FMO DATABASE

FMODB ID: 144JZ

Calculation Name: 7RBR-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 7RBR

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	368
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4766426.521819
FMO2-HF: Nuclear repulsion	4635820.775123
FMO2-HF: Total energy	-130605.746697
FMO2-MP2: Total energy	-130977.885017

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:3:ARG )

Summations of interaction energy for fragment #1(A:3:ARG )

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.
-28.224	-25.87	7.059	-3.151	-6.261	-0.018

Interaction energy analysis for fragmet #1(A:3:ARG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.978 / q_NPA : 0.990

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	5	ILE	0	-0.061	-0.015	3.791	-3.704	-1.334	-0.019	-1.151	-1.200	0.004
4	A	6	LYS	1	0.890	0.935	5.962	24.750	24.750	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.017	-0.013	9.702	-0.637	-0.637	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.010	0.012	12.156	0.303	0.303	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.032	0.013	15.336	-0.218	-0.218	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.023	0.008	17.689	0.552	0.552	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.040	0.023	21.492	-0.254	-0.254	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.716	-0.817	24.672	-10.985	-10.985	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.098	-0.048	22.880	-0.252	-0.252	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.040	-0.013	24.697	0.050	0.050	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.049	-0.035	25.007	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.043	-0.015	19.707	-0.362	-0.362	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.022	-0.019	19.115	-0.221	-0.221	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.036	-0.033	14.042	-0.741	-0.741	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.007	0.009	12.843	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.014	-0.014	7.371	-1.172	-1.172	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.007	0.016	6.826	0.897	0.897	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.766	-0.877	4.436	-43.644	-43.511	-0.001	-0.025	-0.106	0.000
21	A	23	MET	0	-0.043	-0.030	2.514	-6.332	-7.100	7.079	-1.858	-4.453	-0.021
22	A	24	SER	0	-0.113	-0.062	4.676	2.241	2.490	-0.001	-0.015	-0.233	0.000
23	A	25	MET	0	0.031	0.025	6.212	3.967	3.967	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.049	-0.038	9.447	-1.425	-1.425	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.073	0.001	10.181	-0.324	-0.324	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.012	0.000	13.103	0.662	0.662	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.063	-0.032	12.443	-0.332	-0.332	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.021	0.004	8.500	0.277	0.277	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.028	-0.005	12.513	0.219	0.219	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.041	0.039	16.579	1.028	1.028	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.044	-0.046	18.164	-0.704	-0.704	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.025	0.012	15.174	-0.195	-0.195	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.047	-0.024	18.478	0.068	0.068	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.010	0.013	14.634	-0.404	-0.404	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.882	-0.940	18.548	-14.685	-14.685	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.009	0.002	21.682	0.381	0.381	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.006	0.008	19.498	0.399	0.399	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.823	-0.886	19.769	-14.859	-14.859	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.007	-0.014	14.899	-0.279	-0.279	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.035	0.003	15.356	-1.213	-1.213	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.917	0.942	16.056	13.048	13.048	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.014	0.009	12.213	-0.285	-0.285	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.862	0.919	7.914	27.568	27.568	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.006	0.015	6.169	0.256	0.256	0.000	0.000	0.000	0.000
