FMO DATABASE

FMODB ID: VQYV1

Calculation Name: 2PQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PQG

Chain ID: A

ChEMBL ID:

UniProt ID: P25891

Base Structure: X-ray

Registration Date: 2023-09-23

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3477086.795569
FMO2-HF: Nuclear repulsion	3373483.437595
FMO2-HF: Total energy	-103603.357974
FMO2-MP2: Total energy	-103904.222654

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:22:LYS)

Summations of interaction energy for fragment #1(A:22: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.
9.068	1.822	38.312	-14.059	-17.007	-0.11

Interaction energy analysis for fragmet #1(A:22:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.892 / q_NPA : 0.962

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	24	THR	0	0.018	0.004	3.826	-1.200	0.824	-0.016	-1.060	-0.948	0.002
4	A	25	GLH	0	-0.062	-0.040	5.814	1.951	1.951	0.000	0.000	0.000	0.000
5	A	26	ILE	0	0.017	0.003	9.222	0.121	0.121	0.000	0.000	0.000	0.000
6	A	27	PHE	0	-0.018	-0.004	12.095	0.582	0.582	0.000	0.000	0.000	0.000
7	A	28	PRO	0	-0.003	0.012	15.270	0.069	0.069	0.000	0.000	0.000	0.000
8	A	29	VAL	0	0.067	0.034	17.859	0.584	0.584	0.000	0.000	0.000	0.000
9	A	30	GLU	-1	-0.847	-0.940	19.977	-10.296	-10.296	0.000	0.000	0.000	0.000
10	A	31	ASP	-1	-0.885	-0.932	21.923	-10.950	-10.950	0.000	0.000	0.000	0.000
11	A	32	ALA	0	-0.016	-0.020	23.690	-0.211	-0.211	0.000	0.000	0.000	0.000
12	A	33	ASN	0	-0.033	-0.010	25.903	0.330	0.330	0.000	0.000	0.000	0.000
13	A	34	TYR	0	0.013	0.009	16.272	-0.232	-0.232	0.000	0.000	0.000	0.000
14	A	35	PRO	0	-0.026	-0.015	22.135	-0.182	-0.182	0.000	0.000	0.000	0.000
15	A	36	TYR	0	-0.003	-0.051	18.100	-0.496	-0.496	0.000	0.000	0.000	0.000
16	A	37	SER	0	0.009	-0.011	19.227	-0.811	-0.811	0.000	0.000	0.000	0.000
17	A	38	ALA	0	0.003	0.014	19.972	-0.427	-0.427	0.000	0.000	0.000	0.000
18	A	39	PHE	0	0.016	0.020	11.781	-0.879	-0.879	0.000	0.000	0.000	0.000
19	A	40	ILE	0	-0.014	-0.001	14.913	-1.023	-1.023	0.000	0.000	0.000	0.000
20	A	41	ALA	0	-0.033	-0.016	15.551	-0.861	-0.861	0.000	0.000	0.000	0.000
21	A	42	SER	0	-0.009	-0.004	13.581	-0.292	-0.292	0.000	0.000	0.000	0.000
22	A	43	VAL	0	0.015	0.006	9.800	-1.292	-1.292	0.000	0.000	0.000	0.000
23	A	44	ARG	1	0.825	0.888	11.324	13.959	13.959	0.000	0.000	0.000	0.000
24	A	45	LYS	1	0.966	1.000	13.031	17.736	17.736	0.000	0.000	0.000	0.000
25	A	46	ASP	-1	-0.841	-0.908	8.823	-23.794	-23.794	0.000	0.000	0.000	0.000
26	A	47	VAL	0	0.017	0.001	8.508	-2.538	-2.538	0.000	0.000	0.000	0.000
