FMO DATABASE

FMODB ID: ZVJKN

Calculation Name: 2YX0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YX0

Chain ID: A

ChEMBL ID:

UniProt ID: O59412

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5730632.241697
FMO2-HF: Nuclear repulsion	5593412.477392
FMO2-HF: Total energy	-137219.764305
FMO2-MP2: Total energy	-137615.082032

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:11:LYS)

Summations of interaction energy for fragment #1(A:11: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.
66.353	67.936	-0.022	-0.604	-0.958	0.002

Interaction energy analysis for fragmet #1(A:11:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.957 / q_NPA : 0.971

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	13	THR	0	-0.007	-0.010	3.794	0.981	2.398	-0.021	-0.583	-0.814	0.002
4	A	14	VAL	0	0.009	0.005	6.508	0.733	0.733	0.000	0.000	0.000	0.000
5	A	15	GLN	0	-0.048	-0.020	9.981	0.798	0.798	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.002	-0.014	12.931	1.206	1.206	0.000	0.000	0.000	0.000
7	A	17	ASN	0	-0.061	-0.035	15.354	-0.321	-0.321	0.000	0.000	0.000	0.000
8	A	18	PRO	0	-0.012	-0.011	17.492	0.542	0.542	0.000	0.000	0.000	0.000
9	A	19	ASN	0	-0.006	0.020	20.483	0.313	0.313	0.000	0.000	0.000	0.000
10	A	20	MET	0	-0.036	-0.028	22.471	0.398	0.398	0.000	0.000	0.000	0.000
11	A	21	PRO	0	0.048	0.039	24.478	-0.348	-0.348	0.000	0.000	0.000	0.000
12	A	22	LYS	1	0.990	0.975	21.627	12.786	12.786	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.846	-0.927	22.253	-11.055	-11.055	0.000	0.000	0.000	0.000
14	A	24	VAL	0	0.007	0.004	23.733	-0.134	-0.134	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.039	0.011	19.417	-0.231	-0.231	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.836	-0.900	18.057	-14.930	-14.930	0.000	0.000	0.000	0.000
17	A	27	LEU	0	0.000	-0.005	19.751	-0.212	-0.212	0.000	0.000	0.000	0.000
18	A	28	PHE	0	0.008	-0.010	19.197	0.022	0.022	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.928	0.959	14.513	15.440	15.440	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.870	0.931	16.549	12.580	12.580	0.000	0.000	0.000	0.000
21	A	31	GLN	0	-0.063	-0.014	18.796	0.293	0.293	0.000	0.000	0.000	0.000
22	A	32	HIS	0	-0.052	-0.050	15.441	-0.224	-0.224	0.000	0.000	0.000	0.000
23	A	33	TYR	0	-0.021	-0.001	15.572	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.825	-0.897	10.009	-21.677	-21.677	0.000	0.000	0.000	0.000
25	A	35	ILE	0	-0.039	-0.038	13.729	0.370	0.370	0.000	0.000	0.000	0.000
26	A	36	VAL	0	-0.002	-0.001	14.131	-1.178	-1.178	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.005	0.005	15.961	0.892	0.892	0.000	0.000	0.000	0.000
28	A	38	ARG	1	0.811	0.878	18.027	15.318	15.318	0.000	0.000	0.000	0.000
29	A	39	HIS	0	0.019	0.026	21.160	0.268	0.268	0.000	0.000	0.000	0.000
30	A	40	SER	0	0.067	0.039	19.132	0.733	0.733	0.000	0.000	0.000	0.000
31	A	41	GLY	0	-0.001	0.002	17.232	-0.426	-0.426	0.000	0.000	0.000	0.000
32	A	42	VAL	0	0.007	0.014	14.643	0.494	0.494	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.926	0.977	16.005	12.222	12.222	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.001	0.010	13.388	0.333	0.333	0.000	0.000	0.000	0.000
35	A	45	CYS	0	-0.015	-0.008	17.343	0.397	0.397	0.000	0.000	0.000	0.000