45	A	47	HIS	0	0.076	0.040	6.522	-4.031	-4.031	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.048	0.005	3.774	-5.657	-5.287	0.001	-0.102	-0.269	-0.001
47	A	49	SER	0	-0.052	-0.022	6.413	2.148	2.148	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.042	0.031	9.227	1.454	1.454	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.770	-0.867	8.220	-26.891	-26.891	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.039	-0.012	10.059	1.430	1.430	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.843	0.921	12.996	22.223	22.223	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.022	0.005	14.659	-0.798	-0.798	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.049	-0.021	12.635	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.034	0.009	17.421	0.196	0.196	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.012	-0.007	17.667	-0.625	-0.625	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.020	-0.008	20.666	0.584	0.584	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.001	-0.011	22.770	-0.322	-0.322	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.062	-0.021	19.387	0.537	0.537	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.805	-0.908	22.496	-12.502	-12.502	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.847	-0.939	25.104	-9.933	-9.933	0.000	0.000	0.000	0.000
61	A	63	THR	0	0.004	0.020	24.956	0.436	0.436	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.016	0.014	21.234	0.258	0.258	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.830	0.901	25.806	10.788	10.788	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.012	0.012	29.136	0.263	0.263	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.773	-0.869	25.339	-11.544	-11.544	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.004	-0.003	28.005	0.176	0.176	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.041	-0.018	29.691	0.256	0.256	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.922	-0.966	32.633	-8.697	-8.697	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.010	-0.021	30.207	0.134	0.134	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.084	-0.073	27.409	0.269	0.269	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.061	-0.007	33.953	0.408	0.408	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.022	-0.001	33.833	0.267	0.267	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.034	0.012	33.900	-0.197	-0.197	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.798	-0.845	33.739	-9.165	-9.165	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.037	0.021	29.966	-0.246	-0.246	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.052	-0.046	29.183	-0.420	-0.420	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.023	0.014	30.755	-0.148	-0.148	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.031	0.027	23.488	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.067	0.030	26.482	-0.176	-0.176	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.821	0.911	27.452	8.843	8.843	0.000	0.000	0.000	0.000
81	A	83	TYR	0	0.002	-0.019	28.124	0.063	0.063	0.000	0.000	0.000	0.000
82	A	84	MET	0	-0.030	-0.012	24.249	-0.182	-0.182	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.042	-0.039	26.965	-0.164	-0.164	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.008	0.010	28.732	0.101	0.101	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.023	0.019	26.138	0.106	0.106	0.000	0.000	0.000	0.000
86	A	88	ASN	0	-0.068	-0.045	24.793	-0.242	-0.242	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.038	-0.022	27.717	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.039	0.021	31.366	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.912	0.947	23.984	12.708	12.708	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.863	0.936	27.573	10.920	10.920	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.064	-0.033	31.924	0.242	0.242	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.844	0.915	33.466	9.066	9.066	0.000	0.000	0.000	0.000
93	A	95	TYR	0	0.046	0.000	34.392	0.241	0.241	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.041	-0.008	39.373	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.067	0.021	41.552	0.180	0.180	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.028	-0.021	44.698	0.076	0.076	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.008	-0.019	48.225	0.128	0.128	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.013	0.010	47.718	0.099	0.099	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.000	0.029	46.700	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.011	-0.019	40.096	0.030	0.030	0.000	0.000	0.000	0.000
