FMO DATABASE

FMODB ID: 4N12N

Calculation Name: 7K9P-B-Xray197

Preferred Name:

Target Type:

Ligand Name: citric acid

ligand 3-letter code: CIT

PDB ID: 7K9P

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-01

Reference: A. Yamamoto, K. Kato, Y. Handa, 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	OptHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5238236.364448
FMO2-HF: Nuclear repulsion	5100741.601725
FMO2-HF: Total energy	-137494.762723
FMO2-MP2: Total energy	-137896.090997

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(B:-1:GLY )

Summations of interaction energy for fragment #1(B:-1:GLY )

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.
-102.252	-100.8	-0.017	-0.633	-0.801	-0.003

Interaction energy analysis for fragmet #1(B:-1:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.889

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	B	1	MET	0	0.065	0.067	3.827	5.626	7.078	-0.017	-0.633	-0.801	-0.003
4	B	2	SER	0	0.034	0.015	6.332	2.464	2.464	0.000	0.000	0.000	0.000
5	B	3	LEU	0	0.053	0.023	9.892	0.342	0.342	0.000	0.000	0.000	0.000
6	B	4	GLU	-1	-0.844	-0.938	13.365	-20.879	-20.879	0.000	0.000	0.000	0.000
7	B	5	ASN	0	-0.064	-0.028	8.393	-0.706	-0.706	0.000	0.000	0.000	0.000
8	B	6	VAL	0	-0.002	0.002	10.905	0.683	0.683	0.000	0.000	0.000	0.000
9	B	7	ALA	0	0.023	0.008	12.509	1.075	1.075	0.000	0.000	0.000	0.000
10	B	8	PHE	0	0.006	0.016	12.837	1.077	1.077	0.000	0.000	0.000	0.000
11	B	9	ASN	0	-0.030	-0.029	10.472	1.219	1.219	0.000	0.000	0.000	0.000
12	B	10	VAL	0	-0.024	-0.005	14.398	1.112	1.112	0.000	0.000	0.000	0.000
13	B	11	VAL	0	-0.023	-0.010	17.420	0.959	0.959	0.000	0.000	0.000	0.000
14	B	12	ASN	0	-0.027	-0.005	17.027	1.051	1.051	0.000	0.000	0.000	0.000
15	B	13	LYS	1	0.832	0.905	15.414	18.800	18.800	0.000	0.000	0.000	0.000
16	B	14	GLY	0	0.011	0.027	18.341	0.426	0.426	0.000	0.000	0.000	0.000
17	B	15	HIS	0	-0.090	-0.058	16.231	0.152	0.152	0.000	0.000	0.000	0.000
18	B	16	PHE	0	0.000	-0.010	7.363	-0.782	-0.782	0.000	0.000	0.000	0.000
19	B	17	ASP	-1	-0.808	-0.897	12.739	-19.630	-19.630	0.000	0.000	0.000	0.000
20	B	18	GLY	0	-0.030	-0.006	8.370	-0.470	-0.470	0.000	0.000	0.000	0.000
21	B	19	GLN	0	-0.059	-0.028	8.507	-2.357	-2.357	0.000	0.000	0.000	0.000
22	B	20	GLN	0	-0.033	-0.027	5.716	-7.029	-7.029	0.000	0.000	0.000	0.000
23	B	21	GLY	0	0.044	0.030	9.605	2.536	2.536	0.000	0.000	0.000	0.000
24	B	22	GLU	-1	-0.925	-0.975	9.816	-31.418	-31.418	0.000	0.000	0.000	0.000
25	B	23	VAL	0	0.008	0.009	13.916	1.208	1.208	0.000	0.000	0.000	0.000
26	B	24	PRO	0	-0.003	0.005	17.261	-0.533	-0.533	0.000	0.000	0.000	0.000
27	B	25	VAL	0	0.009	-0.001	17.338	0.484	0.484	0.000	0.000	0.000	0.000
28	B	26	SER	0	-0.003	0.003	20.335	-0.016	-0.016	0.000	0.000	0.000	0.000
29	B	27	ILE	0	-0.020	-0.004	19.945	0.047	0.047	0.000	0.000	0.000	0.000
30	B	28	ILE	0	0.016	0.003	23.849	0.333	0.333	0.000	0.000	0.000	0.000
31	B	29	ASN	0	-0.026	-0.019	27.553	0.161	0.161	0.000	0.000	0.000	0.000
32	B	30	ASN	0	0.030	0.019	26.206	-0.815	-0.815	0.000	0.000	0.000	0.000
33	B	31	THR	0	0.043	0.033	25.705	-0.030	-0.030	0.000	0.000	0.000	0.000
34	B	32	VAL	0	-0.051	-0.014	19.651	-0.208	-0.208	0.000	0.000	0.000	0.000
35	B	33	TYR	0	0.038	0.019	23.043	0.297	0.297	0.000	0.000	0.000	0.000
36	B	34	THR	0	-0.018	-0.024	20.742	-0.750	-0.750	0.000	0.000	0.000	0.000
37	B	35	LYS	1	0.828	0.904	22.851	12.588	12.588	0.000	0.000	0.000	0.000