36	A	46	HIS	0	0.048	0.020	20.729	-0.297	-0.297	0.000	0.000	0.000	0.000
37	A	47	TRP	0	-0.081	-0.056	22.274	-0.179	-0.179	0.000	0.000	0.000	0.000
38	A	48	LEU	0	0.054	0.019	16.543	0.115	0.115	0.000	0.000	0.000	0.000
39	A	49	LYS	1	1.027	1.040	19.215	12.015	12.015	0.000	0.000	0.000	0.000
40	A	50	LYS	1	0.872	0.903	20.306	9.755	9.755	0.000	0.000	0.000	0.000
41	A	51	SER	0	-0.037	0.005	22.008	0.142	0.142	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.025	0.007	15.843	0.129	0.129	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.015	-0.026	19.134	-0.128	-0.128	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.903	-0.930	21.591	-9.574	-9.574	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.009	0.013	24.401	0.321	0.321	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.913	0.966	25.822	9.329	9.329	0.000	0.000	0.000	0.000
47	A	57	PHE	0	0.109	0.062	26.162	-0.348	-0.348	0.000	0.000	0.000	0.000
48	A	58	CYS	0	-0.053	0.001	26.973	0.120	0.120	0.000	0.000	0.000	0.000
49	A	59	TYR	0	0.036	-0.019	29.019	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	60	LYS	1	0.997	0.991	27.167	9.906	9.906	0.000	0.000	0.000	0.000
51	A	61	GLN	0	-0.040	0.000	27.403	0.034	0.034	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.816	0.880	30.703	7.398	7.398	0.000	0.000	0.000	0.000
53	A	63	PHE	0	-0.010	-0.005	34.159	0.149	0.149	0.000	0.000	0.000	0.000
54	A	64	TYR	0	0.009	-0.017	32.393	0.103	0.103	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.034	0.037	31.896	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.047	-0.015	26.604	-0.247	-0.247	0.000	0.000	0.000	0.000
57	A	67	HIS	0	0.062	0.025	24.507	0.040	0.040	0.000	0.000	0.000	0.000
58	A	68	SER	0	0.028	-0.017	23.580	-0.287	-0.287	0.000	0.000	0.000	0.000
59	A	69	HIS	0	-0.067	-0.045	19.877	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	70	ARG	1	0.898	0.952	19.001	12.193	12.193	0.000	0.000	0.000	0.000
61	A	71	CYS	0	-0.051	0.002	20.254	0.231	0.231	0.000	0.000	0.000	0.000
62	A	72	LEU	0	0.013	0.012	16.205	-0.364	-0.364	0.000	0.000	0.000	0.000
63	A	73	GLN	0	-0.032	-0.020	18.892	0.282	0.282	0.000	0.000	0.000	0.000
64	A	74	MET	0	-0.005	-0.003	18.754	-0.320	-0.320	0.000	0.000	0.000	0.000
65	A	75	THR	0	0.030	0.002	20.475	0.601	0.601	0.000	0.000	0.000	0.000
66	A	76	PRO	0	0.037	0.025	21.576	-0.559	-0.559	0.000	0.000	0.000	0.000
67	A	77	VAL	0	0.000	0.008	23.567	0.017	0.017	0.000	0.000	0.000	0.000
68	A	78	LEU	0	-0.061	-0.023	19.755	0.229	0.229	0.000	0.000	0.000	0.000
69	A	79	ALA	0	-0.001	-0.012	23.780	0.131	0.131	0.000	0.000	0.000	0.000
70	A	80	TRP	0	0.026	0.031	24.542	0.034	0.034	0.000	0.000	0.000	0.000
71	A	81	CYS	0	-0.042	-0.003	29.669	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	82	THR	0	0.078	0.012	32.357	0.032	0.032	0.000	0.000	0.000	0.000
73	A	83	HIS	0	0.021	0.026	35.056	0.385	0.385	0.000	0.000	0.000	0.000
74	A	84	ASN	0	0.062	0.029	34.499	-0.481	-0.481	0.000	0.000	0.000	0.000
75	A	85	CYS	0	-0.084	-0.043	31.564	-0.131	-0.131	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.026	0.007	35.141	-0.222	-0.222	0.000	0.000	0.000	0.000
77	A	87	PHE	0	-0.016	0.000	33.977	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	89	TRP	0	0.009	0.002	27.593	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.869	0.917	26.563	8.384	8.384	0.000	0.000	0.000	0.000
