FMO DATABASE

FMODB ID: QYMMY

Calculation Name: 2GZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GZ6

Chain ID: A

ChEMBL ID:

UniProt ID: A4UA16

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, 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	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6842221.740411
FMO2-HF: Nuclear repulsion	6688269.907741
FMO2-HF: Total energy	-153951.83267
FMO2-MP2: Total energy	-154395.044189

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:LYS)

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

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.
-162.185	-157.172	17.126	-6.241	-15.897	-0.066

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.936 / q_NPA : 0.963

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	LEU	0	0.154	0.077	2.639	-1.877	1.359	0.891	-1.130	-2.997	0.000
4	A	6	GLN	0	0.100	0.061	4.728	1.829	1.950	-0.001	-0.009	-0.111	0.000
5	A	7	ALA	0	-0.033	-0.033	7.334	2.246	2.246	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.003	0.013	4.338	1.716	1.832	-0.001	-0.006	-0.109	0.000
7	A	9	ALA	0	0.035	0.024	8.208	1.774	1.774	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.002	0.002	10.489	1.483	1.483	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.015	-0.005	10.946	1.383	1.383	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.024	-0.016	9.926	2.196	2.196	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.905	0.972	14.177	17.702	17.702	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.007	-0.004	15.947	1.409	1.409	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.018	0.018	16.797	0.806	0.806	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.003	0.006	18.275	0.748	0.748	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.052	-0.029	20.220	0.722	0.722	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.041	-0.034	21.224	0.916	0.916	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.886	-0.910	21.372	-11.943	-11.943	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.018	-0.012	21.171	0.496	0.496	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.033	-0.023	23.940	0.477	0.477	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.051	0.028	25.226	0.469	0.469	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.004	0.035	27.059	0.466	0.466	0.000	0.000	0.000	0.000
22	A	24	TRP	0	-0.028	-0.053	26.792	0.613	0.613	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.879	-0.905	30.176	-8.831	-8.831	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.031	-0.028	30.582	0.458	0.458	0.000	0.000	0.000	0.000
25	A	27	HIS	1	0.849	0.933	31.208	9.216	9.216	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.032	-0.026	33.379	0.165	0.165	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.007	0.013	34.516	0.123	0.123	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.707	-0.810	37.669	-6.904	-6.904	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.028	-0.023	41.232	0.025	0.025	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.986	-1.002	43.936	-6.342	-6.342	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.027	-0.010	42.765	0.079	0.079	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.004	0.008	39.422	0.008	0.008	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.073	-0.069	35.661	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.030	0.013	37.446	0.097	0.097	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.005	-0.036	33.923	-0.141	-0.141	0.000	0.000	0.000	0.000