38	B	36	VAL	0	0.017	0.017	23.785	-0.468	-0.468	0.000	0.000	0.000	0.000
39	B	37	ASP	-1	-0.906	-0.963	25.893	-11.061	-11.061	0.000	0.000	0.000	0.000
40	B	38	GLY	0	-0.032	-0.017	27.971	0.397	0.397	0.000	0.000	0.000	0.000
41	B	39	VAL	0	-0.029	-0.014	29.277	0.265	0.265	0.000	0.000	0.000	0.000
42	B	40	ASP	-1	-0.880	-0.929	26.741	-12.109	-12.109	0.000	0.000	0.000	0.000
43	B	41	VAL	0	-0.003	-0.001	25.927	0.437	0.437	0.000	0.000	0.000	0.000
44	B	42	GLU	-1	-0.932	-0.971	25.362	-11.338	-11.338	0.000	0.000	0.000	0.000
45	B	43	LEU	0	-0.027	-0.015	19.968	-0.098	-0.098	0.000	0.000	0.000	0.000
46	B	44	PHE	0	-0.020	-0.027	21.900	-0.261	-0.261	0.000	0.000	0.000	0.000
47	B	45	GLU	-1	-0.778	-0.866	23.916	-10.184	-10.184	0.000	0.000	0.000	0.000
48	B	46	ASN	0	-0.057	-0.033	24.097	-0.108	-0.108	0.000	0.000	0.000	0.000
49	B	47	LYS	1	0.881	0.932	25.733	10.320	10.320	0.000	0.000	0.000	0.000
50	B	48	THR	0	-0.041	-0.021	23.629	0.081	0.081	0.000	0.000	0.000	0.000
51	B	49	THR	0	0.004	-0.002	26.658	0.205	0.205	0.000	0.000	0.000	0.000
52	B	50	LEU	0	-0.031	-0.007	20.569	-0.108	-0.108	0.000	0.000	0.000	0.000
53	B	51	PRO	0	0.024	-0.002	20.445	0.263	0.263	0.000	0.000	0.000	0.000
54	B	52	VAL	0	0.057	0.029	21.062	-0.571	-0.571	0.000	0.000	0.000	0.000
55	B	53	ASN	0	0.009	-0.008	16.233	0.586	0.586	0.000	0.000	0.000	0.000
56	B	54	VAL	0	-0.010	0.006	16.405	-1.082	-1.082	0.000	0.000	0.000	0.000
57	B	55	ALA	0	0.033	0.014	16.963	-0.624	-0.624	0.000	0.000	0.000	0.000
58	B	56	PHE	0	0.012	0.017	16.276	-0.221	-0.221	0.000	0.000	0.000	0.000
59	B	57	GLU	-1	-0.817	-0.898	11.160	-26.065	-26.065	0.000	0.000	0.000	0.000
60	B	58	LEU	0	-0.010	-0.021	14.846	-0.321	-0.321	0.000	0.000	0.000	0.000
61	B	59	TRP	0	0.024	0.019	16.566	-0.153	-0.153	0.000	0.000	0.000	0.000
62	B	60	ALA	0	-0.010	0.003	14.907	0.323	0.323	0.000	0.000	0.000	0.000
63	B	61	LYS	1	0.774	0.859	8.813	27.928	27.928	0.000	0.000	0.000	0.000
64	B	62	ARG	1	0.870	0.958	14.871	14.799	14.799	0.000	0.000	0.000	0.000
65	B	63	ASN	0	-0.025	-0.011	17.992	-0.105	-0.105	0.000	0.000	0.000	0.000
66	B	64	ILE	0	0.008	-0.006	19.256	0.769	0.769	0.000	0.000	0.000	0.000
67	B	65	LYS	1	0.970	0.994	20.817	14.284	14.284	0.000	0.000	0.000	0.000
68	B	66	PRO	0	0.026	0.009	23.839	0.055	0.055	0.000	0.000	0.000	0.000
69	B	67	VAL	0	-0.008	0.004	23.599	-0.326	-0.326	0.000	0.000	0.000	0.000
70	B	68	PRO	0	0.003	-0.001	26.971	0.307	0.307	0.000	0.000	0.000	0.000
71	B	69	GLU	-1	-0.774	-0.847	28.950	-9.151	-9.151	0.000	0.000	0.000	0.000
72	B	70	VAL	0	0.045	0.006	28.162	0.037	0.037	0.000	0.000	0.000	0.000
73	B	71	LYS	1	0.895	0.952	30.661	8.258	8.258	0.000	0.000	0.000	0.000
74	B	72	ILE	0	-0.016	0.001	32.720	0.141	0.141	0.000	0.000	0.000	0.000
75	B	73	LEU	0	-0.011	-0.009	26.924	0.024	0.024	0.000	0.000	0.000	0.000
76	B	74	ASN	0	0.022	0.000	31.006	-0.251	-0.251	0.000	0.000	0.000	0.000
77	B	75	ASN	0	-0.039	-0.009	32.887	0.020	0.020	0.000	0.000	0.000	0.000
78	B	76	LEU	0	-0.064	-0.023	32.557	0.124	0.124	0.000	0.000	0.000	0.000
79	B	77	GLY	0	-0.008	0.005	32.896	-0.051	-0.051	0.000	0.000	0.000	0.000
80	B	78	VAL	0	-0.059	-0.033	26.605	-0.192	-0.192	0.000	0.000	0.000	0.000
81	B	79	ASP	-1	-0.822	-0.897	26.762	-10.587	-10.587	0.000	0.000	0.000	0.000
82	B	80	ILE	0	-0.061	-0.031	20.010	-0.332	-0.332	0.000	0.000	0.000	0.000
83	B	81	ALA	0	0.018	0.013	20.647	0.306	0.306	0.000	0.000	0.000	0.000