27	A	48	ILE	0	0.019	-0.009	9.568	-0.798	-0.798	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.852	0.942	9.957	24.186	24.186	0.000	0.000	0.000	0.000
29	A	50	HIS	0	-0.058	-0.027	6.217	-4.332	-4.332	0.000	0.000	0.000	0.000
30	A	51	CYS	0	-0.085	-0.010	9.673	-0.191	-0.191	0.000	0.000	0.000	0.000
31	A	52	THR	0	-0.031	-0.010	12.853	0.454	0.454	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.905	-0.957	16.272	-13.972	-13.972	0.000	0.000	0.000	0.000
33	A	54	HIS	0	0.008	0.013	19.747	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	55	LYS	1	1.008	0.985	22.155	11.897	11.897	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.016	0.000	25.841	0.098	0.098	0.000	0.000	0.000	0.000
36	A	57	ILE	0	-0.043	-0.017	21.638	0.317	0.317	0.000	0.000	0.000	0.000
37	A	58	PHE	0	-0.021	-0.011	23.120	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	59	GLN	0	-0.020	-0.004	19.586	-0.296	-0.296	0.000	0.000	0.000	0.000
39	A	60	PRO	0	0.022	0.013	15.878	-0.130	-0.130	0.000	0.000	0.000	0.000
40	A	61	VAL	0	-0.004	0.009	16.309	0.091	0.091	0.000	0.000	0.000	0.000
41	A	62	LEU	0	0.033	0.001	11.236	-0.999	-0.999	0.000	0.000	0.000	0.000
42	A	63	PRO	0	0.018	0.000	8.351	1.027	1.027	0.000	0.000	0.000	0.000
43	A	64	PRO	0	-0.036	-0.017	11.171	0.886	0.886	0.000	0.000	0.000	0.000
44	A	65	GLU	-1	-0.890	-0.946	11.309	-21.087	-21.087	0.000	0.000	0.000	0.000
45	A	66	LYS	1	0.947	0.981	8.991	28.217	28.217	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.971	0.973	12.200	16.640	16.640	0.000	0.000	0.000	0.000
47	A	68	VAL	0	-0.006	-0.009	8.317	1.020	1.020	0.000	0.000	0.000	0.000
48	A	69	PRO	0	0.001	0.020	6.881	-1.945	-1.945	0.000	0.000	0.000	0.000
49	A	70	GLU	-1	-0.841	-0.926	5.110	-38.362	-38.362	0.000	0.000	0.000	0.000
50	A	71	LEU	0	-0.052	-0.032	1.991	-27.295	-24.314	4.092	-3.269	-3.804	-0.033
51	A	72	TRP	0	0.033	-0.006	1.620	13.558	5.246	18.610	-3.970	-6.329	-0.001
52	A	73	LEU	0	0.038	0.036	1.827	-13.074	-18.632	14.977	-5.128	-4.291	-0.075
53	A	74	TYR	0	-0.008	-0.013	2.827	1.236	2.768	0.651	-0.630	-1.553	-0.003
54	A	75	THR	0	0.028	0.010	5.122	0.696	0.688	-0.001	-0.001	0.010	0.000
55	A	76	GLU	-1	-0.909	-0.968	8.728	-17.468	-17.468	0.000	0.000	0.000	0.000
56	A	77	LEU	0	0.001	0.003	10.748	0.657	0.657	0.000	0.000	0.000	0.000
57	A	78	LYS	1	0.954	0.966	14.361	15.331	15.331	0.000	0.000	0.000	0.000
58	A	79	THR	0	-0.065	-0.015	16.965	0.278	0.278	0.000	0.000	0.000	0.000
59	A	80	ARG	1	0.960	0.988	20.718	9.460	9.460	0.000	0.000	0.000	0.000
60	A	81	THR	0	-0.092	-0.051	22.902	0.303	0.303	0.000	0.000	0.000	0.000