36	A	38	CYS	0	-0.074	-0.010	34.189	-0.295	-0.295	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.017	0.030	32.244	0.211	0.211	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.748	-0.898	33.570	-8.598	-8.598	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.816	0.889	27.262	9.934	9.934	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.025	-0.013	30.602	-0.189	-0.189	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.004	0.002	33.042	0.022	0.022	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.926	0.968	33.689	7.476	7.476	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.008	-0.002	37.200	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.094	-0.057	35.364	0.208	0.208	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.883	-0.952	40.347	-7.094	-7.094	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.013	-0.019	40.566	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.880	-0.935	42.376	-6.924	-6.924	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.699	0.852	40.320	7.036	7.036	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.073	0.005	37.401	0.044	0.044	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.049	0.027	37.443	-0.304	-0.304	0.000	0.000	0.000	0.000
51	A	53	TRP	0	-0.008	-0.028	34.340	-0.296	-0.296	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.012	-0.011	31.452	-0.306	-0.306	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.037	-0.008	33.587	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.084	0.023	35.214	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.891	0.955	29.329	10.147	10.147	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.020	0.023	30.371	-0.342	-0.342	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.001	0.008	31.513	-0.130	-0.130	0.000	0.000	0.000	0.000
58	A	60	TRP	0	-0.037	-0.025	24.665	-0.254	-0.254	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.007	-0.016	25.714	-0.330	-0.330	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.009	-0.016	27.468	-0.301	-0.301	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.001	-0.006	29.647	0.098	0.098	0.000	0.000	0.000	0.000
62	A	64	MET	0	0.004	0.021	23.645	-0.188	-0.188	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.011	-0.004	22.974	-0.303	-0.303	0.000	0.000	0.000	0.000
64	A	66	CYS	0	-0.098	-0.045	26.304	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.056	-0.041	28.981	0.213	0.213	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.038	-0.009	23.436	0.027	0.027	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.098	-0.045	20.737	-0.483	-0.483	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.835	-0.908	24.500	-10.575	-10.575	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.924	0.980	27.599	9.119	9.119	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.870	0.927	24.469	11.258	11.258	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.887	-0.950	31.466	-7.936	-7.936	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.049	-0.045	30.241	0.110	0.110	0.000	0.000	0.000	0.000
73	A	75	TRP	0	0.029	0.002	24.945	0.048	0.048	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.083	0.026	31.991	0.078	0.078	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.906	0.969	34.792	7.734	7.734	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.030	-0.009	32.281	0.210	0.210	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.025	0.031	33.520	0.133	0.133	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.908	0.964	35.407	7.339	7.339	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.057	-0.049	39.028	0.308	0.308	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.052	0.045	37.976	0.150	0.150	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.023	0.006	38.448	0.127	0.127	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.872	0.919	40.025	7.149	7.149	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.010	0.021	42.045	0.090	0.090	