80	A	91	PRO	0	-0.060	-0.022	22.751	0.184	0.184	0.000	0.000	0.000	0.000
81	A	92	MET	0	-0.033	0.005	25.685	0.061	0.061	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.839	-0.910	28.452	-8.033	-8.033	0.000	0.000	0.000	0.000
83	A	94	ASN	0	-0.066	-0.022	32.278	0.266	0.266	0.000	0.000	0.000	0.000
84	A	95	PHE	0	-0.006	-0.020	28.120	-0.327	-0.327	0.000	0.000	0.000	0.000
85	A	96	LEU	0	-0.010	-0.016	27.214	0.138	0.138	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.007	0.009	31.211	0.134	0.134	0.000	0.000	0.000	0.000
87	A	98	THR	0	0.003	-0.012	32.944	-0.161	-0.161	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.933	-0.959	33.495	-8.148	-8.148	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.021	0.002	26.151	-0.161	-0.161	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.027	0.034	27.862	0.117	0.117	0.000	0.000	0.000	0.000
91	A	102	GLN	0	-0.022	0.013	28.410	-0.419	-0.419	0.000	0.000	0.000	0.000
92	A	103	PRO	0	-0.006	-0.025	25.320	0.015	0.015	0.000	0.000	0.000	0.000
93	A	104	TRP	0	-0.012	-0.038	26.081	-0.231	-0.231	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.753	-0.849	21.096	-14.468	-14.468	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.800	-0.891	22.451	-13.529	-13.529	0.000	0.000	0.000	0.000
96	A	107	PRO	0	0.064	0.003	22.337	-0.662	-0.662	0.000	0.000	0.000	0.000
97	A	108	ALA	0	0.050	0.032	21.229	-0.378	-0.378	0.000	0.000	0.000	0.000
98	A	109	PHE	0	-0.003	0.004	16.332	-1.035	-1.035	0.000	0.000	0.000	0.000
99	A	110	ILE	0	0.001	0.001	17.332	-0.987	-0.987	0.000	0.000	0.000	0.000
100	A	111	VAL	0	0.020	0.029	17.600	-0.661	-0.661	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.787	-0.873	14.810	-17.918	-17.918	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.827	-0.909	12.242	-25.351	-25.351	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.011	-0.008	12.723	-0.581	-0.581	0.000	0.000	0.000	0.000
104	A	115	ILE	0	0.002	0.010	12.188	-0.271	-0.271	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.803	0.894	8.688	23.830	23.830	0.000	0.000	0.000	0.000
106	A	117	ALA	0	0.020	-0.007	8.945	-1.100	-1.100	0.000	0.000	0.000	0.000
107	A	118	GLN	0	0.003	0.003	10.526	0.208	0.208	0.000	0.000	0.000	0.000
108	A	119	ARG	1	0.850	0.918	7.712	21.249	21.249	0.000	0.000	0.000	0.000
109	A	120	LYS	1	0.824	0.897	5.620	23.966	23.966	0.000	0.000	0.000	0.000
110	A	121	LEU	0	0.000	0.008	7.075	0.329	0.329	0.000	0.000	0.000	0.000
111	A	122	LEU	0	-0.033	-0.015	10.164	0.678	0.678	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.035	0.009	4.571	0.379	0.545	-0.001	-0.021	-0.144	0.000
113	A	124	GLY	0	-0.068	-0.007	7.828	0.068	0.068	0.000	0.000	0.000	0.000
114	A	125	TYR	0	-0.091	-0.045	10.351	1.697	1.697	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.860	0.929	10.008	18.289	18.289	0.000	0.000	0.000	0.000
116	A	127	GLY	0	0.102	0.040	11.049	-0.294	-0.294	0.000	0.000	0.000	0.000
117	A	128	ASN	0	0.029	-0.013	13.302	-0.566	-0.566	0.000	0.000	0.000	0.000
118	A	129	PRO	0	0.022	0.017	14.580	0.357	0.357	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.940	0.988	17.704	10.943	10.943	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.071	-0.045	15.478	0.245	0.245	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.809	-0.892	18.467	-11.899	-11.899	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.924	0.953	13.197	16.111	16.111	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.926	0.952	17.296	10.895	10.895	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.866	0.937	19.077	10.810	10.810	0.000	0.000	0.000	0.000