101	A	103	SER	0	0.013	-0.008	43.524	0.058	0.058	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.002	-0.010	39.102	-0.230	-0.230	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.927	0.972	40.554	7.793	7.793	0.000	0.000	0.000	0.000
104	A	106	TRP	0	0.043	0.043	41.174	-0.248	-0.248	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.014	-0.014	38.146	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.840	-0.901	36.238	-8.609	-8.609	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.013	-0.018	39.516	0.067	0.067	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.030	0.024	39.385	0.283	0.283	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.047	0.022	42.149	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.029	-0.020	41.075	0.112	0.112	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.043	0.020	38.587	0.047	0.047	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.001	-0.001	43.206	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.011	-0.006	44.273	0.100	0.100	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.043	0.027	44.571	0.100	0.100	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.000	0.001	40.775	0.022	0.022	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.021	-0.007	44.116	0.033	0.033	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.005	-0.011	47.258	0.147	0.147	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.018	0.006	43.192	0.085	0.085	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.126	-0.058	44.489	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.041	-0.023	47.130	0.189	0.189	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.052	-0.007	49.231	0.162	0.162	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.905	-0.944	49.503	-6.009	-6.009	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.017	0.002	45.042	0.096	0.096	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.928	0.978	42.283	7.229	7.229	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.031	-0.004	40.679	0.048	0.048	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.013	0.006	41.693	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.074	0.038	36.755	-0.074	-0.074	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.009	0.001	34.169	0.055	0.055	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.037	0.038	32.744	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.025	-0.018	33.908	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.064	-0.033	37.180	0.238	0.238	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.789	-0.868	33.103	-9.065	-9.065	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.022	-0.015	33.662	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.003	-0.001	35.064	0.083	0.083	0.000	0.000	0.000	0.000
135	A	137	TYR	0	0.012	-0.005	37.616	0.228	0.228	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.861	0.921	28.912	10.204	10.204	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.010	-0.004	36.215	0.046	0.046	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.938	0.994	38.305	7.378	7.378	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.014	0.004	37.892	0.175	0.175	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.006	0.000	38.795	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.893	-0.914	32.021	-9.947	-9.947	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.032	0.019	34.845	-0.109	-0.109	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.016	0.026	31.507	0.048	0.048	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.037	0.019	28.512	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	147	PHE	0	0.053	0.037	32.143	0.075	0.075	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.017	-0.014	35.677	0.216	0.216	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.026	-0.007	31.578	0.118	0.118	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.033	0.023	31.686	0.051	0.051	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.012	0.003	34.619	0.149	0.149	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.018	0.001	35.546	0.121	0.121	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.027	0.019	33.219	0.089	0.089	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.039	-0.060	35.244	0.034	0.034	0.000	0.000	0.000	0.000