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.019	0.004	38.309	0.099	0.099	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.014	0.008	42.875	0.078	0.078	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.050	-0.017	45.015	0.036	0.036	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.043	0.023	46.143	0.121	0.121	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.020	-0.008	44.023	0.014	0.014	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.799	0.881	44.961	6.672	6.672	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.777	-0.881	47.197	-6.292	-6.292	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.868	-0.952	50.310	-5.810	-5.810	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-1.033	-1.013	51.434	-5.785	-5.785	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.082	-0.036	49.007	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.025	-0.003	46.137	-0.309	-0.309	0.000	0.000	0.000	0.000
95	A	97	TRP	0	0.010	0.003	41.830	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	TYR	0	0.045	0.020	44.070	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.081	-0.037	37.916	-0.196	-0.196	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.020	-0.023	40.955	-0.215	-0.215	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.003	0.026	43.238	0.127	0.127	0.000	0.000	0.000	0.000
100	A	102	THR	0	0.057	0.037	44.526	-0.131	-0.131	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.853	0.917	44.363	6.657	6.657	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.043	0.020	45.644	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.023	-0.016	46.724	0.056	0.056	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.908	-0.949	47.732	-5.926	-5.926	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.024	0.012	48.173	-0.159	-0.159	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.032	-0.015	45.470	0.124	0.124	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.002	-0.001	47.623	-0.088	-0.088	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.010	-0.037	43.823	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	111	PRO	0	-0.040	-0.009	45.787	0.021	0.021	0.000	0.000	0.000	0.000
110	A	112	TYR	0	0.051	0.035	45.034	-0.186	-0.186	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.014	0.004	39.008	-0.116	-0.116	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.086	0.045	39.494	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.017	-0.013	35.135	-0.131	-0.131	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.001	0.010	36.983	-0.255	-0.255	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.765	-0.872	38.745	-7.428	-7.428	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.033	0.004	35.042	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.002	-0.027	31.572	-0.264	-0.264	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.018	0.027	35.069	-0.135	-0.135	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.015	0.007	36.875	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	122	MET	0	-0.050	-0.019	31.460	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.004	0.002	33.288	-0.182	-0.182	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.026	-0.022	34.429	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.025	0.014	34.234	0.167	0.167	0.000	0.000	0.000	0.000
124	A	126	GLN	0	0.034	0.028	30.043	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.000	-0.026	33.295	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.022	-0.007	35.707	0.108	0.108	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.062	-0.004	31.903	0.118	0.118	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.017	-0.013	32.914	0.038	0.038	0.000	0.000	0.000	0.000