84	B	82	ALA	0	-0.003	-0.009	18.628	-0.621	-0.621	0.000	0.000	0.000	0.000
85	B	83	ASN	0	-0.085	-0.044	14.243	0.619	0.619	0.000	0.000	0.000	0.000
86	B	84	THR	0	0.015	0.002	15.338	-0.158	-0.158	0.000	0.000	0.000	0.000
87	B	85	VAL	0	0.043	0.025	16.258	0.199	0.199	0.000	0.000	0.000	0.000
88	B	86	ILE	0	-0.012	0.001	18.750	0.123	0.123	0.000	0.000	0.000	0.000
89	B	87	TRP	0	0.028	-0.001	20.961	-0.314	-0.314	0.000	0.000	0.000	0.000
90	B	88	ASP	-1	-0.824	-0.901	23.700	-9.975	-9.975	0.000	0.000	0.000	0.000
91	B	89	TYR	0	0.030	-0.015	24.728	-0.185	-0.185	0.000	0.000	0.000	0.000
92	B	90	LYS	1	0.861	0.938	28.935	9.224	9.224	0.000	0.000	0.000	0.000
93	B	91	ARG	1	0.835	0.906	27.717	10.877	10.877	0.000	0.000	0.000	0.000
94	B	92	ASP	-1	-0.908	-0.925	27.592	-10.870	-10.870	0.000	0.000	0.000	0.000
95	B	93	ALA	0	-0.001	-0.023	24.874	-0.274	-0.274	0.000	0.000	0.000	0.000
96	B	94	PRO	0	-0.034	-0.011	21.194	0.078	0.078	0.000	0.000	0.000	0.000
97	B	95	ALA	0	0.001	0.007	23.564	0.482	0.482	0.000	0.000	0.000	0.000
98	B	96	HIS	0	0.008	0.002	22.687	-0.073	-0.073	0.000	0.000	0.000	0.000
99	B	97	ILE	0	0.005	0.001	22.296	-0.511	-0.511	0.000	0.000	0.000	0.000
100	B	98	SER	0	0.015	0.018	19.918	-0.479	-0.479	0.000	0.000	0.000	0.000
101	B	99	THR	0	0.008	0.001	15.110	0.451	0.451	0.000	0.000	0.000	0.000
102	B	100	ILE	0	0.013	-0.009	15.633	0.052	0.052	0.000	0.000	0.000	0.000
103	B	101	GLY	0	0.006	0.012	11.451	-0.083	-0.083	0.000	0.000	0.000	0.000
104	B	102	VAL	0	-0.070	-0.030	11.488	-0.921	-0.921	0.000	0.000	0.000	0.000
105	B	103	CYS	0	-0.012	-0.009	10.683	-1.822	-1.822	0.000	0.000	0.000	0.000
106	B	104	SER	0	-0.039	-0.023	9.205	0.851	0.851	0.000	0.000	0.000	0.000
107	B	105	MET	0	-0.011	-0.008	11.642	1.128	1.128	0.000	0.000	0.000	0.000
108	B	106	THR	0	0.054	0.023	15.109	0.805	0.805	0.000	0.000	0.000	0.000
109	B	107	ASP	-1	-0.839	-0.895	12.094	-22.123	-22.123	0.000	0.000	0.000	0.000
110	B	108	ILE	0	0.040	0.026	15.392	0.266	0.266	0.000	0.000	0.000	0.000
111	B	109	ALA	0	-0.009	-0.007	15.956	0.406	0.406	0.000	0.000	0.000	0.000
112	B	110	LYS	1	0.817	0.902	8.718	25.218	25.218	0.000	0.000	0.000	0.000
113	B	111	LYS	1	0.950	0.965	12.984	20.549	20.549	0.000	0.000	0.000	0.000
114	B	112	PRO	0	0.069	0.026	15.921	0.397	0.397	0.000	0.000	0.000	0.000
115	B	113	THR	0	-0.012	-0.007	19.186	0.476	0.476	0.000	0.000	0.000	0.000
116	B	114	GLU	-1	-0.859	-0.916	15.605	-18.231	-18.231	0.000	0.000	0.000	0.000
117	B	115	THR	0	0.032	-0.006	20.353	0.222	0.222	0.000	0.000	0.000	0.000
118	B	116	ILE	0	-0.013	-0.005	20.261	0.536	0.536	0.000	0.000	0.000	0.000
119	B	117	CYS	0	0.018	0.013	20.472	0.045	0.045	0.000	0.000	0.000	0.000
120	B	118	ALA	0	-0.017	0.012	23.443	0.331	0.331	0.000	0.000	0.000	0.000
121	B	119	PRO	0	-0.033	-0.035	26.645	0.285	0.285	0.000	0.000	0.000	0.000
122	B	120	LEU	0	-0.007	0.019	23.597	0.221	0.221	0.000	0.000	0.000	0.000
123	B	121	THR	0	-0.022	-0.010	27.034	-0.054	-0.054	0.000	0.000	0.000	0.000
124	B	122	VAL	0	-0.017	-0.007	22.109	-0.217	-0.217	0.000	0.000	0.000	0.000
125	B	123	PHE	0	0.000	-0.003	23.231	0.398	0.398	0.000	0.000	0.000	0.000
126	B	124	PHE	0	0.016	-0.008	21.710	-0.610	-0.610	0.000	0.000	0.000	0.000
127	B	125	ASP	-1	-0.755	-0.885	21.593	-12.497	-12.497	0.000	0.000	0.000	0.000
128	B	126	GLY	0	-0.012	-0.027	22.621	-0.425	-0.425	0.000	0.000	0.000	0.000
129	B	127	ARG	1	0.733	0.856	23.716	12.144	12.144	0.000	0.000	0.000	0.000