125	A	136	PHE	0	0.029	0.017	10.008	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.878	-0.944	13.237	-17.925	-17.925	0.000	0.000	0.000	0.000
127	A	138	GLU	-1	-0.813	-0.898	15.374	-12.106	-12.106	0.000	0.000	0.000	0.000
128	A	139	ALA	0	-0.011	-0.002	15.472	0.077	0.077	0.000	0.000	0.000	0.000
129	A	140	TRP	0	-0.011	0.000	6.070	-0.511	-0.511	0.000	0.000	0.000	0.000
130	A	141	ASN	0	-0.063	-0.034	12.935	-1.588	-1.588	0.000	0.000	0.000	0.000
131	A	142	PRO	0	0.000	0.012	15.117	0.772	0.772	0.000	0.000	0.000	0.000
132	A	143	THR	0	0.081	0.041	18.100	-0.222	-0.222	0.000	0.000	0.000	0.000
133	A	144	HIS	0	-0.037	-0.010	21.526	0.500	0.500	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.034	0.033	21.698	-0.441	-0.441	0.000	0.000	0.000	0.000
135	A	146	ALA	0	-0.045	-0.037	22.447	0.516	0.516	0.000	0.000	0.000	0.000
136	A	147	ILE	0	0.032	0.011	23.307	-0.360	-0.360	0.000	0.000	0.000	0.000
137	A	148	SER	0	-0.031	-0.032	24.590	0.466	0.466	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.099	-0.028	19.572	0.165	0.165	0.000	0.000	0.000	0.000
139	A	150	SER	0	0.034	0.005	23.975	0.034	0.034	0.000	0.000	0.000	0.000
140	A	151	GLY	0	0.045	0.037	25.993	-0.189	-0.189	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.761	-0.849	28.297	-8.737	-8.737	0.000	0.000	0.000	0.000
142	A	153	PRO	0	0.023	-0.007	27.012	-0.085	-0.085	0.000	0.000	0.000	0.000
143	A	154	MET	0	0.015	0.009	28.684	-0.268	-0.268	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.002	0.000	30.501	0.134	0.134	0.000	0.000	0.000	0.000
145	A	156	TYR	0	-0.084	-0.073	25.238	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	157	PRO	0	0.019	-0.004	29.414	0.135	0.135	0.000	0.000	0.000	0.000
147	A	158	TYR	0	0.030	0.023	27.877	0.119	0.119	0.000	0.000	0.000	0.000
148	A	159	MET	0	0.014	0.010	27.545	-0.443	-0.443	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.055	0.038	29.149	-0.195	-0.195	0.000	0.000	0.000	0.000
150	A	161	ASP	-1	-0.801	-0.906	28.596	-10.105	-10.105	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.065	-0.021	22.501	-0.421	-0.421	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.037	-0.029	25.311	-0.450	-0.450	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.786	-0.883	27.030	-10.141	-10.141	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.870	-0.910	22.803	-13.004	-13.004	0.000	0.000	0.000	0.000
155	A	166	PHE	0	-0.006	-0.019	19.597	-0.555	-0.555	0.000	0.000	0.000	0.000
156	A	167	HIS	0	-0.002	0.013	23.325	-0.252	-0.252	0.000	0.000	0.000	0.000
157	A	168	LYS	1	0.841	0.917	24.688	11.532	11.532	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.687	0.809	18.377	14.595	14.595	0.000	0.000	0.000	0.000
159	A	170	GLY	0	-0.003	-0.003	21.059	-0.372	-0.372	0.000	0.000	0.000	0.000
160	A	171	PHE	0	-0.066	-0.038	17.375	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	172	THR	0	0.043	0.028	23.554	0.361	0.361	0.000	0.000	0.000	0.000
162	A	173	THR	0	0.009	-0.021	25.383	-0.255	-0.255	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.056	-0.032	26.277	0.394	0.394	0.000	0.000	0.000	0.000