129	A	131	SER	0	-0.083	-0.052	34.558	0.140	0.140	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.007	0.008	38.079	0.160	0.160	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.791	-0.891	40.228	-7.002	-7.002	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.859	-0.944	42.487	-7.147	-7.147	0.000	0.000	0.000	0.000
133	A	135	TRP	0	-0.024	-0.019	42.344	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.007	-0.002	40.297	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.973	0.984	40.993	7.146	7.146	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.907	-0.944	42.018	-6.781	-6.781	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.086	-0.038	41.630	0.025	0.025	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.022	0.012	38.713	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	141	MET	0	-0.007	-0.005	40.489	-0.112	-0.112	0.000	0.000	0.000	0.000
140	A	142	GLN	0	0.022	0.028	42.735	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.020	0.025	40.534	0.044	0.044	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.067	0.013	37.297	0.030	0.030	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.016	-0.026	40.667	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.118	-0.078	43.603	0.227	0.227	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.021	-0.028	38.606	0.059	0.059	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.008	0.005	40.546	0.015	0.015	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.868	0.966	43.034	6.739	6.739	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.835	0.928	42.419	6.881	6.881	0.000	0.000	0.000	0.000
149	A	165	THR	0	-0.009	-0.013	48.701	0.008	0.008	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.963	0.972	42.716	7.229	7.229	0.000	0.000	0.000	0.000
151	A	167	PRO	0	-0.017	0.016	43.804	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	168	MET	0	-0.008	-0.019	38.919	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	169	LYS	1	0.768	0.882	35.213	9.056	9.056	0.000	0.000	0.000	0.000
154	A	170	ALA	0	0.062	0.021	34.474	-0.150	-0.150	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.068	0.028	26.605	0.001	0.001	0.000	0.000	0.000	0.000
156	A	172	ALA	0	-0.040	-0.047	30.620	-0.177	-0.177	0.000	0.000	0.000	0.000
157	A	173	VAL	0	-0.006	0.010	31.730	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	174	PRO	0	0.056	0.046	30.868	0.005	0.005	0.000	0.000	0.000	0.000
159	A	175	MET	0	-0.007	0.004	25.125	-0.125	-0.125	0.000	0.000	0.000	0.000
160	A	176	ILE	0	-0.037	-0.020	29.349	-0.148	-0.148	0.000	0.000	0.000	0.000
161	A	177	LEU	0	0.044	0.024	31.651	0.076	0.076	0.000	0.000	0.000	0.000
162	A	178	ALA	0	0.014	0.017	28.768	0.077	0.077	0.000	0.000	0.000	0.000
163	A	179	ASN	0	-0.043	-0.038	26.511	-0.311	-0.311	0.000	0.000	0.000	0.000
164	A	180	LEU	0	-0.048	-0.011	29.423	0.047	0.047	0.000	0.000	0.000	0.000
165	A	181	THR	0	0.004	-0.024	32.555	0.225	0.225	0.000	0.000	0.000	0.000
166	A	182	LEU	0	0.027	0.013	25.374	0.091	0.091	0.000	0.000	0.000	0.000
167	A	183	GLU	-1	-0.857	-0.922	27.575	-11.026	-11.026	0.000	0.000	0.000	0.000
168	A	184	MET	0	-0.051	-0.013	30.975	0.256	0.256	0.000	0.000	0.000	0.000
169	A	185	GLU	-1	-0.905	-0.940	29.407	-10.407	-10.407	0.000	0.000	0.000	0.000
170	A	186	TRP	0	-0.058	-0.043	33.221	0.270	0.270	0.000	0.000	0.000	0.000
171	A	187	LEU	0	-0.039	-0.027	35.053	0.307	0.307	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.053	-0.014	35.641	0.284	0.284	0.000	0.000	0.000	0.000
173	A	189	PRO	0	0.009	0.001	37.564	-0.105	-0.105	0.000	0.000	0.000	0.000
174	A	190	GLN	0	0.051	0.009	34.434	0.055	0.055	0.000	0.000	0.000	0.000
175	A	191	GLU	-1	-0.930	-0.955	34.754	-8.266	-8.266	0.000	0.000	0.000	0.000