130	B	128	VAL	0	-0.023	0.006	17.532	-0.247	-0.247	0.000	0.000	0.000	0.000
131	B	129	ASP	-1	-0.844	-0.918	19.139	-14.326	-14.326	0.000	0.000	0.000	0.000
132	B	130	GLY	0	-0.010	-0.002	19.572	-0.623	-0.623	0.000	0.000	0.000	0.000
133	B	131	GLN	0	0.015	0.006	18.241	0.468	0.468	0.000	0.000	0.000	0.000
134	B	132	VAL	0	0.006	-0.006	22.219	0.403	0.403	0.000	0.000	0.000	0.000
135	B	133	ASP	-1	-0.909	-0.959	23.716	-11.778	-11.778	0.000	0.000	0.000	0.000
136	B	134	LEU	0	0.013	0.011	18.857	0.299	0.299	0.000	0.000	0.000	0.000
137	B	135	PHE	0	0.016	0.027	23.510	0.274	0.274	0.000	0.000	0.000	0.000
138	B	136	ARG	1	0.882	0.937	26.478	10.388	10.388	0.000	0.000	0.000	0.000
139	B	137	ASN	0	-0.072	-0.057	25.101	0.424	0.424	0.000	0.000	0.000	0.000
140	B	138	ALA	0	0.004	0.033	25.377	0.061	0.061	0.000	0.000	0.000	0.000
141	B	139	ARG	1	0.851	0.923	26.955	9.907	9.907	0.000	0.000	0.000	0.000
142	B	140	ASN	0	0.036	0.014	28.660	0.674	0.674	0.000	0.000	0.000	0.000
143	B	141	GLY	0	0.018	0.007	27.652	-0.485	-0.485	0.000	0.000	0.000	0.000
144	B	142	VAL	0	-0.002	-0.004	27.673	0.485	0.485	0.000	0.000	0.000	0.000
145	B	143	LEU	0	-0.051	-0.002	26.479	-0.469	-0.469	0.000	0.000	0.000	0.000
146	B	144	ILE	0	0.020	0.021	26.204	0.420	0.420	0.000	0.000	0.000	0.000
147	B	145	THR	0	-0.046	-0.045	27.780	-0.339	-0.339	0.000	0.000	0.000	0.000
148	B	146	GLU	-1	-0.797	-0.909	28.089	-10.492	-10.492	0.000	0.000	0.000	0.000
149	B	147	GLY	0	0.027	0.012	31.579	0.330	0.330	0.000	0.000	0.000	0.000
150	B	148	SER	0	-0.029	-0.010	33.592	-0.027	-0.027	0.000	0.000	0.000	0.000
151	B	149	VAL	0	0.071	0.053	30.902	-0.204	-0.204	0.000	0.000	0.000	0.000
152	B	150	LYS	1	0.952	0.964	33.596	8.500	8.500	0.000	0.000	0.000	0.000
153	B	151	GLY	0	0.018	0.000	34.998	-0.222	-0.222	0.000	0.000	0.000	0.000
154	B	152	LEU	0	-0.015	0.003	32.500	0.069	0.069	0.000	0.000	0.000	0.000
155	B	153	GLN	0	0.029	0.014	36.967	0.039	0.039	0.000	0.000	0.000	0.000
156	B	154	PRO	0	-0.026	-0.001	36.861	-0.144	-0.144	0.000	0.000	0.000	0.000
157	B	155	SER	0	0.070	0.037	37.194	0.274	0.274	0.000	0.000	0.000	0.000
158	B	156	VAL	0	-0.052	-0.028	37.194	-0.254	-0.254	0.000	0.000	0.000	0.000
159	B	157	GLY	0	0.053	0.029	35.863	0.100	0.100	0.000	0.000	0.000	0.000
160	B	158	PRO	0	-0.009	0.004	35.493	0.178	0.178	0.000	0.000	0.000	0.000
161	B	159	LYS	1	0.968	0.970	36.305	7.106	7.106	0.000	0.000	0.000	0.000
162	B	160	GLN	0	-0.004	0.017	35.774	-0.074	-0.074	0.000	0.000	0.000	0.000
163	B	161	ALA	0	-0.022	-0.012	30.529	-0.116	-0.116	0.000	0.000	0.000	0.000
164	B	162	SER	0	0.004	0.009	28.625	0.042	0.042	0.000	0.000	0.000	0.000
165	B	163	LEU	0	0.026	-0.003	26.033	-0.352	-0.352	0.000	0.000	0.000	0.000
166	B	164	ASN	0	-0.031	-0.020	23.320	0.274	0.274	0.000	0.000	0.000	0.000
167	B	165	GLY	0	0.038	0.023	26.552	0.150	0.150	0.000	0.000	0.000	0.000
168	B	166	VAL	0	-0.010	0.011	29.407	0.378	0.378	0.000	0.000	0.000	0.000
169	B	167	THR	0	-0.030	-0.023	31.758	-0.273	-0.273	0.000	0.000	0.000	0.000
170	B	168	LEU	0	-0.025	-0.011	31.899	0.252	0.252	0.000	0.000	0.000	0.000
171	B	169	ILE	0	-0.012	-0.017	34.950	-0.131	-0.131	0.000	0.000	0.000	0.000
172	B	170	GLY	0	-0.026	-0.001	34.203	0.074	0.074	0.000	0.000	0.000	0.000
173	B	171	GLU	-1	-0.931	-0.968	35.169	-7.736	-7.736	0.000	0.000	0.000	0.000
174	B	172	ALA	0	-0.020	-0.015	32.298	-0.027	-0.027	0.000	0.000	0.000	0.000
175	B	173	VAL	0	-0.024	-0.011	28.553	-0.282	-0.282	0.000	0.000	0.000	0.000