61	A	82	SER	0	0.001	-0.012	19.975	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.022	-0.018	15.056	0.039	0.039	0.000	0.000	0.000	0.000
63	A	84	ILE	0	0.022	0.028	13.914	0.236	0.236	0.000	0.000	0.000	0.000
64	A	85	THR	0	-0.027	-0.006	7.322	-0.194	-0.194	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.044	-0.021	9.489	0.578	0.578	0.000	0.000	0.000	0.000
66	A	87	ALA	0	0.038	0.019	6.540	-1.877	-1.877	0.000	0.000	0.000	0.000
67	A	88	ILE	0	0.006	-0.011	6.247	1.853	1.853	0.000	0.000	0.000	0.000
68	A	89	ARG	1	0.794	0.891	5.942	20.817	20.817	0.000	0.000	0.000	0.000
69	A	90	MET	0	0.001	-0.003	4.734	3.068	3.163	-0.001	-0.001	-0.092	0.000
70	A	91	ASP	-1	-0.708	-0.821	7.494	-24.594	-24.594	0.000	0.000	0.000	0.000
71	A	92	ASN	0	0.010	0.001	10.059	1.359	1.359	0.000	0.000	0.000	0.000
72	A	93	LEU	0	-0.003	0.005	9.727	1.724	1.724	0.000	0.000	0.000	0.000
73	A	94	TYR	0	-0.027	-0.023	11.465	1.437	1.437	0.000	0.000	0.000	0.000
74	A	95	LEU	0	-0.002	-0.007	10.833	-1.479	-1.479	0.000	0.000	0.000	0.000
75	A	96	VAL	0	-0.034	-0.004	9.849	0.740	0.740	0.000	0.000	0.000	0.000
76	A	97	GLY	0	0.053	0.009	11.030	1.157	1.157	0.000	0.000	0.000	0.000
77	A	98	PHE	0	-0.034	-0.009	11.101	-0.903	-0.903	0.000	0.000	0.000	0.000
78	A	99	ARG	1	0.979	1.006	10.069	19.040	19.040	0.000	0.000	0.000	0.000
79	A	100	THR	0	0.012	0.005	12.409	0.032	0.032	0.000	0.000	0.000	0.000
80	A	101	PRO	0	0.044	0.009	14.782	-0.639	-0.639	0.000	0.000	0.000	0.000
81	A	102	GLY	0	-0.026	-0.009	16.736	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	103	GLY	0	-0.040	-0.015	14.093	0.042	0.042	0.000	0.000	0.000	0.000
83	A	104	VAL	0	-0.007	0.004	15.051	-0.224	-0.224	0.000	0.000	0.000	0.000
84	A	105	TRP	0	0.041	0.021	7.388	-0.261	-0.261	0.000	0.000	0.000	0.000
85	A	106	TRP	0	-0.002	-0.007	13.849	1.037	1.037	0.000	0.000	0.000	0.000
86	A	107	GLU	-1	-0.723	-0.858	13.209	-20.159	-20.159	0.000	0.000	0.000	0.000
87	A	108	PHE	0	-0.041	-0.021	14.941	1.044	1.044	0.000	0.000	0.000	0.000
88	A	109	GLY	0	0.036	0.009	16.990	-0.619	-0.619	0.000	0.000	0.000	0.000
89	A	110	LYS	1	0.863	0.941	19.665	12.287	12.287	0.000	0.000	0.000	0.000
90	A	111	ASP	-1	-0.830	-0.926	22.144	-12.071	-12.071	0.000	0.000	0.000	0.000
91	A	112	GLY	0	-0.035	-0.016	23.212	0.346	0.346	0.000	0.000	0.000	0.000
92	A	113	ASP	-1	-0.893	-0.938	19.271	-13.557	-13.557	0.000	0.000	0.000	0.000
93	A	114	THR	0	-0.038	-0.034	15.369	0.004	0.004	0.000	0.000	0.000	0.000
94	A	115	HIS	1	0.795	0.886	14.048	16.336	16.336	0.000	0.000	0.000	0.000
95	A	116	LEU	0	-0.027	-0.020	9.895	-0.801	-0.801	0.000	0.000	0.000	0.000
