000	0.000	0.000
259	B	325	HOH	0	-0.041	-0.029	40.990	0.033	0.033	0.000	0.000	0.000	0.000
260	B	326	HOH	0	-0.024	-0.021	24.116	-0.177	-0.177	0.000	0.000	0.000	0.000
261	B	327	HOH	0	0.043	0.026	41.314	-0.097	-0.097	0.000	0.000	0.000	0.000
262	B	328	HOH	0	-0.029	-0.039	31.415	0.133	0.133	0.000	0.000	0.000	0.000
263	B	329	HOH	0	-0.014	-0.013	13.103	-0.378	-0.378	0.000	0.000	0.000	0.000
264	B	330	HOH	0	0.023	0.014	10.935	-0.434	-0.434	0.000	0.000	0.000	0.000
265	B	331	HOH	0	0.031	0.027	15.016	0.334	0.334	0.000	0.000	0.000	0.000
266	B	332	HOH	0	0.022	0.018	37.100	-0.094	-0.094	0.000	0.000	0.000	0.000
267	B	333	HOH	0	-0.034	-0.026	33.275	0.094	0.094	0.000	0.000	0.000	0.000
268	B	334	HOH	0	-0.040	-0.034	35.697	0.060	0.060	0.000	0.000	0.000	0.000
269	B	335	HOH	0	-0.133	-0.108	31.680	0.106	0.106	0.000	0.000	0.000	0.000
270	B	336	HOH	0	0.014	0.010	19.649	-0.159	-0.159	0.000	0.000	0.000	0.000
271	B	337	HOH	0	0.039	0.026	20.683	-0.069	-0.069	0.000	0.000	0.000	0.000
272	B	338	HOH	0	0.057	0.038	10.056	-0.572	-0.572	0.000	0.000	0.000	0.000
273	B	339	HOH	0	-0.011	-0.005	34.096	0.135	0.135	0.000	0.000	0.000	0.000
274	B	340	HOH	0	0.038	0.022	28.622	-0.029	-0.029	0.000	0.000	0.000	0.000
275	B	341	HOH	0	-0.038	-0.037	7.000	-2.152	-2.152	0.000	0.000	0.000	0.000
276	B	342	HOH	0	-0.032	-0.017	32.680	0.124	0.124	0.000	0.000	0.000	0.000
277	B	343	HOH	0	0.029	0.033	6.969	-0.493	-0.493	0.000	0.000	0.000	0.000
278	B	344	HOH	0	0.024	0.050	24.109	-0.137	-0.137	0.000	0.000	0.000	0.000
279	B	345	HOH	0	-0.032	-0.018	46.529	0.021	0.021	0.000	0.000	0.000	0.000
280	B	346	HOH	0	-0.030	-0.015	32.107	0.129	0.129	0.000	0.000	0.000	0.000
281	B	347	HOH	0	-0.017	-0.017	17.638	0.406	0.406	0.000	0.000	0.000	0.000
282	B	348	HOH	0	0.017	0.012	20.562	0.029	0.029	0.000	0.000	0.000	0.000
283	B	349	HOH	0	-0.013	-0.009	46.583	-0.019	-0.019	0.000	0.000	0.000	0.000
284	B	350	HOH	0	0.010	0.007	16.050	0.002	0.002	0.000	0.000	0.000	0.000
285	B	351	HOH	0	0.014	0.009	30.684	0.023	0.023	0.000	0.000	0.000	0.000
286	B	352	HOH	0	-0.024	-0.008	15.492	0.090	0.090	0.000	0.000	0.000	0.000
287	B	353	HOH	0	0.003	0.005	9.965	-0.655	-0.655	0.000	0.000	0.000	0.000
288	B	354	HOH	0	0.009	0.007	20.110	-0.150	-0.150	0.000	0.000	0.000	0.000
289	B	355	HOH	0	-0.004	-0.005	21.522	-0.062	-0.062	0.000	0.000	0.000	0.000
290	B	356	HOH	0	0.033	0.015	39.271	-0.038	-0.038	0.000	0.000	0.000	0.000
291	B	357	HOH	0	0.018	0.007	36.148	0.071	0.071	0.000	0.000	0.000	0.000
292	B	358	HOH	0	0.002	-0.003	28.118	0.015	0.015	0.000	0.000	0.000	0.000
293	B	359	HOH	0	0.027	0.013	27.586	-0.061	-0.061	0.000	0.000	0.000	0.000
294	B	360	HOH	0	0.000	-0.013	20.897	0.036	0.036	0.000	0.000	0.000	0.000
295	B	361	HOH	0	0.033	0.015	34.248	0.094	0.094	0.000	0.000	0.000	0.000
296	B	362	HOH	0	0.018	0.006	38.367	0.018	0.018	0.000	0.000	0.000	0.000
297	B	363	HOH	0	-0.004	-0.008	19.084	0.246	0.246	0.000	0.000	0.000	0.000
298	B	364	HOH	0	0.022	0.006	11.755	-0.341	-0.341	0.000	0.000	0.000	0.000
299	B	365	HOH	0	0.006	-0.005	33.790	0.094	0.094	0.000	0.000	0.000	0.000
300	B	366	HOH	0	-0.031	-0.044	33.471	0.076	0.076	0.000	0.000	0.000	0.000
301	B	367	HOH	0	0.000	0.000	48.232	0.024	0.024	0.000	0.000	0.000	0.000
302	B	368	HOH	0	0.005	0.002	32.180	0.084	0.084	0.000	0.000	0.000	0.000
303	B	369	HOH	0	0.046	0.043	48.358	-0.031	-0.031	0.000	0.000	0.000	0.000
304	B	370	HOH	0	0.011	-0.013	32.005	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	371	HOH	0	-0.004	-0.001	21.199	-0.234	-0.234	0.000	0.000	0.000	0.000
306	B	372	HOH	0	0.039	0.017	31.710	-0.043	-0.043	0.000	0.000	0.000	0.000
307	B	373	HOH	0	-0.008	0.008	32.856	0.123	0.123	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ASN )