176	B	174	LYS	1	0.896	0.950	31.183	9.574	9.574	0.000	0.000	0.000	0.000
177	B	175	THR	0	0.003	-0.013	30.820	-0.323	-0.323	0.000	0.000	0.000	0.000
178	B	176	GLN	0	-0.041	-0.005	32.679	0.145	0.145	0.000	0.000	0.000	0.000
179	B	177	PHE	0	-0.011	-0.010	28.380	-0.161	-0.161	0.000	0.000	0.000	0.000
180	B	178	ASN	0	-0.049	-0.019	32.984	0.492	0.492	0.000	0.000	0.000	0.000
181	B	179	TYR	0	0.046	0.012	31.587	-0.459	-0.459	0.000	0.000	0.000	0.000
182	B	180	TYR	0	-0.014	-0.014	31.609	0.365	0.365	0.000	0.000	0.000	0.000
183	B	181	LYS	1	0.920	0.948	32.202	8.771	8.771	0.000	0.000	0.000	0.000
184	B	182	LYS	1	0.781	0.909	29.690	10.479	10.479	0.000	0.000	0.000	0.000
185	B	183	VAL	0	0.025	0.004	32.656	-0.197	-0.197	0.000	0.000	0.000	0.000
186	B	184	ASP	-1	-0.836	-0.925	33.535	-8.816	-8.816	0.000	0.000	0.000	0.000
187	B	185	GLY	0	-0.039	-0.008	32.985	0.136	0.136	0.000	0.000	0.000	0.000
188	B	186	VAL	0	-0.032	-0.007	33.981	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	187	VAL	0	-0.002	-0.016	34.447	-0.164	-0.164	0.000	0.000	0.000	0.000
190	B	188	GLN	0	-0.023	-0.010	36.537	0.405	0.405	0.000	0.000	0.000	0.000
191	B	189	GLN	0	-0.027	-0.005	38.319	-0.120	-0.120	0.000	0.000	0.000	0.000
192	B	190	LEU	0	-0.011	-0.006	35.931	0.045	0.045	0.000	0.000	0.000	0.000
193	B	191	PRO	0	-0.019	-0.010	40.486	0.099	0.099	0.000	0.000	0.000	0.000
194	B	192	GLU	-1	-0.929	-0.960	42.972	-6.648	-6.648	0.000	0.000	0.000	0.000
195	B	193	THR	0	-0.044	-0.040	41.163	0.036	0.036	0.000	0.000	0.000	0.000
196	B	194	TYR	0	-0.020	-0.013	44.679	-0.046	-0.046	0.000	0.000	0.000	0.000
197	B	195	PHE	0	-0.012	-0.021	39.032	-0.192	-0.192	0.000	0.000	0.000	0.000
198	B	196	THR	0	-0.013	-0.014	40.721	0.098	0.098	0.000	0.000	0.000	0.000
199	B	197	GLN	0	-0.035	-0.008	40.971	-0.206	-0.206	0.000	0.000	0.000	0.000
200	B	198	SER	0	-0.076	-0.061	37.093	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	199	ARG	1	0.790	0.885	39.284	6.699	6.699	0.000	0.000	0.000	0.000
202	B	200	ASN	0	0.019	-0.008	40.334	0.067	0.067	0.000	0.000	0.000	0.000
203	B	201	LEU	0	0.008	0.013	42.389	0.095	0.095	0.000	0.000	0.000	0.000
204	B	202	GLN	0	0.015	0.003	43.487	0.078	0.078	0.000	0.000	0.000	0.000
205	B	203	GLU	-1	-0.968	-0.961	40.681	-7.661	-7.661	0.000	0.000	0.000	0.000
206	B	204	PHE	0	0.032	0.023	43.986	-0.095	-0.095	0.000	0.000	0.000	0.000
207	B	205	LYS	1	0.917	0.940	42.972	7.305	7.305	0.000	0.000	0.000	0.000
208	B	206	PRO	0	-0.011	0.011	46.853	-0.073	-0.073	0.000	0.000	0.000	0.000
209	B	207	ARG	1	0.837	0.900	40.911	7.331	7.331	0.000	0.000	0.000	0.000
210	B	208	SER	0	-0.032	-0.045	48.288	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	209	GLN	0	0.008	-0.011	51.769	-0.040	-0.040	0.000	0.000	0.000	0.000
212	B	210	MET	0	0.011	0.023	54.996	0.055	0.055	0.000	0.000	0.000	0.000
213	B	211	GLU	-1	-0.741	-0.874	49.487	-6.452	-6.452	0.000	0.000	0.000	0.000
214	B	212	ILE	0	-0.024	-0.020	52.529	0.001	0.001	0.000	0.000	0.000	0.000
215	B	213	ASP	-1	-0.784	-0.858	55.001	-5.266	-5.266	0.000	0.000	0.000	0.000
216	B	214	PHE	0	-0.033	-0.003	55.036	0.040	0.040	0.000	0.000	0.000	0.000
217	B	215	LEU	0	-0.035	-0.030	51.696	0.036	0.036	0.000	0.000	0.000	0.000
218	B	216	GLU	-1	-0.901	-0.923	56.357	-5.166	-5.166	0.000	0.000	0.000	0.000
219	B	217	LEU	0	0.016	0.034	59.075	0.079	0.079	0.000	0.000	0.000	0.000
220	B	218	ALA	0	0.004	0.003	61.587	-0.067	-0.067	0.000	0.000	0.000	0.000