164	A	175	ILE	0	0.045	0.033	27.711	-0.323	-0.323	0.000	0.000	0.000	0.000
165	A	176	VAL	0	-0.063	-0.031	29.347	0.316	0.316	0.000	0.000	0.000	0.000
166	A	177	THR	0	-0.010	-0.022	30.579	-0.111	-0.111	0.000	0.000	0.000	0.000
167	A	178	ASN	0	-0.046	-0.021	33.248	0.297	0.297	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.065	0.019	35.846	0.218	0.218	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.022	-0.015	37.051	0.110	0.110	0.000	0.000	0.000	0.000
170	A	181	ILE	0	-0.013	-0.002	34.030	0.051	0.051	0.000	0.000	0.000	0.000
171	A	182	PRO	0	0.003	0.010	37.787	-0.140	-0.140	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.718	-0.862	38.718	-7.518	-7.518	0.000	0.000	0.000	0.000
173	A	184	ARG	1	0.816	0.899	32.856	8.691	8.691	0.000	0.000	0.000	0.000
174	A	185	LEU	0	-0.037	-0.022	36.620	-0.147	-0.147	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.881	-0.951	38.076	-7.032	-7.032	0.000	0.000	0.000	0.000
176	A	187	GLU	-1	-0.868	-0.918	36.418	-8.335	-8.335	0.000	0.000	0.000	0.000
177	A	188	MET	0	-0.034	-0.024	32.257	-0.114	-0.114	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.023	0.018	36.522	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	190	LYS	1	0.833	0.924	39.015	7.953	7.953	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.919	-0.949	35.835	-8.563	-8.563	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.937	-0.962	37.033	-8.169	-8.169	0.000	0.000	0.000	0.000
182	A	193	LYS	1	0.788	0.890	32.231	9.128	9.128	0.000	0.000	0.000	0.000
183	A	194	LEU	0	0.017	-0.002	33.348	-0.159	-0.159	0.000	0.000	0.000	0.000
184	A	195	PRO	0	0.002	-0.002	30.543	-0.203	-0.203	0.000	0.000	0.000	0.000
185	A	196	THR	0	0.009	0.010	29.964	0.150	0.150	0.000	0.000	0.000	0.000
186	A	197	GLN	0	-0.003	0.003	31.498	0.310	0.310	0.000	0.000	0.000	0.000
187	A	198	LEU	0	0.028	0.020	32.039	-0.307	-0.307	0.000	0.000	0.000	0.000
188	A	199	TYR	0	-0.085	-0.051	30.904	0.103	0.103	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.067	0.048	34.460	-0.152	-0.152	0.000	0.000	0.000	0.000
190	A	201	SER	0	-0.055	-0.039	34.649	0.098	0.098	0.000	0.000	0.000	0.000
191	A	202	ILE	0	0.009	0.003	36.749	0.061	0.061	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.033	-0.027	37.571	0.033	0.033	0.000	0.000	0.000	0.000
193	A	204	ALA	0	0.027	0.015	40.762	0.060	0.060	0.000	0.000	0.000	0.000
194	A	205	PRO	0	-0.006	0.020	44.303	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.770	-0.880	47.641	-5.765	-5.765	0.000	0.000	0.000	0.000
196	A	207	ILE	0	0.089	0.049	47.962	-0.129	-0.129	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.869	-0.934	48.172	-5.821	-5.821	0.000	0.000	0.000	0.000
198	A	209	THR	0	-0.028	-0.032	44.831	-0.091	-0.091	0.000	0.000	0.000	0.000
199	A	210	TYR	0	-0.039	-0.046	40.721	-0.129	-0.129	0.000	0.000	0.000	0.000
200	A	211	ASN	0	0.023	-0.005	43.204	-0.264	-0.264	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.038	-0.020	43.782	-0.122	-0.122	0.000	0.000	0.000	0.000
202	A	213	VAL	0	0.005	0.002	40.182	-0.119	-0.119	0.000	0.000	0.000	0.000
203	A	214	ASN	0	-0.023	-0.032	38.849	-0.353	-0.353	0.000	0.000	0.000	0.000
204	A	215	ILE	0	-0.010	0.008	38.674	-0.171	-0.171	0.000	0.000	0.000	0.000