153	A	155	CYS	0	-0.079	-0.033	38.050	0.213	0.213	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.065	-0.029	37.852	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.831	0.919	38.454	7.390	7.390	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.020	-0.011	34.903	-0.367	-0.367	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.009	-0.011	33.473	0.250	0.250	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.016	-0.001	36.484	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.889	-0.911	39.358	-7.451	-7.451	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.038	0.018	41.597	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.036	0.013	45.145	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.775	-0.837	46.149	-6.075	-6.075	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.006	-0.002	47.744	-0.125	-0.125	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.847	0.913	48.753	5.809	5.809	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.898	-0.942	46.859	-6.728	-6.728	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.016	-0.030	43.258	-0.153	-0.153	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.049	-0.026	45.304	-0.138	-0.138	0.000	0.000	0.000	0.000
168	A	170	SER	0	0.006	0.010	47.409	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.008	0.002	42.456	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.002	-0.005	40.792	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.005	-0.018	43.985	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	174	GLN	0	-0.021	0.007	44.526	0.102	0.102	0.000	0.000	0.000	0.000
173	A	175	HIS	0	-0.016	0.021	39.427	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.005	-0.005	42.910	-0.140	-0.140	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.082	-0.037	45.610	0.182	0.182	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.018	-0.010	47.768	0.093	0.093	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.838	-0.906	49.390	-6.250	-6.250	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.035	-0.024	52.253	0.071	0.071	0.000	0.000	0.000	0.000
179	A	181	CYS	0	-0.072	-0.006	53.858	0.100	0.100	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.815	0.888	56.373	5.009	5.009	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.806	0.885	59.716	5.318	5.318	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.014	0.005	62.140	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.022	-0.015	63.808	0.026	0.026	0.000	0.000	0.000	0.000
184	A	186	ASN	0	0.037	0.002	67.633	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	187	VAL	0	0.004	0.006	70.084	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.039	0.029	72.810	0.038	0.038	0.000	0.000	0.000	0.000
187	A	189	CYS	0	-0.065	-0.025	76.655	0.025	0.025	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.968	0.970	78.830	3.901	3.901	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.010	-0.013	82.001	0.038	0.038	0.000	0.000	0.000	0.000
190	A	192	CYS	0	0.021	-0.010	78.210	0.036	0.036	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.058	0.053	79.730	0.004	0.004	0.000	0.000	0.000	0.000
192	A	194	GLN	0	0.001	0.001	75.870	-0.063	-0.063	0.000	0.000	0.000	0.000
193	A	195	GLN	0	0.005	0.009	70.377	0.025	0.025	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.011	0.000	68.898	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.039	-0.020	63.949	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.018	-0.018	61.867	0.014	0.014	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.007	0.002	58.987	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.978	0.966	56.366	5.394	5.394	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.077	0.054	53.041	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.036	0.010	49.288	0.101	0.101	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.892	-0.924	52.592	-5.564	-5.564	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.027	-0.005	55.877	0.116	0.116	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.015	0.011	52.961	0.092	0.092	0.000	0.000	0.000	0.000