176	A	192	THR	0	0.002	-0.006	36.287	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	193	LEU	0	0.030	0.023	29.880	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.905	-0.959	30.247	-10.891	-10.891	0.000	0.000	0.000	0.000
179	A	195	ASN	0	-0.017	-0.009	32.255	-0.287	-0.287	0.000	0.000	0.000	0.000
180	A	196	VAL	0	-0.006	0.004	32.024	-0.064	-0.064	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.014	0.008	27.000	-0.222	-0.222	0.000	0.000	0.000	0.000
182	A	198	ALA	0	0.011	0.005	29.022	-0.302	-0.302	0.000	0.000	0.000	0.000
183	A	199	ALA	0	0.005	0.000	30.751	-0.087	-0.087	0.000	0.000	0.000	0.000
184	A	200	THR	0	-0.014	-0.027	27.660	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	201	VAL	0	-0.023	-0.009	25.323	-0.220	-0.220	0.000	0.000	0.000	0.000
186	A	202	GLN	0	-0.032	-0.020	27.525	-0.078	-0.078	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.754	-0.859	30.395	-9.217	-9.217	0.000	0.000	0.000	0.000
188	A	204	VAL	0	-0.048	-0.030	25.459	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	205	MET	0	-0.026	-0.026	22.070	-0.303	-0.303	0.000	0.000	0.000	0.000
190	A	206	GLY	0	-0.032	-0.008	26.719	-0.091	-0.091	0.000	0.000	0.000	0.000
191	A	207	ASP	-1	-0.835	-0.905	30.210	-9.014	-9.014	0.000	0.000	0.000	0.000
192	A	208	PHE	0	-0.083	-0.055	29.091	0.090	0.090	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.019	-0.004	24.076	-0.287	-0.287	0.000	0.000	0.000	0.000
194	A	210	ASP	-1	-0.808	-0.869	27.416	-10.087	-10.087	0.000	0.000	0.000	0.000
195	A	211	GLN	0	-0.011	-0.034	25.653	-0.543	-0.543	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.947	-0.961	26.945	-10.827	-10.827	0.000	0.000	0.000	0.000
197	A	213	GLN	0	-0.029	-0.016	27.286	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	214	GLY	0	-0.002	0.011	23.595	-0.524	-0.524	0.000	0.000	0.000	0.000
199	A	215	LEU	0	-0.028	-0.022	22.769	-0.745	-0.745	0.000	0.000	0.000	0.000
200	A	216	MET	0	-0.025	0.001	23.497	0.252	0.252	0.000	0.000	0.000	0.000
201	A	217	TYR	0	0.001	0.001	26.173	0.146	0.146	0.000	0.000	0.000	0.000
202	A	218	GLU	-1	-0.791	-0.889	28.288	-11.032	-11.032	0.000	0.000	0.000	0.000
203	A	219	ASN	0	-0.064	-0.042	31.282	0.244	0.244	0.000	0.000	0.000	0.000
204	A	220	VAL	0	0.003	0.027	33.265	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	221	ALA	0	0.025	0.001	36.043	0.192	0.192	0.000	0.000	0.000	0.000
206	A	222	PRO	0	-0.045	-0.045	37.960	-0.183	-0.183	0.000	0.000	0.000	0.000
207	A	223	ASP	-1	-0.864	-0.909	38.849	-8.022	-8.022	0.000	0.000	0.000	0.000
208	A	224	GLY	0	0.051	0.041	35.548	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	225	SER	0	-0.069	-0.037	35.097	-0.183	-0.183	0.000	0.000	0.000	0.000
210	A	226	HIS	1	0.837	0.886	31.927	9.613	9.613	0.000	0.000	0.000	0.000
211	A	227	ILE	0	0.026	-0.002	37.146	0.278	0.278	0.000	0.000	0.000	0.000
212	A	228	ASP	-1	-0.856	-0.912	38.681	-8.125	-8.125	0.000	0.000	0.000	0.000
213	A	229	CYS	0	-0.142	-0.058	39.479	0.243	0.243	0.000	0.000	0.000	0.000
214	A	230	PHE	0	0.040	0.010	38.687	-0.152	-0.152	0.000	0.000	0.000	0.000
215	A	231	GLU	-1	-0.866	-0.935	36.861	-8.071	-8.071	0.000	0.000	0.000	0.000
216	A	232	GLY	0	0.003	-0.018	35.579	-0.277	-0.277	0.000	0.000	0.000	0.000
217	A	233	ARG	1	0.813	0.915	34.689	8.080	8.080	0.000	0.000	0.000	0.000
218	A	234	LEU	0	-0.040	0.009	31.740	-0.268	-0.268	0.000	0.000	0.000	0.000
219	A	235	ILE	0	0.049	0.032	26.328	-0.165	-0.165	0.000	0.000	0.000	0.000
220	A	236	ASN	0	0.006	-0.001	26.558	-0.270	-0.270	0.000	0.000	0.000	0.000
221	A	237	PRO	0	0.032	0.010	22.638	-0.292	-0.292	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.054	0.021	21.432	-0.514	-0.514	0.000	0.000	0.000	0.000
223	A	239	HIS	1	0.787	0.883	22.285	10.982	10.982	0.000	0.000	0.000	0.000
224	A	240	GLY	0	0.083	0.041	23.673	0.020	0.020	0.000	0.000	0.000	0.000