221	B	219	MET	0	-0.026	-0.021	62.405	-0.016	-0.016	0.000	0.000	0.000	0.000
222	B	220	ASP	-1	-0.879	-0.956	64.195	-4.711	-4.711	0.000	0.000	0.000	0.000
223	B	221	GLU	-1	-0.893	-0.953	65.592	-4.810	-4.810	0.000	0.000	0.000	0.000
224	B	222	PHE	0	-0.047	-0.018	58.280	-0.027	-0.027	0.000	0.000	0.000	0.000
225	B	223	ILE	0	-0.001	-0.015	63.529	-0.026	-0.026	0.000	0.000	0.000	0.000
226	B	224	GLU	-1	-0.909	-0.944	64.935	-4.494	-4.494	0.000	0.000	0.000	0.000
227	B	225	ARG	1	0.857	0.934	62.486	5.051	5.051	0.000	0.000	0.000	0.000
228	B	226	TYR	0	-0.080	-0.067	59.847	-0.011	-0.011	0.000	0.000	0.000	0.000
229	B	227	LYS	1	0.883	0.948	63.787	4.614	4.614	0.000	0.000	0.000	0.000
230	B	228	LEU	0	-0.019	-0.011	60.309	-0.027	-0.027	0.000	0.000	0.000	0.000
231	B	229	GLU	-1	-0.903	-0.942	64.328	-4.572	-4.572	0.000	0.000	0.000	0.000
232	B	230	GLY	0	0.007	-0.003	66.780	-0.013	-0.013	0.000	0.000	0.000	0.000
233	B	231	TYR	0	0.019	-0.006	61.559	-0.011	-0.011	0.000	0.000	0.000	0.000
234	B	232	ALA	0	0.030	0.028	61.726	-0.089	-0.089	0.000	0.000	0.000	0.000
235	B	233	PHE	0	0.065	0.001	57.492	-0.104	-0.104	0.000	0.000	0.000	0.000
236	B	234	GLU	-1	-0.854	-0.940	60.139	-5.028	-5.028	0.000	0.000	0.000	0.000
237	B	235	HIS	0	-0.016	0.004	59.834	-0.033	-0.033	0.000	0.000	0.000	0.000
238	B	236	ILE	0	-0.014	-0.015	55.856	-0.097	-0.097	0.000	0.000	0.000	0.000
239	B	237	VAL	0	-0.067	-0.029	54.710	-0.134	-0.134	0.000	0.000	0.000	0.000
240	B	238	TYR	0	0.038	0.002	56.022	-0.065	-0.065	0.000	0.000	0.000	0.000
241	B	239	GLY	0	0.006	0.026	58.203	-0.059	-0.059	0.000	0.000	0.000	0.000
242	B	240	ASP	-1	-0.840	-0.899	59.073	-4.899	-4.899	0.000	0.000	0.000	0.000
243	B	241	PHE	0	-0.029	-0.027	56.904	-0.041	-0.041	0.000	0.000	0.000	0.000
244	B	242	SER	0	-0.056	-0.052	62.227	0.047	0.047	0.000	0.000	0.000	0.000
245	B	243	HIS	0	-0.022	-0.001	64.629	0.138	0.138	0.000	0.000	0.000	0.000
246	B	244	SER	0	-0.017	-0.009	62.474	-0.071	-0.071	0.000	0.000	0.000	0.000
247	B	245	GLN	0	-0.024	-0.022	58.947	-0.107	-0.107	0.000	0.000	0.000	0.000
248	B	246	LEU	0	0.053	0.042	55.348	0.049	0.049	0.000	0.000	0.000	0.000
249	B	247	GLY	0	0.023	0.015	58.331	-0.065	-0.065	0.000	0.000	0.000	0.000
250	B	248	GLY	0	0.005	-0.001	56.908	-0.010	-0.010	0.000	0.000	0.000	0.000
251	B	249	LEU	0	-0.005	0.006	53.189	-0.089	-0.089	0.000	0.000	0.000	0.000
252	B	250	HIS	0	-0.018	-0.031	51.593	0.003	0.003	0.000	0.000	0.000	0.000
253	B	251	LEU	0	0.014	0.010	49.506	-0.137	-0.137	0.000	0.000	0.000	0.000
254	B	252	LEU	0	-0.013	-0.008	44.412	0.078	0.078	0.000	0.000	0.000	0.000
255	B	253	ILE	0	0.008	-0.003	48.597	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	254	GLY	0	0.018	0.010	50.835	0.087	0.087	0.000	0.000	0.000	0.000
257	B	255	LEU	0	-0.013	0.003	48.512	0.062	0.062	0.000	0.000	0.000	0.000
258	B	256	ALA	0	0.010	-0.005	49.260	0.045	0.045	0.000	0.000	0.000	0.000
259	B	257	LYS	1	0.812	0.907	50.955	5.465	5.465	0.000	0.000	0.000	0.000
260	B	258	ARG	1	0.915	0.961	54.510	5.533	5.533	0.000	0.000	0.000	0.000
261	B	259	PHE	0	-0.037	-0.033	48.575	0.035	0.035	0.000	0.000	0.000	0.000
262	B	260	LYS	1	0.906	0.964	50.073	6.204	6.204	0.000	0.000	0.000	0.000
263	B	261	GLU	-1	-0.901	-0.943	54.434	-5.478	-5.478	0.000	0.000	0.000	0.000
264	B	262	SER	0	-0.071	-0.041	56.736	0.105	0.105	0.000	0.000	0.000	0.000
265	B	263	PRO	0	-0.004	0.011	52.799	-0.052	-0.052	0.000	0.000	0.000	0.000
266	B	264	PHE	0	-0.052	-0.042	50.386	0.088	0.088	0.000	0.000	0.000	0.000