96	A	117	LEU	0	-0.054	-0.016	8.929	-2.192	-2.192	0.000	0.000	0.000	0.000
97	A	118	GLY	0	0.061	0.027	9.691	1.128	1.128	0.000	0.000	0.000	0.000
98	A	119	ASP	-1	-0.932	-0.976	10.734	-22.246	-22.246	0.000	0.000	0.000	0.000
99	A	120	ASN	0	-0.053	-0.022	13.383	0.830	0.830	0.000	0.000	0.000	0.000
100	A	121	PRO	0	-0.038	-0.006	13.712	0.794	0.794	0.000	0.000	0.000	0.000
101	A	122	ARG	1	0.952	0.968	15.696	13.421	13.421	0.000	0.000	0.000	0.000
102	A	123	TRP	0	-0.014	0.009	16.793	-0.672	-0.672	0.000	0.000	0.000	0.000
103	A	124	LEU	0	-0.055	-0.036	17.588	0.543	0.543	0.000	0.000	0.000	0.000
104	A	125	GLY	0	0.007	0.021	20.921	0.555	0.555	0.000	0.000	0.000	0.000
105	A	126	PHE	0	-0.001	0.002	21.000	0.370	0.370	0.000	0.000	0.000	0.000
106	A	127	GLY	0	0.046	0.018	20.282	-0.601	-0.601	0.000	0.000	0.000	0.000
107	A	128	GLY	0	0.041	-0.006	17.961	0.212	0.212	0.000	0.000	0.000	0.000
108	A	129	ARG	1	0.963	0.997	19.009	13.609	13.609	0.000	0.000	0.000	0.000
109	A	130	TYR	0	0.052	-0.004	20.185	0.337	0.337	0.000	0.000	0.000	0.000
110	A	131	GLN	0	-0.039	-0.041	23.438	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	132	ASP	-1	-0.876	-0.931	22.965	-11.835	-11.835	0.000	0.000	0.000	0.000
112	A	133	LEU	0	-0.111	-0.041	19.920	0.248	0.248	0.000	0.000	0.000	0.000
113	A	134	ILE	0	0.001	0.002	24.508	0.192	0.192	0.000	0.000	0.000	0.000
114	A	135	GLY	0	0.014	0.018	27.448	0.365	0.365	0.000	0.000	0.000	0.000
115	A	136	ASN	0	-0.025	-0.038	29.139	-0.154	-0.154	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.962	0.993	30.707	8.662	8.662	0.000	0.000	0.000	0.000
117	A	138	GLY	0	0.063	0.040	29.250	-0.309	-0.309	0.000	0.000	0.000	0.000
118	A	139	LEU	0	0.034	0.010	23.277	0.025	0.025	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.901	-0.945	27.125	-9.289	-9.289	0.000	0.000	0.000	0.000
120	A	141	THR	0	-0.097	-0.061	29.468	0.157	0.157	0.000	0.000	0.000	0.000
121	A	142	VAL	0	-0.031	-0.008	23.499	0.057	0.057	0.000	0.000	0.000	0.000
122	A	143	THR	0	-0.010	0.002	26.670	-0.162	-0.162	0.000	0.000	0.000	0.000
123	A	144	MET	0	-0.048	-0.016	23.132	-0.514	-0.514	0.000	0.000	0.000	0.000
124	A	145	GLY	0	0.095	0.032	23.861	0.445	0.445	0.000	0.000	0.000	0.000
125	A	146	ARG	1	0.874	0.916	22.380	10.948	10.948	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.027	0.007	23.842	-0.198	-0.198	0.000	0.000	0.000	0.000
127	A	148	GLU	-1	-0.919	-0.974	24.767	-9.906	-9.906	0.000	0.000	0.000	0.000
128	A	149	MET	0	-0.007	-0.006	17.930	-0.283	-0.283	0.000	0.000	0.000	0.000
129	A	150	THR	0	-0.018	-0.014	20.694	-0.364	-0.364	0.000	0.000	0.000	0.000