225	A	241	ILE	0	-0.010	-0.006	17.413	-0.372	-0.372	0.000	0.000	0.000	0.000
226	A	242	GLU	-1	-0.866	-0.953	19.351	-13.184	-13.184	0.000	0.000	0.000	0.000
227	A	243	ALA	0	-0.017	-0.016	21.281	-0.067	-0.067	0.000	0.000	0.000	0.000
228	A	244	MET	0	0.003	0.011	18.554	-0.095	-0.095	0.000	0.000	0.000	0.000
229	A	245	TRP	0	-0.026	-0.034	16.934	-0.380	-0.380	0.000	0.000	0.000	0.000
230	A	246	PHE	0	0.013	0.011	18.359	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	247	ILE	0	0.016	0.005	21.279	0.203	0.203	0.000	0.000	0.000	0.000
232	A	248	MET	0	-0.075	-0.036	14.363	-0.396	-0.396	0.000	0.000	0.000	0.000
233	A	249	ASP	-1	-0.940	-0.975	18.536	-15.100	-15.100	0.000	0.000	0.000	0.000
234	A	250	ILE	0	0.021	0.016	20.055	0.359	0.359	0.000	0.000	0.000	0.000
235	A	251	ALA	0	-0.003	-0.004	20.367	0.316	0.316	0.000	0.000	0.000	0.000
236	A	252	ARG	1	0.905	0.954	16.706	17.418	17.418	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.885	0.974	20.093	11.780	11.780	0.000	0.000	0.000	0.000
238	A	254	LYS	1	0.933	0.965	23.569	11.313	11.313	0.000	0.000	0.000	0.000
239	A	255	ASN	0	-0.057	-0.025	20.536	-0.379	-0.379	0.000	0.000	0.000	0.000
240	A	256	ASP	-1	-0.790	-0.861	21.509	-13.584	-13.584	0.000	0.000	0.000	0.000
241	A	257	SER	0	0.048	-0.006	17.747	-0.779	-0.779	0.000	0.000	0.000	0.000
242	A	258	LYS	1	0.919	0.983	18.162	12.141	12.141	0.000	0.000	0.000	0.000
243	A	259	THR	0	0.001	-0.031	20.083	-0.284	-0.284	0.000	0.000	0.000	0.000
244	A	260	ILE	0	0.015	0.007	15.027	-0.316	-0.316	0.000	0.000	0.000	0.000
245	A	261	ASN	0	-0.041	-0.045	14.291	-1.970	-1.970	0.000	0.000	0.000	0.000
246	A	262	GLN	0	0.018	0.020	16.579	-0.096	-0.096	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.059	0.034	17.935	0.102	0.102	0.000	0.000	0.000	0.000
248	A	264	VAL	0	-0.007	-0.014	11.960	-0.441	-0.441	0.000	0.000	0.000	0.000
249	A	265	ASP	-1	-0.864	-0.919	15.097	-18.728	-18.728	0.000	0.000	0.000	0.000
250	A	266	VAL	0	-0.001	0.000	16.978	0.060	0.060	0.000	0.000	0.000	0.000
251	A	267	VAL	0	-0.002	-0.007	14.371	0.180	0.180	0.000	0.000	0.000	0.000
252	A	268	LEU	0	-0.017	-0.018	11.404	-0.278	-0.278	0.000	0.000	0.000	0.000
253	A	269	ASN	0	-0.021	-0.002	15.497	-0.260	-0.260	0.000	0.000	0.000	0.000
254	A	270	ILE	0	-0.004	0.005	19.219	0.556	0.556	0.000	0.000	0.000	0.000
255	A	271	LEU	0	-0.027	-0.015	13.875	0.328	0.328	0.000	0.000	0.000	0.000
256	A	272	ASN	0	-0.075	-0.058	15.779	0.188	0.188	0.000	0.000	0.000	0.000
257	A	273	PHE	0	-0.015	0.005	18.895	0.481	0.481	0.000	0.000	0.000	0.000
258	A	274	ALA	0	0.024	-0.003	21.427	0.574	0.574	0.000	0.000	0.000	0.000
259	A	275	TRP	0	-0.020	-0.007	16.705	-0.294	-0.294	0.000	0.000	0.000	0.000
260	A	276	ASP	-1	-0.727	-0.828	20.678	-11.680	-11.680	0.000	0.000	0.000	0.000
261	A	277	ASN	0	-0.027	-0.049	20.469	-1.115	-1.115	0.000	0.000	0.000	0.000
262	A	278	GLU	-1	-1.006	-0.979	22.503	-10.948	-10.948	0.000	0.000	0.000	0.000
263	A	279	TYR	0	-0.030	-0.036	24.236	0.191	0.191	0.000	0.000	0.000	0.000
264	A	280	GLY	0	0.000	0.026	20.191	-0.291	-0.291	0.000	0.000	0.000	0.000
265	A	281	GLY	0	0.072	0.024	19.400	0.666	0.666	0.000	0.000	0.000	0.000
266	A	282	LEU	0	-0.046	-0.034	18.266	0.086	0.086	0.000	0.000	0.000	0.000
267	A	283	TYR	0	-0.001	-0.009	21.866	0.426	0.426	0.000	0.000	0.000	0.000
268	A	284	TYR	0	-0.058	-0.012	25.048	-0.339	-0.339	0.000	0.000	0.000	0.000
269	A	285	PHE	0	-0.031	-0.036	27.256	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	286	MET	0	-0.013	-0.003	26.352	-0.196	-0.196	0.000	0.000	0.000	0.000
271	A	287	ASP	-1	-0.746	-0.873	30.151	-8.877	-8.877	0.000	0.000	0.000	0.000
272	A	288	ALA	0	-0.003	-0.014	30.920	-0.097	-0.097	0.000	0.000	0.000	0.000
273	A	289	ALA	0	-0.042	-0.012	31.949	-0.066	-0.066	0.000	0.000	0.000	0.000