204	A	206	MET	0	0.000	0.025	51.801	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	207	TYR	0	0.007	0.002	56.451	0.122	0.122	0.000	0.000	0.000	0.000
206	A	208	MET	0	-0.008	0.020	57.401	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.051	-0.041	59.866	0.061	0.061	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.035	-0.018	62.973	0.073	0.073	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.057	0.037	59.998	-0.065	-0.065	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.001	0.023	62.695	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	213	TYR	0	0.014	-0.034	63.109	0.030	0.030	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.819	-0.932	64.971	-4.572	-4.572	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.051	-0.034	68.335	0.066	0.066	0.000	0.000	0.000	0.000
214	A	216	PHE	0	0.017	0.005	62.990	0.056	0.056	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.826	0.930	66.321	4.817	4.817	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.875	0.952	69.707	4.508	4.508	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.043	0.031	71.597	0.065	0.065	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.048	-0.014	68.275	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.002	0.013	71.618	0.008	0.008	0.000	0.000	0.000	0.000
220	A	222	ILE	0	0.028	0.016	68.974	-0.072	-0.072	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.023	0.015	70.854	0.075	0.075	0.000	0.000	0.000	0.000
222	A	224	CYS	0	0.011	0.004	72.578	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.055	0.016	72.488	0.040	0.040	0.000	0.000	0.000	0.000
224	A	226	CYS	0	-0.060	-0.016	75.061	0.023	0.023	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.046	0.029	77.686	0.052	0.052	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.888	0.939	79.010	3.851	3.851	0.000	0.000	0.000	0.000
227	A	229	GLN	0	0.021	0.004	74.955	-0.082	-0.082	0.000	0.000	0.000	0.000
228	A	230	ALA	0	-0.047	-0.021	74.540	0.063	0.063	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.018	-0.023	74.509	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.953	0.986	64.822	4.862	4.862	0.000	0.000	0.000	0.000
231	A	233	TYR	0	0.047	0.027	70.158	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.019	0.006	64.318	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.002	0.004	68.053	0.059	0.059	0.000	0.000	0.000	0.000
234	A	236	GLN	0	0.043	0.011	64.998	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.013	0.001	59.307	0.010	0.010	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.808	-0.881	60.215	-4.986	-4.986	0.000	0.000	0.000	0.000
237	A	239	SER	0	0.036	0.005	56.185	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.052	0.033	53.112	0.084	0.084	0.000	0.000	0.000	0.000
239	A	241	PHE	0	0.011	0.023	51.055	0.018	0.018	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.029	0.011	56.285	0.016	0.016	0.000	0.000	0.000	0.000
241	A	243	MET	0	-0.003	0.024	51.808	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	244	MET	0	-0.095	0.008	56.380	0.028	0.028	0.000	0.000	0.000	0.000
243	A	245	SER	0	0.025	-0.006	55.716	-0.058	-0.058	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.010	0.008	58.539	0.097	0.097	0.000	0.000	0.000	0.000
245	A	247	PRO	0	0.048	0.039	59.324	-0.089	-0.089	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.014	0.018	57.214	0.084	0.084	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.005	0.017	60.073	0.066	0.066	0.000	0.000	0.000	0.000
248	A	250	GLN	0	-0.021	-0.010	63.076	-0.046	-0.046	0.000	0.000	0.000	0.000
249	A	251	TYR	0	-0.021	-0.009	63.263	0.102	0.102	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.872	-0.917	64.349	-4.671	-4.671	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.020	0.021	59.683	0.016	0.016	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.827	0.916	64.000	4.700	4.700	0.000	0.000	0.000	0.000
253	A	255	HIS	0	0.005	-0.014	62.552	0.008	0.008	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.010	0.010	63.256	0.079	0.079	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.090	-0.045	64.390	0.024	0.024	0.000	0.000	0.000	0.000
256	A	258	PHE	0	-0.003	0.002	58.316	0.008	0.008	0.000	0.000	0.000	0.000
257	A	259	THR	0	0.001	0.020	55.020	0.048	0.048	0.000	0.000	0.000	0.000
258	A	260	CYS	0	0.021	0.024	53.531	-0.068	-0.068	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.012	0.001	55.388	0.065	0.065	0.000	0.000	0.000	0.000