130	A	151	ARG	1	0.948	0.962	22.541	9.495	9.495	0.000	0.000	0.000	0.000
131	A	152	ALA	0	0.016	0.016	20.596	0.038	0.038	0.000	0.000	0.000	0.000
132	A	153	VAL	0	-0.004	0.010	16.904	-0.210	-0.210	0.000	0.000	0.000	0.000
133	A	154	ASN	0	0.049	0.000	19.241	-0.473	-0.473	0.000	0.000	0.000	0.000
134	A	155	ASP	-1	-0.912	-0.943	22.057	-10.568	-10.568	0.000	0.000	0.000	0.000
135	A	156	LEU	0	0.037	0.006	17.690	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	157	ALA	0	-0.065	-0.024	18.168	-0.348	-0.348	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.946	0.962	19.193	10.270	10.270	0.000	0.000	0.000	0.000
138	A	159	LYS	1	0.828	0.955	19.695	12.584	12.584	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.987	1.014	21.659	10.255	10.255	0.000	0.000	0.000	0.000
140	A	161	LYS	1	0.915	0.914	24.022	10.744	10.744	0.000	0.000	0.000	0.000
141	A	162	MET	0	-0.039	-0.032	25.208	0.163	0.163	0.000	0.000	0.000	0.000
142	A	163	ALA	0	-0.003	-0.004	28.834	-0.183	-0.183	0.000	0.000	0.000	0.000
143	A	164	THR	0	0.017	0.033	31.660	0.087	0.087	0.000	0.000	0.000	0.000
144	A	165	LEU	0	-0.029	-0.033	32.374	-0.164	-0.164	0.000	0.000	0.000	0.000
145	A	166	GLU	-1	-0.861	-0.914	36.162	-7.618	-7.618	0.000	0.000	0.000	0.000
146	A	167	GLU	-1	-0.867	-1.015	39.436	-7.176	-7.176	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.974	-0.968	41.981	-6.730	-6.730	0.000	0.000	0.000	0.000
148	A	169	GLU	-1	-0.980	-0.985	41.958	-6.621	-6.621	0.000	0.000	0.000	0.000
149	A	170	VAL	0	0.035	0.009	43.854	0.142	0.142	0.000	0.000	0.000	0.000
150	A	171	GLN	0	0.001	-0.005	43.912	-0.159	-0.159	0.000	0.000	0.000	0.000
151	A	172	MET	0	-0.057	-0.031	43.596	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	173	GLN	0	-0.051	-0.026	39.791	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	174	MET	0	-0.086	-0.066	32.747	-0.171	-0.171	0.000	0.000	0.000	0.000
154	A	175	GLN	0	0.041	0.036	37.815	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	176	MET	0	0.072	0.042	37.044	-0.117	-0.117	0.000	0.000	0.000	0.000
156	A	177	PRO	0	-0.094	-0.032	42.858	0.149	0.149	0.000	0.000	0.000	0.000
157	A	178	GLU	-1	-0.854	-0.943	46.461	-5.918	-5.918	0.000	0.000	0.000	0.000
158	A	179	ALA	0	-0.049	0.033	43.801	0.039	0.039	0.000	0.000	0.000	0.000
159	A	180	ALA	0	0.013	0.003	43.839	-0.172	-0.172	0.000	0.000	0.000	0.000
160	A	181	ASP	-1	-0.916	-0.955	43.462	-6.722	-6.722	0.000	0.000	0.000	0.000
161	A	182	LEU	0	-0.057	-0.021	38.956	-0.177	-0.177	0.000	0.000	0.000	0.000
162	A	183	ALA	0	0.004	-0.010	39.109	-0.213	-0.213	0.000	0.000	0.000	0.000