205	A	216	PRO	0	-0.016	-0.009	39.424	-0.198	-0.198	0.000	0.000	0.000	0.000
206	A	217	MET	0	-0.055	-0.010	34.346	0.026	0.026	0.000	0.000	0.000	0.000
207	A	218	ILE	0	-0.019	-0.005	39.180	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	219	PRO	0	0.001	-0.009	41.917	0.049	0.049	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.799	-0.884	44.180	-6.756	-6.756	0.000	0.000	0.000	0.000
210	A	221	GLY	0	0.051	0.011	42.376	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	222	TRP	0	0.008	0.007	43.077	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	223	GLU	-1	-0.837	-0.943	45.632	-6.251	-6.251	0.000	0.000	0.000	0.000
213	A	224	ARG	1	0.691	0.850	40.250	7.237	7.237	0.000	0.000	0.000	0.000
214	A	225	ILE	0	0.024	0.015	40.542	-0.055	-0.055	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.063	-0.033	42.965	0.010	0.010	0.000	0.000	0.000	0.000
216	A	227	ARG	1	1.014	1.010	44.742	6.688	6.688	0.000	0.000	0.000	0.000
217	A	228	PHE	0	0.015	0.002	36.501	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	229	LEU	0	-0.054	-0.045	42.384	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.856	-0.920	44.029	-6.099	-6.099	0.000	0.000	0.000	0.000
220	A	231	LEU	0	-0.042	-0.009	42.136	0.039	0.039	0.000	0.000	0.000	0.000
221	A	232	MET	0	-0.055	-0.029	38.796	-0.137	-0.137	0.000	0.000	0.000	0.000
222	A	233	ARG	1	0.861	0.956	42.699	6.095	6.095	0.000	0.000	0.000	0.000
223	A	234	ASP	-1	-0.945	-0.971	45.929	-6.267	-6.267	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.012	0.008	38.286	-0.084	-0.084	0.000	0.000	0.000	0.000
225	A	236	PRO	0	0.019	0.013	40.396	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	237	THR	0	-0.042	-0.043	35.036	-0.171	-0.171	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.737	0.855	34.475	8.225	8.225	0.000	0.000	0.000	0.000
228	A	239	THR	0	0.060	0.034	36.502	-0.138	-0.138	0.000	0.000	0.000	0.000
229	A	240	VAL	0	-0.047	-0.036	35.686	0.095	0.095	0.000	0.000	0.000	0.000
230	A	241	VAL	0	0.065	0.046	38.194	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	242	ARG	1	0.768	0.868	31.813	8.490	8.490	0.000	0.000	0.000	0.000
232	A	243	LEU	0	0.023	0.016	38.028	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	244	THR	0	-0.039	-0.016	35.286	-0.106	-0.106	0.000	0.000	0.000	0.000
234	A	245	LEU	0	-0.022	-0.019	38.108	0.085	0.085	0.000	0.000	0.000	0.000
235	A	246	VAL	0	0.035	0.001	38.721	-0.111	-0.111	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.900	0.917	41.372	6.335	6.335	0.000	0.000	0.000	0.000
237	A	248	GLY	0	-0.009	-0.008	44.357	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	249	GLU	-1	-0.931	-0.949	42.381	-6.507	-6.507	0.000	0.000	0.000	0.000
239	A	250	ASN	0	-0.017	-0.027	41.017	0.115	0.115	0.000	0.000	0.000	0.000
240	A	251	MET	0	-0.053	0.006	44.354	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	252	HIS	1	0.888	0.931	46.697	6.063	6.063	0.000	0.000	0.000	0.000
242	A	253	SER	0	0.034	0.015	49.297	-0.100	-0.100	0.000	0.000	0.000	0.000
243	A	254	PRO	0	0.066	0.046	49.403	-0.074	-0.074	0.000	0.000	0.000	0.000
244	A	255	GLU	-1	-0.778	-0.905	50.446	-5.601	-5.601	0.000	0.000	0.000	0.000
245	A	256	LYS	1	0.817	0.903	50.931	5.625	5.625	0.000	0.000	0.000	0.000
246	A	257	TYR	0	0.001	-0.015	43.659	-0.095	-0.095	0.000	0.000	0.000	0.000