267	B	265	GLU	-1	-0.898	-0.939	48.182	-6.682	-6.682	0.000	0.000	0.000	0.000
268	B	266	LEU	0	-0.049	-0.039	46.388	0.080	0.080	0.000	0.000	0.000	0.000
269	B	267	GLU	-1	-0.903	-0.944	44.743	-7.041	-7.041	0.000	0.000	0.000	0.000
270	B	268	ASP	-1	-0.849	-0.927	40.149	-7.786	-7.786	0.000	0.000	0.000	0.000
271	B	269	PHE	0	0.005	-0.006	41.157	-0.195	-0.195	0.000	0.000	0.000	0.000
272	B	270	ILE	0	-0.022	-0.003	38.705	-0.084	-0.084	0.000	0.000	0.000	0.000
273	B	271	PRO	0	0.021	0.025	36.266	-0.036	-0.036	0.000	0.000	0.000	0.000
274	B	272	MET	0	-0.014	-0.019	34.550	-0.269	-0.269	0.000	0.000	0.000	0.000
275	B	273	ASP	-1	-0.810	-0.904	33.411	-8.881	-8.881	0.000	0.000	0.000	0.000
276	B	274	SER	0	-0.021	-0.030	35.328	-0.149	-0.149	0.000	0.000	0.000	0.000
277	B	275	THR	0	-0.031	-0.026	38.061	0.027	0.027	0.000	0.000	0.000	0.000
278	B	276	VAL	0	-0.020	-0.013	40.702	0.149	0.149	0.000	0.000	0.000	0.000
279	B	277	LYS	1	0.826	0.929	38.734	7.833	7.833	0.000	0.000	0.000	0.000
280	B	278	ASN	0	-0.020	-0.010	43.463	0.096	0.096	0.000	0.000	0.000	0.000
281	B	279	TYR	0	0.021	0.014	41.973	-0.121	-0.121	0.000	0.000	0.000	0.000
282	B	280	PHE	0	0.062	0.029	46.933	0.177	0.177	0.000	0.000	0.000	0.000
283	B	281	ILE	0	-0.017	0.000	49.377	-0.057	-0.057	0.000	0.000	0.000	0.000
284	B	282	THR	0	0.007	-0.017	51.643	0.147	0.147	0.000	0.000	0.000	0.000
285	B	283	ASP	-1	-0.767	-0.850	54.351	-5.525	-5.525	0.000	0.000	0.000	0.000
286	B	284	ALA	0	-0.006	-0.007	55.668	0.077	0.077	0.000	0.000	0.000	0.000
287	B	285	GLN	0	-0.067	-0.011	57.656	0.079	0.079	0.000	0.000	0.000	0.000
288	B	286	THR	0	-0.058	-0.063	60.838	0.086	0.086	0.000	0.000	0.000	0.000
289	B	287	GLY	0	0.020	0.017	59.809	0.070	0.070	0.000	0.000	0.000	0.000
290	B	288	SER	0	-0.075	-0.022	60.090	-0.040	-0.040	0.000	0.000	0.000	0.000
291	B	289	SER	0	0.013	-0.005	55.762	-0.103	-0.103	0.000	0.000	0.000	0.000
292	B	290	LYS	1	0.805	0.882	54.037	5.840	5.840	0.000	0.000	0.000	0.000
293	B	291	CYS	0	-0.042	-0.004	52.217	-0.060	-0.060	0.000	0.000	0.000	0.000
294	B	292	VAL	0	0.030	0.012	48.592	-0.145	-0.145	0.000	0.000	0.000	0.000
295	B	293	CYS	0	-0.031	-0.005	49.896	0.162	0.162	0.000	0.000	0.000	0.000
296	B	294	SER	0	-0.019	-0.010	48.107	-0.147	-0.147	0.000	0.000	0.000	0.000
297	B	295	VAL	0	0.005	0.015	46.737	0.146	0.146	0.000	0.000	0.000	0.000
298	B	296	ILE	0	0.001	0.006	44.975	-0.188	-0.188	0.000	0.000	0.000	0.000
299	B	297	ASP	-1	-0.772	-0.894	43.839	-6.917	-6.917	0.000	0.000	0.000	0.000
300	B	298	LEU	0	0.008	0.000	44.783	-0.173	-0.173	0.000	0.000	0.000	0.000
301	B	299	LEU	0	-0.009	0.002	47.265	0.034	0.034	0.000	0.000	0.000	0.000
302	B	300	LEU	0	-0.001	0.001	48.710	0.052	0.052	0.000	0.000	0.000	0.000
303	B	301	ASP	-1	-0.780	-0.890	51.804	-5.922	-5.922	0.000	0.000	0.000	0.000
304	B	302	ASP	-1	-0.837	-0.923	47.839	-6.496	-6.496	0.000	0.000	0.000	0.000
305	B	303	PHE	0	-0.045	-0.017	51.504	0.041	0.041	0.000	0.000	0.000	0.000
306	B	304	VAL	0	0.000	-0.008	53.136	0.107	0.107	0.000	0.000	0.000	0.000
307	B	305	GLU	-1	-0.865	-0.900	52.464	-5.950	-5.950	0.000	0.000	0.000	0.000
308	B	306	ILE	0	-0.014	0.005	50.087	0.073	0.073	0.000	0.000	0.000	0.000
309	B	307	ILE	0	-0.026	-0.021	54.700	0.084	0.084	0.000	0.000	0.000	0.000
310	B	308	LYS	1	0.880	0.947	57.710	5.233	5.233	0.000	0.000	0.000	0.000
311	B	309	SER	0	-0.041	-0.010	57.163	0.096	0.096	0.000	0.000	0.000	0.000