163	A	184	ALA	0	-0.017	-0.004	38.945	-0.187	-0.187	0.000	0.000	0.000	0.000
164	A	185	ALA	0	-0.020	-0.002	36.970	-0.188	-0.188	0.000	0.000	0.000	0.000
165	A	186	ALA	0	-0.006	0.000	34.505	-0.281	-0.281	0.000	0.000	0.000	0.000
166	A	187	ALA	0	0.008	-0.003	33.774	-0.278	-0.278	0.000	0.000	0.000	0.000
167	A	188	ALA	0	-0.027	-0.008	34.223	-0.204	-0.204	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.932	-0.966	29.926	-9.788	-9.788	0.000	0.000	0.000	0.000
169	A	190	PRO	0	0.058	0.038	29.290	-0.173	-0.173	0.000	0.000	0.000	0.000
170	A	191	GLN	0	-0.076	-0.056	24.127	-0.554	-0.554	0.000	0.000	0.000	0.000
171	A	192	ALA	0	0.088	0.066	26.007	-0.410	-0.410	0.000	0.000	0.000	0.000
172	A	193	ASP	-1	-0.872	-0.948	26.412	-10.427	-10.427	0.000	0.000	0.000	0.000
173	A	194	THR	0	-0.002	-0.016	21.068	-0.290	-0.290	0.000	0.000	0.000	0.000
174	A	195	LYS	1	0.891	0.952	22.262	9.909	9.909	0.000	0.000	0.000	0.000
175	A	196	SER	0	-0.019	0.001	23.069	-0.295	-0.295	0.000	0.000	0.000	0.000
176	A	197	LYS	1	0.901	0.957	21.587	10.203	10.203	0.000	0.000	0.000	0.000
177	A	198	LEU	0	0.019	-0.004	16.773	-0.413	-0.413	0.000	0.000	0.000	0.000
178	A	199	VAL	0	0.012	0.005	18.617	-0.590	-0.590	0.000	0.000	0.000	0.000
179	A	200	LYS	1	0.881	0.950	21.024	10.576	10.576	0.000	0.000	0.000	0.000
180	A	201	LEU	0	-0.024	-0.013	15.947	-0.145	-0.145	0.000	0.000	0.000	0.000
181	A	202	VAL	0	-0.002	0.017	15.956	-0.641	-0.641	0.000	0.000	0.000	0.000
182	A	203	VAL	0	0.031	0.010	17.021	-0.396	-0.396	0.000	0.000	0.000	0.000
183	A	204	MET	0	0.037	0.026	18.727	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	205	VAL	0	0.020	0.049	12.204	-0.138	-0.138	0.000	0.000	0.000	0.000
185	A	206	CYS	0	-0.030	0.009	12.136	-0.259	-0.259	0.000	0.000	0.000	0.000
186	A	207	GLU	-1	-0.766	-0.885	14.288	-14.613	-14.613	0.000	0.000	0.000	0.000
187	A	208	GLY	0	0.028	0.027	17.268	0.470	0.470	0.000	0.000	0.000	0.000
188	A	209	LEU	0	-0.028	-0.016	11.234	0.199	0.199	0.000	0.000	0.000	0.000
189	A	210	ARG	1	0.851	0.931	15.084	16.889	16.889	0.000	0.000	0.000	0.000
190	A	211	PHE	0	-0.004	0.017	17.162	0.533	0.533	0.000	0.000	0.000	0.000
191	A	212	ASN	0	0.037	0.010	20.683	-0.158	-0.158	0.000	0.000	0.000	0.000
192	A	213	THR	0	-0.032	-0.019	22.277	0.548	0.548	0.000	0.000	0.000	0.000
193	A	214	VAL	0	0.040	0.024	20.998	0.471	0.471	0.000	0.000	0.000	0.000
194	A	215	SER	0	0.069	0.040	19.786	0.156	0.156	0.000	0.000	0.000	0.000
195	A	216	ARG	1	0.815	0.909	21.681	11.018	11.018	0.000	0.000	0.000	0.000
196	A	217	THR	0	0.018	0.019	25.284	0.404	0.404	0.000	0.000	0.000	0.000