247	A	258	ALA	0	0.017	0.015	47.798	-0.089	-0.089	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.915	0.954	49.756	5.477	5.477	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.003	0.009	45.590	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	261	ILE	0	0.030	0.004	44.406	-0.081	-0.081	0.000	0.000	0.000	0.000
251	A	262	LEU	0	-0.018	-0.020	46.452	-0.057	-0.057	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.786	0.889	47.794	6.112	6.112	0.000	0.000	0.000	0.000
253	A	264	ALA	0	0.048	0.021	43.622	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	265	ARG	1	0.875	0.962	45.390	5.940	5.940	0.000	0.000	0.000	0.000
255	A	266	PRO	0	0.023	0.033	41.547	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	267	MET	0	0.023	0.045	40.110	0.089	0.089	0.000	0.000	0.000	0.000
257	A	268	PHE	0	-0.016	-0.013	38.226	0.081	0.081	0.000	0.000	0.000	0.000
258	A	269	VAL	0	0.031	0.016	40.860	-0.064	-0.064	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.742	-0.809	34.811	-8.294	-8.294	0.000	0.000	0.000	0.000
260	A	271	ALA	0	0.029	0.032	39.402	0.006	0.006	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.928	0.942	31.523	8.502	8.502	0.000	0.000	0.000	0.000
262	A	273	ALA	0	0.039	0.041	37.632	0.047	0.047	0.000	0.000	0.000	0.000
263	A	274	TYR	0	0.007	0.011	33.955	-0.288	-0.288	0.000	0.000	0.000	0.000
264	A	275	MET	0	-0.036	-0.043	33.117	0.101	0.101	0.000	0.000	0.000	0.000
265	A	276	PHE	0	-0.054	-0.028	27.609	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	277	VAL	0	0.021	0.027	25.198	-0.208	-0.208	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.014	0.006	26.613	-0.297	-0.297	0.000	0.000	0.000	0.000
268	A	279	TYR	0	0.041	0.017	28.750	0.156	0.156	0.000	0.000	0.000	0.000
269	A	280	SER	0	0.006	0.012	30.873	0.361	0.361	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.884	0.923	32.574	7.565	7.565	0.000	0.000	0.000	0.000
271	A	282	ASN	0	0.072	0.039	33.868	0.220	0.220	0.000	0.000	0.000	0.000
272	A	283	ARG	1	1.016	1.032	36.299	6.887	6.887	0.000	0.000	0.000	0.000
273	A	284	LEU	0	-0.004	-0.004	36.553	0.156	0.156	0.000	0.000	0.000	0.000
274	A	285	THR	0	0.013	0.007	37.895	-0.195	-0.195	0.000	0.000	0.000	0.000
275	A	286	ILE	0	-0.011	-0.025	35.995	-0.117	-0.117	0.000	0.000	0.000	0.000
276	A	287	ASN	0	-0.020	-0.016	39.100	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	288	ASN	0	0.040	0.026	40.132	0.060	0.060	0.000	0.000	0.000	0.000
278	A	289	MET	0	-0.076	-0.018	35.461	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	290	PRO	0	0.010	0.021	39.754	0.104	0.104	0.000	0.000	0.000	0.000
280	A	291	SER	0	-0.024	-0.037	40.761	-0.199	-0.199	0.000	0.000	0.000	0.000
281	A	292	HIS	0	0.007	-0.021	40.707	-0.094	-0.094	0.000	0.000	0.000	0.000
282	A	293	GLN	0	0.018	0.003	42.243	-0.066	-0.066	0.000	0.000	0.000	0.000
283	A	294	ASP	-1	-0.732	-0.823	44.668	-6.212	-6.212	0.000	0.000	0.000	0.000
284	A	295	ILE	0	-0.053	-0.021	40.670	0.059	0.059	0.000	0.000	0.000	0.000
285	A	296	ARG	1	0.789	0.872	44.075	6.461	6.461	0.000	0.000	0.000	0.000
286	A	297	GLU	-1	-0.827	-0.898	46.210	-5.703	-5.703	0.000	0.000	0.000	0.000
287	A	298	PHE	0	-0.022	-0.015	45.708	0.076	0.076	0.000	0.000	0.000	0.000
288	A	299	ALA	0	0.003	-0.011	44.969	0.036	0.036	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.873	-0.918	46.944	-5.573	-5.573	0.000	0.000	0.000	0.000