274	A	290	GLY	0	-0.030	-0.008	33.537	0.128	0.128	0.000	0.000	0.000	0.000
275	A	291	HIS	0	-0.044	-0.016	34.418	0.180	0.180	0.000	0.000	0.000	0.000
276	A	292	PRO	0	-0.016	-0.027	36.001	-0.224	-0.224	0.000	0.000	0.000	0.000
277	A	293	PRO	0	0.034	0.022	33.654	0.175	0.175	0.000	0.000	0.000	0.000
278	A	294	GLN	0	-0.023	-0.008	36.595	0.065	0.065	0.000	0.000	0.000	0.000
279	A	295	GLN	0	-0.007	-0.003	34.456	0.129	0.129	0.000	0.000	0.000	0.000
280	A	296	LEU	0	0.030	0.001	35.716	-0.120	-0.120	0.000	0.000	0.000	0.000
281	A	297	GLU	-1	-0.913	-0.957	32.509	-9.091	-9.091	0.000	0.000	0.000	0.000
282	A	298	TRP	0	-0.034	-0.006	29.303	-0.489	-0.489	0.000	0.000	0.000	0.000
283	A	299	ASP	-1	-0.867	-0.945	29.267	-10.355	-10.355	0.000	0.000	0.000	0.000
284	A	300	GLN	0	-0.011	-0.022	28.514	-0.407	-0.407	0.000	0.000	0.000	0.000
285	A	301	LYS	1	0.742	0.873	23.348	12.278	12.278	0.000	0.000	0.000	0.000
286	A	302	LEU	0	0.010	-0.001	24.775	0.159	0.159	0.000	0.000	0.000	0.000
287	A	303	TRP	0	0.020	0.006	22.367	-0.486	-0.486	0.000	0.000	0.000	0.000
288	A	304	TRP	0	-0.047	-0.026	21.074	-0.852	-0.852	0.000	0.000	0.000	0.000
289	A	305	VAL	0	0.049	0.035	21.045	-0.536	-0.536	0.000	0.000	0.000	0.000
290	A	306	HIS	0	0.040	0.020	17.808	-0.789	-0.789	0.000	0.000	0.000	0.000
291	A	307	LEU	0	-0.009	-0.008	16.644	-1.016	-1.016	0.000	0.000	0.000	0.000
292	A	308	GLU	-1	-0.730	-0.835	16.523	-15.430	-15.430	0.000	0.000	0.000	0.000
293	A	309	SER	0	0.027	0.007	15.433	-0.604	-0.604	0.000	0.000	0.000	0.000
294	A	310	LEU	0	-0.047	-0.008	11.810	-1.483	-1.483	0.000	0.000	0.000	0.000
295	A	311	VAL	0	0.008	0.005	11.825	-1.989	-1.989	0.000	0.000	0.000	0.000
296	A	312	ALA	0	0.023	0.010	13.239	-1.016	-1.016	0.000	0.000	0.000	0.000
297	A	313	LEU	0	-0.033	-0.005	9.682	-1.023	-1.023	0.000	0.000	0.000	0.000
298	A	314	ALA	0	0.000	0.006	8.265	-3.031	-3.031	0.000	0.000	0.000	0.000
299	A	315	MET	0	-0.026	-0.012	9.259	-1.625	-1.625	0.000	0.000	0.000	0.000
300	A	316	GLY	0	0.077	0.027	11.277	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	317	TYR	0	-0.046	-0.007	2.035	-14.023	-17.446	9.322	-2.108	-3.790	-0.026
302	A	318	ARG	1	0.922	0.954	7.595	20.928	20.928	0.000	0.000	0.000	0.000
303	A	319	LEU	0	-0.089	-0.055	9.325	0.823	0.823	0.000	0.000	0.000	0.000
304	A	320	THR	0	-0.032	-0.023	10.434	0.720	0.720	0.000	0.000	0.000	0.000
305	A	321	GLY	0	0.001	0.010	6.673	0.368	0.368	0.000	0.000	0.000	0.000
306	A	322	ARG	1	0.803	0.889	6.810	19.102	19.102	0.000	0.000	0.000	0.000
307	A	323	ASP	-1	-0.855	-0.937	4.265	-58.666	-58.549	-0.001	-0.028	-0.088	0.000
308	A	324	ALA	0	-0.030	-0.024	6.036	-1.954	-1.954	0.000	0.000	0.000	0.000
309	A	325	CYS	0	-0.019	0.001	7.484	2.526	2.526	0.000	0.000	0.000	0.000
310	A	326	TRP	0	0.045	0.016	2.525	-15.582	-10.774	6.917	-2.957	-8.769	-0.040
311	A	327	ALA	0	0.005	0.005	5.050	2.332	2.370	-0.001	-0.003	-0.033	0.000
312	A	328	TRP	0	0.044	0.007	6.887	2.843	2.843	0.000	0.000	0.000	0.000
313	A	329	TYR	0	-0.023	0.016	6.542	2.926	2.926	0.000	0.000	0.000	0.000
314	A	330	GLN	0	-0.028	-0.022	4.983	1.339	1.339	0.000	0.000	0.000	0.000
315	A	331	LYS	1	0.953	1.001	8.328	22.011	22.011	0.000	0.000	0.000	0.000
316	A	332	MET	0	0.007	0.013	11.781	2.307	2.307	0.000	0.000	0.000	0.000
317	A	333	HIS	0	0.029	0.025	9.803	0.824	0.824	0.000	0.000	0.000	0.000
318	A	334	ASP	-1	-0.863	-0.935	10.564	-22.328	-22.328	0.000	0.000	0.000	0.000
319	A	335	TYR	0	-0.039	-0.007	12.759	1.363	1.363	0.000	0.000	0.000	0.000
320	A	336	SER	0	0.008	-0.023	15.412	1.385	1.385	0.000	0.000	0.000	0.000
321	A	337	TRP	0	-0.038	-0.034	12.741	1.686	1.686	0.000	0.000	0.000	0.000
322	A	338	GLN	0	-0.046	-0.024	14.618	0.019	0.019	0.000	0.000	0.000	0.000
323	A	339	HIS	0	-0.051	-0.014	17.776	1.093	1.093	0.000	0.000	0.000	0.000