197	A	218	VAL	0	0.002	-0.010	21.545	0.266	0.266	0.000	0.000	0.000	0.000
198	A	219	ASP	-1	-0.872	-0.962	23.254	-11.232	-11.232	0.000	0.000	0.000	0.000
199	A	220	ALA	0	-0.004	0.014	24.680	0.253	0.253	0.000	0.000	0.000	0.000
200	A	221	GLY	0	0.023	0.016	27.742	0.307	0.307	0.000	0.000	0.000	0.000
201	A	222	PHE	0	-0.022	0.008	20.962	0.055	0.055	0.000	0.000	0.000	0.000
202	A	223	ASN	0	0.030	0.009	26.161	-0.310	-0.310	0.000	0.000	0.000	0.000
203	A	224	SER	0	-0.028	-0.008	28.760	0.337	0.337	0.000	0.000	0.000	0.000
204	A	225	GLN	0	0.005	-0.018	30.957	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	226	HIS	0	-0.009	-0.006	33.431	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	227	GLY	0	-0.004	0.023	29.148	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	228	VAL	0	-0.018	-0.008	26.592	0.206	0.206	0.000	0.000	0.000	0.000
208	A	229	THR	0	0.009	0.006	27.706	-0.274	-0.274	0.000	0.000	0.000	0.000
209	A	230	LEU	0	0.006	-0.004	23.803	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	231	THR	0	0.069	0.032	28.403	0.116	0.116	0.000	0.000	0.000	0.000
211	A	232	VAL	0	0.078	0.031	30.260	-0.232	-0.232	0.000	0.000	0.000	0.000
212	A	233	THR	0	-0.035	-0.029	31.139	-0.159	-0.159	0.000	0.000	0.000	0.000
213	A	234	GLN	0	0.005	0.014	27.260	0.032	0.032	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.053	0.030	26.530	-0.413	-0.413	0.000	0.000	0.000	0.000
215	A	236	LYS	1	0.971	0.970	26.733	8.420	8.420	0.000	0.000	0.000	0.000
216	A	237	GLN	0	-0.025	-0.011	26.941	-0.305	-0.305	0.000	0.000	0.000	0.000
217	A	238	VAL	0	0.011	0.022	21.628	-0.334	-0.334	0.000	0.000	0.000	0.000
218	A	239	GLN	0	-0.030	-0.020	22.577	-0.216	-0.216	0.000	0.000	0.000	0.000
219	A	240	LYS	1	0.856	0.926	24.618	10.553	10.553	0.000	0.000	0.000	0.000
220	A	241	TRP	0	0.061	0.041	15.127	0.042	0.042	0.000	0.000	0.000	0.000
221	A	242	ASP	-1	-0.842	-0.929	19.873	-14.771	-14.771	0.000	0.000	0.000	0.000
222	A	243	ARG	1	0.823	0.917	21.921	10.205	10.205	0.000	0.000	0.000	0.000
223	A	244	ILE	0	0.056	-0.003	24.099	0.228	0.228	0.000	0.000	0.000	0.000
224	A	245	SER	0	0.005	0.011	20.441	-0.266	-0.266	0.000	0.000	0.000	0.000
225	A	246	LYS	1	0.896	0.951	22.508	12.370	12.370	0.000	0.000	0.000	0.000
226	A	247	ALA	0	0.042	0.027	24.659	0.157	0.157	0.000	0.000	0.000	0.000
227	A	248	ALA	0	-0.025	-0.005	23.380	0.231	0.231	0.000	0.000	0.000	0.000
228	A	249	PHE	0	0.046	-0.004	19.629	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	250	GLU	-1	-0.906	-0.939	25.415	-9.614	-9.614	0.000	0.000	0.000	0.000
230	A	251	TRP	0	-0.049	-0.060	28.600	0.096	0.096	0.000	0.000	0.000	0.000