290	A	301	ALA	0	-0.026	-0.025	50.484	0.089	0.089	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.032	-0.026	45.924	0.062	0.062	0.000	0.000	0.000	0.000
292	A	303	VAL	0	0.004	0.007	49.073	0.048	0.048	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.834	0.918	50.489	5.620	5.620	0.000	0.000	0.000	0.000
294	A	305	HIS	0	-0.049	-0.020	52.590	0.115	0.115	0.000	0.000	0.000	0.000
295	A	306	LEU	0	-0.060	-0.021	47.590	-0.039	-0.039	0.000	0.000	0.000	0.000
296	A	307	PRO	0	0.033	0.015	51.987	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	308	GLY	0	0.018	0.002	52.541	-0.073	-0.073	0.000	0.000	0.000	0.000
298	A	309	TYR	0	-0.058	-0.027	45.352	-0.082	-0.082	0.000	0.000	0.000	0.000
299	A	310	HIS	1	0.858	0.900	46.313	6.349	6.349	0.000	0.000	0.000	0.000
300	A	311	ILE	0	-0.010	-0.025	45.310	-0.151	-0.151	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.786	-0.871	42.095	-6.602	-6.602	0.000	0.000	0.000	0.000
302	A	313	ASP	-1	-0.741	-0.845	39.554	-7.237	-7.237	0.000	0.000	0.000	0.000
303	A	314	GLU	-1	-0.804	-0.864	40.272	-6.582	-6.582	0.000	0.000	0.000	0.000
304	A	315	TYR	0	-0.031	-0.029	31.786	-0.087	-0.087	0.000	0.000	0.000	0.000
305	A	316	GLU	-1	-0.764	-0.882	37.345	-6.847	-6.847	0.000	0.000	0.000	0.000
306	A	317	PRO	0	-0.020	0.004	34.032	-0.047	-0.047	0.000	0.000	0.000	0.000
307	A	318	SER	0	-0.126	-0.064	32.593	-0.238	-0.238	0.000	0.000	0.000	0.000
308	A	319	ARG	1	0.873	0.917	34.746	7.260	7.260	0.000	0.000	0.000	0.000
309	A	320	VAL	0	-0.008	-0.006	35.125	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	321	VAL	0	0.017	-0.001	38.337	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	322	LEU	0	-0.042	-0.015	38.369	-0.090	-0.090	0.000	0.000	0.000	0.000
312	A	323	ILE	0	0.010	0.007	41.069	0.144	0.144	0.000	0.000	0.000	0.000
313	A	324	MET	0	-0.034	-0.013	42.528	-0.248	-0.248	0.000	0.000	0.000	0.000
314	A	325	ARG	1	0.798	0.863	44.235	6.686	6.686	0.000	0.000	0.000	0.000
315	A	326	ASP	-1	-0.826	-0.928	46.565	-5.950	-5.950	0.000	0.000	0.000	0.000
316	A	327	ASP	-1	-0.863	-0.882	47.861	-6.272	-6.272	0.000	0.000	0.000	0.000
317	A	328	VAL	0	-0.038	-0.006	42.032	-0.088	-0.088	0.000	0.000	0.000	0.000
318	A	329	ASP	-1	-0.787	-0.904	43.907	-6.584	-6.584	0.000	0.000	0.000	0.000
319	A	330	PRO	0	-0.023	-0.016	42.706	-0.219	-0.219	0.000	0.000	0.000	0.000
320	A	331	GLN	0	-0.062	-0.046	41.512	-0.109	-0.109	0.000	0.000	0.000	0.000
321	A	332	GLY	0	0.069	0.058	41.269	-0.075	-0.075	0.000	0.000	0.000	0.000
322	A	333	THR	0	-0.087	-0.076	36.167	-0.192	-0.192	0.000	0.000	0.000	0.000
323	A	334	GLY	0	-0.066	-0.037	36.656	0.098	0.098	0.000	0.000	0.000	0.000
324	A	335	VAL	0	0.027	-0.004	37.623	-0.032	-0.032	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.860	-0.918	39.743	-6.710	-6.710	0.000	0.000	0.000	0.000
326	A	337	GLY	0	0.011	0.022	40.469	0.163	0.163	0.000	0.000	0.000	0.000
327	A	338	ARG	1	0.835	0.875	37.751	7.129	7.129	0.000	0.000	0.000	0.000
328	A	339	PHE	0	-0.040	-0.013	34.650	-0.259	-0.259	0.000	0.000	0.000	0.000
329	A	340	ILE	0	0.004	0.014	29.868	0.069	0.069	0.000	0.000	0.000	0.000
330	A	341	LYS	1	0.933	0.965	32.755	8.023	8.023	0.000	0.000	0.000	0.000
331	A	342	HIS	0	0.035	0.024	29.627	-0.531	-0.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LYS)