324	A	340	PHE	0	-0.054	-0.024	19.814	0.641	0.641	0.000	0.000	0.000	0.000
325	A	341	ALA	0	-0.014	0.010	18.544	0.550	0.550	0.000	0.000	0.000	0.000
326	A	342	ASP	-1	-0.691	-0.819	20.687	-10.506	-10.506	0.000	0.000	0.000	0.000
327	A	343	PRO	0	0.021	0.011	20.463	0.353	0.353	0.000	0.000	0.000	0.000
328	A	344	GLU	-1	-0.972	-0.978	22.976	-10.556	-10.556	0.000	0.000	0.000	0.000
329	A	345	TYR	0	-0.064	-0.048	26.200	0.466	0.466	0.000	0.000	0.000	0.000
330	A	346	GLY	0	0.012	0.026	25.033	0.273	0.273	0.000	0.000	0.000	0.000
331	A	347	GLU	-1	-0.801	-0.902	23.874	-11.569	-11.569	0.000	0.000	0.000	0.000
332	A	348	TRP	0	-0.027	-0.021	16.502	-0.270	-0.270	0.000	0.000	0.000	0.000
333	A	349	PHE	0	0.044	0.000	23.690	0.505	0.505	0.000	0.000	0.000	0.000
334	A	350	GLY	0	-0.029	-0.030	24.854	-0.409	-0.409	0.000	0.000	0.000	0.000
335	A	351	TYR	0	0.022	0.007	26.506	-0.362	-0.362	0.000	0.000	0.000	0.000
336	A	352	LEU	0	0.046	0.042	23.425	0.274	0.274	0.000	0.000	0.000	0.000
337	A	353	ASN	0	0.007	-0.009	27.863	-0.270	-0.270	0.000	0.000	0.000	0.000
338	A	354	ARG	1	0.910	0.941	27.315	10.651	10.651	0.000	0.000	0.000	0.000
339	A	355	ARG	1	0.901	0.953	26.319	9.320	9.320	0.000	0.000	0.000	0.000
340	A	356	GLY	0	0.035	0.035	24.459	-0.272	-0.272	0.000	0.000	0.000	0.000
341	A	357	GLU	-1	-0.886	-0.939	25.365	-9.892	-9.892	0.000	0.000	0.000	0.000
342	A	358	VAL	0	-0.016	-0.019	27.333	0.038	0.038	0.000	0.000	0.000	0.000
343	A	359	LEU	0	-0.032	0.002	29.207	0.291	0.291	0.000	0.000	0.000	0.000
344	A	360	LEU	0	-0.023	-0.026	31.561	0.369	0.369	0.000	0.000	0.000	0.000
345	A	361	ASN	0	0.014	0.005	31.531	-0.543	-0.543	0.000	0.000	0.000	0.000
346	A	362	LEU	0	-0.062	-0.016	30.419	0.215	0.215	0.000	0.000	0.000	0.000
347	A	363	LYS	1	0.762	0.856	26.684	10.264	10.264	0.000	0.000	0.000	0.000
348	A	364	GLY	0	0.020	-0.005	29.277	-0.346	-0.346	0.000	0.000	0.000	0.000
349	A	365	GLY	0	0.052	0.018	31.853	0.223	0.223	0.000	0.000	0.000	0.000
350	A	366	LYS	1	0.943	1.000	34.807	7.702	7.702	0.000	0.000	0.000	0.000
351	A	367	TRP	0	0.015	-0.005	32.184	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	368	LYS	1	0.810	0.938	25.785	10.954	10.954	0.000	0.000	0.000	0.000
353	A	369	GLY	0	0.080	0.022	29.297	0.349	0.349	0.000	0.000	0.000	0.000
354	A	370	CYS	0	-0.027	0.031	27.853	-0.451	-0.451	0.000	0.000	0.000	0.000
355	A	371	PHE	0	0.031	-0.003	26.385	0.027	0.027	0.000	0.000	0.000	0.000
356	A	372	HIS	1	0.824	0.888	22.845	12.175	12.175	0.000	0.000	0.000	0.000
357	A	373	VAL	0	0.026	0.025	20.760	-0.622	-0.622	0.000	0.000	0.000	0.000
358	A	374	PRO	0	0.027	0.021	20.416	-0.656	-0.656	0.000	0.000	0.000	0.000
359	A	375	ARG	1	0.915	0.952	20.766	12.883	12.883	0.000	0.000	0.000	0.000
360	A	376	ALA	0	0.030	0.023	17.384	-0.632	-0.632	0.000	0.000	0.000	0.000
361	A	377	MET	0	-0.022	-0.006	16.178	-1.532	-1.532	0.000	0.000	0.000	0.000
362	A	378	TYR	0	0.046	0.018	15.985	-0.883	-0.883	0.000	0.000	0.000	0.000
363	A	379	LEU	0	0.040	0.005	16.110	-0.653	-0.653	0.000	0.000	0.000	0.000
364	A	380	CYS	0	-0.040	-0.017	11.917	-1.409	-1.409	0.000	0.000	0.000	0.000
365	A	381	TRP	0	-0.038	-0.039	11.596	-1.205	-1.205	0.000	0.000	0.000	0.000
366	A	382	GLN	0	0.003	0.005	12.538	-0.892	-0.892	0.000	0.000	0.000	0.000
367	A	383	GLN	0	-0.029	-0.004	10.333	-1.484	-1.484	0.000	0.000	0.000	0.000
368	A	384	PHE	0	0.014	-0.012	5.176	-2.640	-2.640	0.000	0.000	0.000	0.000
369	A	385	GLU	-1	-0.864	-0.916	8.766	-21.325	-21.325	0.000	0.000	0.000	0.000
370	A	386	ALA	0	-0.071	-0.026	11.355	-0.120	-0.120	0.000	0.000	0.000	0.000
371	A	387	LEU	0	-0.065	-0.025	5.440	-1.169	-1.169	0.000	0.000	0.000	0.000
372	A	388	SER	0	-0.054	-0.013	6.946	-2.708	-2.708	0.000	0.000	0.000	0.000

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