260	A	262	SER	0	0.013	0.000	52.849	-0.118	-0.118	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.775	-0.861	54.369	-5.525	-5.525	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.025	-0.011	51.495	-0.152	-0.152	0.000	0.000	0.000	0.000
263	A	265	THR	0	-0.010	-0.003	54.769	0.185	0.185	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.016	0.015	54.558	-0.132	-0.132	0.000	0.000	0.000	0.000
265	A	267	ASN	0	0.004	-0.011	55.362	0.028	0.028	0.000	0.000	0.000	0.000
266	A	268	TYR	0	0.040	0.013	54.806	-0.099	-0.099	0.000	0.000	0.000	0.000
267	A	269	GLN	0	-0.030	0.001	52.777	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	270	CYS	0	-0.006	-0.009	50.338	-0.185	-0.185	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.040	0.029	50.769	0.166	0.166	0.000	0.000	0.000	0.000
270	A	272	HIS	0	-0.038	-0.019	48.012	-0.211	-0.211	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.023	-0.033	49.123	0.124	0.124	0.000	0.000	0.000	0.000
272	A	274	LYS	1	0.862	0.936	50.350	5.841	5.841	0.000	0.000	0.000	0.000
273	A	275	HIS	0	0.007	-0.002	50.450	0.055	0.055	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.038	0.015	52.528	0.016	0.016	0.000	0.000	0.000	0.000
275	A	277	THR	0	-0.029	-0.036	53.378	0.021	0.021	0.000	0.000	0.000	0.000
276	A	278	SER	0	0.023	0.010	56.042	0.087	0.087	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.876	0.941	52.938	5.923	5.923	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.688	-0.795	58.700	-5.442	-5.442	0.000	0.000	0.000	0.000
279	A	281	THR	0	-0.013	-0.006	60.437	0.101	0.101	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.022	0.012	59.977	-0.093	-0.093	0.000	0.000	0.000	0.000
281	A	283	TYR	0	-0.087	-0.082	53.816	-0.055	-0.055	0.000	0.000	0.000	0.000
282	A	284	CYS	0	0.040	0.016	55.358	-0.058	-0.058	0.000	0.000	0.000	0.000
283	A	285	ILE	0	-0.012	0.004	48.816	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	286	ASP	-1	-0.765	-0.869	49.774	-6.336	-6.336	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.059	0.033	45.839	-0.045	-0.045	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.035	-0.020	44.578	-0.032	-0.032	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.027	0.004	46.427	0.043	0.043	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.020	0.015	50.228	0.001	0.001	0.000	0.000	0.000	0.000
289	A	291	THR	0	0.011	0.012	52.864	0.064	0.064	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.814	0.905	55.963	5.676	5.676	0.000	0.000	0.000	0.000
291	A	293	SER	0	-0.004	-0.012	59.230	0.014	0.014	0.000	0.000	0.000	0.000
292	A	294	SER	0	0.041	0.018	62.624	-0.035	-0.035	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.823	-0.880	65.474	-4.669	-4.669	0.000	0.000	0.000	0.000
294	A	296	TYR	0	-0.039	-0.042	58.248	-0.073	-0.073	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.856	0.916	63.602	4.695	4.695	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.060	0.039	61.110	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	299	PRO	0	-0.018	0.000	58.644	0.075	0.075	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.021	0.019	58.520	-0.124	-0.124	0.000	0.000	0.000	0.000
299	A	301	THR	0	0.004	0.003	54.945	0.044	0.044	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.675	-0.805	53.386	-5.952	-5.952	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.007	-0.002	56.574	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.012	0.002	51.771	0.004	0.004	0.000	0.000	0.000	0.000
303	A	305	TYR	0	0.021	-0.016	56.706	0.080	0.080	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.845	0.919	55.729	5.600	5.600	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.783	-0.832	58.422	-4.934	-4.934	0.000	0.000	0.000	0.000
306	A	308	ASN	0	-0.064	-0.039	58.905	-0.048	-0.048	0.000	0.000	0.000	0.000
307	A	309	SER	0	0.019	-0.016	60.611	-0.029	-0.029	0.000	0.000	0.000	0.000
308	A	310	TYR	0	-0.021	-0.012	63.533	0.070	0.070	0.000	0.000	0.000	0.000
309	A	311	THR	0	-0.004	-0.016	66.353	-0.035	-0.035	0.000	0.000	0.000	0.000
310	A	312	THR	0	-0.033	-0.018	69.438	0.053	0.053	0.000	0.000	0.000	0.000
311	A	313	THR	0	-0.020	-0.018	72.032	0.013	0.013	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.093	-0.036	73.848	0.074	0.074	0.000	0.000	0.000	0.000