231	A	252	ALA	0	-0.050	-0.013	26.487	0.220	0.220	0.000	0.000	0.000	0.000
232	A	253	ASP	-1	-0.936	-0.952	28.606	-10.745	-10.745	0.000	0.000	0.000	0.000
233	A	254	HIS	0	0.005	-0.008	31.142	0.525	0.525	0.000	0.000	0.000	0.000
234	A	255	PRO	0	-0.051	-0.030	32.703	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	256	THR	0	-0.018	-0.015	33.801	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	257	ALA	0	0.012	0.029	34.353	0.224	0.224	0.000	0.000	0.000	0.000
237	A	258	VAL	0	0.036	0.030	35.448	-0.146	-0.146	0.000	0.000	0.000	0.000
238	A	259	ILE	0	0.059	0.021	30.922	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	260	PRO	0	0.085	0.069	34.682	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	261	ASP	-1	-0.916	-0.997	30.893	-9.526	-9.526	0.000	0.000	0.000	0.000
241	A	262	MET	0	-0.038	0.007	27.977	-0.278	-0.278	0.000	0.000	0.000	0.000
242	A	263	GLN	0	0.069	0.037	32.339	0.102	0.102	0.000	0.000	0.000	0.000
243	A	264	LYS	1	0.861	0.933	34.085	8.906	8.906	0.000	0.000	0.000	0.000
244	A	265	LEU	0	-0.105	-0.067	28.939	0.039	0.039	0.000	0.000	0.000	0.000
245	A	266	GLY	0	0.000	0.020	32.514	-0.113	-0.113	0.000	0.000	0.000	0.000
246	A	267	ILE	0	-0.050	-0.031	28.687	-0.117	-0.117	0.000	0.000	0.000	0.000
247	A	268	LYS	1	0.918	0.970	32.809	8.025	8.025	0.000	0.000	0.000	0.000
248	A	269	ASP	-1	-0.794	-0.905	33.366	-8.920	-8.920	0.000	0.000	0.000	0.000
249	A	270	LYS	1	0.920	0.956	28.775	10.165	10.165	0.000	0.000	0.000	0.000
250	A	271	ASN	0	0.000	-0.002	28.974	-0.440	-0.440	0.000	0.000	0.000	0.000
251	A	272	GLU	-1	-0.877	-0.946	30.352	-8.946	-8.946	0.000	0.000	0.000	0.000
252	A	273	ALA	0	0.025	0.010	26.888	-0.239	-0.239	0.000	0.000	0.000	0.000
253	A	274	ALA	0	0.026	0.022	25.528	-0.502	-0.502	0.000	0.000	0.000	0.000
254	A	275	ARG	1	0.885	0.945	25.731	9.570	9.570	0.000	0.000	0.000	0.000
255	A	276	ILE	0	-0.066	-0.037	25.101	0.043	0.043	0.000	0.000	0.000	0.000
256	A	277	VAL	0	0.053	0.031	21.299	-0.258	-0.258	0.000	0.000	0.000	0.000
257	A	278	ALA	0	-0.034	-0.029	18.542	0.279	0.279	0.000	0.000	0.000	0.000
258	A	279	LEU	0	0.014	-0.005	13.344	-0.360	-0.360	0.000	0.000	0.000	0.000
259	A	280	VAL	0	-0.011	0.010	17.288	0.253	0.253	0.000	0.000	0.000	0.000
260	A	281	LYS	1	0.964	0.981	15.922	16.360	16.360	0.000	0.000	0.000	0.000
261	A	282	ASN	0	-0.006	-0.011	14.747	2.139	2.139	0.000	0.000	0.000	0.000
262	A	283	GLN	0	-0.073	-0.033	17.060	0.256	0.256	0.000	0.000	0.000	0.000
263	A	284	THR	0	-0.029	0.002	15.964	0.309	0.309	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LYS)