312	B	310	GLN	0	-0.060	-0.025	55.956	0.028	0.028	0.000	0.000	0.000	0.000
313	B	311	ASP	-1	-0.872	-0.926	60.297	-4.836	-4.836	0.000	0.000	0.000	0.000
314	B	312	LEU	0	0.020	-0.018	63.395	-0.049	-0.049	0.000	0.000	0.000	0.000
315	B	313	SER	0	-0.083	-0.044	65.763	0.062	0.062	0.000	0.000	0.000	0.000
316	B	314	VAL	0	-0.039	-0.018	63.874	0.053	0.053	0.000	0.000	0.000	0.000
317	B	315	VAL	0	0.050	0.019	66.578	-0.014	-0.014	0.000	0.000	0.000	0.000
318	B	316	SER	0	-0.003	-0.010	62.273	-0.028	-0.028	0.000	0.000	0.000	0.000
319	B	317	LYS	1	0.875	0.961	58.853	5.399	5.399	0.000	0.000	0.000	0.000
320	B	318	VAL	0	0.026	0.005	53.870	-0.043	-0.043	0.000	0.000	0.000	0.000
321	B	319	VAL	0	-0.023	0.007	53.981	0.007	0.007	0.000	0.000	0.000	0.000
322	B	320	LYS	1	0.857	0.927	48.998	6.355	6.355	0.000	0.000	0.000	0.000
323	B	321	VAL	0	0.032	0.012	48.485	0.078	0.078	0.000	0.000	0.000	0.000
324	B	322	THR	0	-0.001	0.003	43.780	-0.087	-0.087	0.000	0.000	0.000	0.000
325	B	323	ILE	0	0.026	-0.001	43.049	0.050	0.050	0.000	0.000	0.000	0.000
326	B	324	ASP	-1	-0.795	-0.870	38.526	-7.984	-7.984	0.000	0.000	0.000	0.000
327	B	325	TYR	0	-0.015	-0.009	36.471	-0.291	-0.291	0.000	0.000	0.000	0.000
328	B	326	THR	0	-0.009	-0.008	39.561	-0.114	-0.114	0.000	0.000	0.000	0.000
329	B	327	GLU	-1	-0.858	-0.901	41.897	-6.523	-6.523	0.000	0.000	0.000	0.000
330	B	328	ILE	0	-0.006	-0.002	43.307	-0.063	-0.063	0.000	0.000	0.000	0.000
331	B	329	SER	0	-0.031	-0.022	47.047	0.154	0.154	0.000	0.000	0.000	0.000
332	B	330	PHE	0	0.029	0.013	49.379	-0.058	-0.058	0.000	0.000	0.000	0.000
333	B	331	MET	0	-0.045	-0.025	53.063	0.031	0.031	0.000	0.000	0.000	0.000
334	B	332	LEU	0	-0.021	-0.002	56.490	-0.004	-0.004	0.000	0.000	0.000	0.000
335	B	333	TRP	0	0.005	0.000	59.466	0.085	0.085	0.000	0.000	0.000	0.000
336	B	334	CYS	0	-0.032	0.004	62.900	-0.059	-0.059	0.000	0.000	0.000	0.000
337	B	335	LYS	1	0.882	0.936	65.846	4.465	4.465	0.000	0.000	0.000	0.000
338	B	336	ASP	-1	-0.906	-0.947	69.557	-4.351	-4.351	0.000	0.000	0.000	0.000
339	B	337	GLY	0	0.001	0.009	70.357	0.049	0.049	0.000	0.000	0.000	0.000
340	B	338	HIS	0	-0.045	-0.010	67.704	-0.031	-0.031	0.000	0.000	0.000	0.000
341	B	339	VAL	0	0.003	-0.016	61.298	-0.013	-0.013	0.000	0.000	0.000	0.000
342	B	340	GLU	-1	-0.923	-0.956	64.209	-4.699	-4.699	0.000	0.000	0.000	0.000
343	B	341	THR	0	-0.025	-0.030	59.549	-0.074	-0.074	0.000	0.000	0.000	0.000
344	B	342	PHE	0	0.037	0.000	54.234	0.009	0.009	0.000	0.000	0.000	0.000
345	B	343	TYR	0	0.004	0.024	53.902	-0.023	-0.023	0.000	0.000	0.000	0.000
346	B	344	PRO	0	0.023	-0.002	48.932	0.024	0.024	0.000	0.000	0.000	0.000
347	B	345	LYS	1	0.817	0.901	50.316	6.331	6.331	0.000	0.000	0.000	0.000
348	B	346	LEU	0	-0.034	-0.033	49.667	-0.115	-0.115	0.000	0.000	0.000	0.000
349	B	347	GLN	-1	-0.831	-0.886	43.081	-6.561	-6.561	0.000	0.000	0.000	0.000
350	B	601	HOH	0	-0.080	-0.060	63.239	0.034	0.034	0.000	0.000	0.000	0.000
351	B	602	HOH	0	-0.031	-0.029	41.167	-0.071	-0.071	0.000	0.000	0.000	0.000
352	B	603	HOH	0	-0.049	-0.034	19.367	0.178	0.178	0.000	0.000	0.000	0.000
353	B	604	HOH	0	-0.006	-0.009	22.543	-0.099	-0.099	0.000	0.000	0.000	0.000
354	B	605	HOH	0	-0.013	-0.012	36.792	-0.111	-0.111	0.000	0.000	0.000	0.000
355	B	606	HOH	0	-0.072	-0.048	22.221	0.220	0.220	0.000	0.000	0.000	0.000
356	B	607	HOH	0	0.022	0.019	42.721	0.030	0.030	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:-1:GLY )