313	A	315	LYS	0	0.076	0.045	76.261	-0.209	-0.209	0.000	0.000	0.000	0.000
314	A	607	HOH	0	0.030	-0.006	65.991	0.018	0.018	0.000	0.000	0.000	0.000
315	A	608	HOH	0	-0.024	-0.020	56.770	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	609	HOH	0	-0.017	-0.010	70.622	0.006	0.006	0.000	0.000	0.000	0.000
317	A	611	HOH	0	0.037	0.030	62.038	-0.036	-0.036	0.000	0.000	0.000	0.000
318	A	612	HOH	0	-0.031	-0.038	64.897	0.028	0.028	0.000	0.000	0.000	0.000
319	A	614	HOH	0	-0.005	-0.014	46.624	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	615	HOH	0	-0.015	-0.019	54.434	-0.036	-0.036	0.000	0.000	0.000	0.000
321	A	616	HOH	0	-0.039	-0.032	58.860	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	617	HOH	0	-0.005	0.000	65.169	0.013	0.013	0.000	0.000	0.000	0.000
323	A	618	HOH	0	-0.051	-0.035	31.647	-0.073	-0.073	0.000	0.000	0.000	0.000
324	A	619	HOH	0	0.006	0.006	61.458	0.009	0.009	0.000	0.000	0.000	0.000
325	A	621	HOH	0	-0.037	-0.031	29.252	0.134	0.134	0.000	0.000	0.000	0.000
326	A	622	HOH	0	-0.024	-0.016	58.567	0.037	0.037	0.000	0.000	0.000	0.000
327	A	624	HOH	0	-0.028	-0.025	52.847	0.041	0.041	0.000	0.000	0.000	0.000
328	A	631	HOH	0	0.005	-0.002	66.295	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	636	HOH	0	-0.033	-0.030	58.484	0.038	0.038	0.000	0.000	0.000	0.000
330	A	641	HOH	0	-0.039	-0.035	52.784	-0.045	-0.045	0.000	0.000	0.000	0.000
331	A	643	HOH	0	-0.001	-0.009	39.645	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	646	HOH	0	-0.016	-0.031	55.025	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	648	HOH	0	-0.032	-0.032	54.059	0.003	0.003	0.000	0.000	0.000	0.000
334	A	649	HOH	0	0.002	-0.005	51.516	0.017	0.017	0.000	0.000	0.000	0.000
335	A	653	HOH	0	-0.043	-0.034	54.731	0.001	0.001	0.000	0.000	0.000	0.000
336	A	655	HOH	0	-0.030	-0.024	58.002	-0.032	-0.032	0.000	0.000	0.000	0.000
337	A	657	HOH	0	-0.019	-0.026	54.469	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	658	HOH	0	-0.012	-0.025	39.097	-0.095	-0.095	0.000	0.000	0.000	0.000
339	A	661	HOH	0	-0.008	-0.011	61.646	0.040	0.040	0.000	0.000	0.000	0.000
340	A	663	HOH	0	-0.029	-0.025	43.856	0.078	0.078	0.000	0.000	0.000	0.000
341	A	666	HOH	0	0.023	0.013	64.094	0.009	0.009	0.000	0.000	0.000	0.000
342	A	668	HOH	0	-0.043	-0.041	63.356	0.009	0.009	0.000	0.000	0.000	0.000
343	A	671	HOH	0	-0.012	-0.022	26.998	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	674	HOH	0	-0.044	-0.041	34.534	-0.077	-0.077	0.000	0.000	0.000	0.000
345	A	675	HOH	0	-0.008	-0.034	58.553	0.010	0.010	0.000	0.000	0.000	0.000
346	A	677	HOH	0	-0.037	-0.035	53.308	0.039	0.039	0.000	0.000	0.000	0.000
347	A	678	HOH	0	-0.010	0.000	67.175	0.026	0.026	0.000	0.000	0.000	0.000
348	A	680	HOH	0	0.047	0.016	54.971	0.011	0.011	0.000	0.000	0.000	0.000
349	A	682	HOH	0	0.028	0.019	44.332	-0.025	-0.025	0.000	0.000	0.000	0.000
350	A	683	HOH	0	-0.009	-0.014	38.501	-0.062	-0.062	0.000	0.000	0.000	0.000
351	A	684	HOH	0	0.004	-0.021	45.726	-0.030	-0.030	0.000	0.000	0.000	0.000
352	A	685	HOH	0	-0.019	-0.034	66.205	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	686	HOH	0	0.009	-0.015	41.107	0.009	0.009	0.000	0.000	0.000	0.000
354	A	687	HOH	0	-0.038	-0.033	48.117	0.062	0.062	0.000	0.000	0.000	0.000
355	A	691	HOH	0	0.037	0.017	33.271	0.056	0.056	0.000	0.000	0.000	0.000
356	A	697	HOH	0	-0.013	-0.025	56.364	0.040	0.040	0.000	0.000	0.000	0.000
357	A	703	HOH	0	-0.037	-0.024	52.864	0.039	0.039	0.000	0.000	0.000	0.000
358	A	704	HOH	0	0.014	0.000	55.448	-0.021	-0.021	0.000	0.000	0.000	0.000
359	A	707	HOH	0	0.016	-0.003	59.410	0.020	0.020	0.000	0.000	0.000	0.000
360	A	708	HOH	0	0.010	-0.001	65.986	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	713	HOH	0	-0.007	-0.013	58.638	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	714	HOH	0	-0.022	-0.018	64.785	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	715	HOH	0	0.005	0.006	63.382	0.034	0.034	0.000	0.000	0.000	0.000
364	A	722	HOH	0	-0.001	-0.011	65.138	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	726	HOH	0	-0.028	-0.023	60.645	0.026	0.026	0.000	0.000	0.000	0.000
366	A	736	HOH	0	-0.022	-0.028	31.654	0.061	0.061	0.000	0.000	0.000	0.000
367	A	746	HOH	0	-0.020	-0.010	65.233	0.002	0.002	0.000	0.000	0.000	0.000
368	A	747	HOH	0	0.016	0.008	63.897	0.018	0.018	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG )