FMO DATABASE

FMODB ID: 9M8V2

Calculation Name: 2Q43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q43

Chain ID: A

ChEMBL ID:

UniProt ID: P54970

Base Structure: X-ray

Registration Date: 2023-09-27

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	375
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5998735.580649
FMO2-HF: Nuclear repulsion	5855306.616291
FMO2-HF: Total energy	-143428.964358
FMO2-MP2: Total energy	-143850.108974

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:16:LYS)

Summations of interaction energy for fragment #1(A:16: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.
-123.42	-119.421	14.409	-9.256	-9.15	-0.094

Interaction energy analysis for fragmet #1(A:16:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.921 / q_NPA : 0.928

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	18	LEU	0	0.024	0.008	2.828	2.556	4.653	0.076	-0.659	-1.513	0.001
4	A	19	GLU	-1	-0.809	-0.893	3.547	-39.273	-38.724	0.005	-0.096	-0.459	0.000
5	A	20	PHE	0	0.014	0.012	4.774	2.577	2.765	-0.001	-0.015	-0.172	0.000
6	A	21	ALA	0	0.004	-0.004	7.461	2.124	2.124	0.000	0.000	0.000	0.000
7	A	22	LYS	1	0.829	0.897	6.425	38.680	38.680	0.000	0.000	0.000	0.000
8	A	23	SER	0	-0.039	-0.003	10.297	1.385	1.385	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.045	0.024	12.411	0.460	0.460	0.000	0.000	0.000	0.000
10	A	25	GLU	-1	-0.841	-0.908	16.004	-14.063	-14.063	0.000	0.000	0.000	0.000
11	A	26	VAL	0	0.020	-0.002	12.343	0.647	0.647	0.000	0.000	0.000	0.000
12	A	27	PHE	0	-0.004	-0.008	13.601	0.379	0.379	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.844	-0.923	15.198	-13.857	-13.857	0.000	0.000	0.000	0.000
14	A	29	TRP	0	-0.118	-0.051	17.045	0.304	0.304	0.000	0.000	0.000	0.000
15	A	30	MET	0	-0.002	0.003	12.501	0.309	0.309	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.005	-0.004	17.812	0.597	0.597	0.000	0.000	0.000	0.000
17	A	32	LYS	1	0.868	0.932	20.064	13.152	13.152	0.000	0.000	0.000	0.000
18	A	33	ILE	0	0.019	0.008	20.425	0.529	0.529	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.776	0.862	20.776	12.780	12.780	0.000	0.000	0.000	0.000
20	A	35	ARG	1	0.818	0.877	22.817	12.607	12.607	0.000	0.000	0.000	0.000
21	A	36	LYS	1	0.969	1.008	25.762	9.644	9.644	0.000	0.000	0.000	0.000
22	A	37	ILE	0	0.011	-0.006	24.172	0.353	0.353	0.000	0.000	0.000	0.000
23	A	38	HIS	0	-0.070	-0.053	26.314	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.821	-0.892	28.237	-9.300	-9.300	0.000	0.000	0.000	0.000
25	A	40	ASN	0	-0.092	-0.037	30.837	0.593	0.593	0.000	0.000	0.000	0.000
26	A	41	PRO	0	0.006	0.015	31.342	-0.096	-0.096	0.000	0.000	0.000	0.000
27	A	42	GLU	-1	-0.777	-0.855	31.944	-8.694	-8.694	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.011	-0.006	32.783	-0.226	-0.226	0.000	0.000	0.000	0.000
29	A	44	GLY	0	0.046	0.004	33.863	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	45	TYR	0	-0.081	-0.059	34.117	0.240	0.240	0.000	0.000	0.000	0.000
31	A	46	GLU	-1	-0.925	-0.952	35.699	-7.597	-7.597	0.000	0.000	0.000	0.000
32	A	47	GLU	-1	-0.708	-0.841	31.000	-9.115	-9.115	0.000	0.000	0.000	0.000
33	A	48	LEU	0	0.010	0.000	32.006	-0.224	-0.224	0.000	0.000	0.000	0.000
34	A	49	GLU	-1	-0.807	-0.892	32.709	-8.584	-8.584	0.000	0.000	0.000	0.000
35	A	50	THR	0	-0.036	-0.037	27.307	-0.355	-0.355	0.000	0.000	0.000	0.000
36	A	51	SER	0	-0.032	-0.028	27.891	-0.330	-0.330	0.000	0.000	0.000	0.000
37	A	52	LYS	1	0.765	0.847	28.844	8.270	8.270	0.000	0.000	0.000	0.000
38	A	53	LEU	0	0.010	0.026	25.638	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	54	ILE	0	0.019	0.004	23.550	-0.294	-0.294	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.914	0.947	24.485	8.895	8.895	0.000	0.000	0.000	0.000
41	A	56	SER	0	-0.018	-0.011	26.615	0.114	0.114	0.000	0.000	0.000	0.000
42	A	57	GLU	-1	-0.824	-0.925	21.766	-12.107	-12.107	0.000	0.000	0.000	0.000
43	A	58	LEU	0	-0.066	-0.020	20.544	-0.423	-0.423	0.000	0.000	0.000	0.000
44	A	59	GLU	-1	-0.883	-0.920	22.744	-9.746	-9.746	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.062	-0.025	23.457	0.035	0.035	0.000	0.000	0.000	0.000
46	A	61	ILE	0	-0.088	-0.022	17.702	-0.285	-0.285	0.000	0.000	0.000	0.000
47	A	62	GLY	0	0.030	0.021	20.068	-0.165	-0.165	0.000	0.000	0.000	0.000
48	A	63	ILE	0	-0.106	-0.054	17.669	-0.236	-0.236	0.000	0.000	0.000	0.000
49	A	64	LYS	1	0.992	0.993	21.974	10.485	10.485	0.000	0.000	0.000	0.000
50	A	65	TYR	0	-0.042	-0.067	24.032	-0.334	-0.334	0.000	0.000	0.000	0.000
51	A	66	ARG	1	0.849	0.941	26.284	9.344	9.344	0.000	0.000	0.000	0.000
52	A	67	TYR	0	-0.012	0.003	28.927	-0.180	-0.180	0.000	0.000	0.000	0.000
53	A	68	PRO	0	-0.004	-0.005	31.497	0.151	0.151	0.000	0.000	0.000	0.000
54	A	69	VAL	0	-0.040	-0.040	29.867	0.095	0.095	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.012	0.000	31.931	-0.181	-0.181	0.000	0.000	0.000	0.000
56	A	71	ILE	0	-0.019	-0.005	34.160	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	72	THR	0	-0.027	-0.053	32.101	0.027	0.027	0.000	0.000	0.000	0.000
58	A	73	GLY	0	0.046	0.037	29.154	-0.256	-0.256	0.000	0.000	0.000	0.000
59	A	74	VAL	0	-0.045	-0.021	25.983	0.278	0.278	0.000	0.000	0.000	0.000
60	A	75	ILE	0	-0.012	-0.003	24.323	-0.346	-0.346	0.000	0.000	0.000	0.000
61	A	76	GLY	0	0.042	0.027	22.264	0.352	0.352	0.000	0.000	0.000	0.000
62	A	77	TYR	0	-0.054	-0.026	20.859	-0.134	-0.134	0.000	0.000	0.000	0.000
63	A	78	ILE	0	0.008	0.009	15.387	0.082	0.082	0.000	0.000	0.000	0.000
64	A	79	GLY	0	0.009	0.006	17.270	-0.472	-0.472	0.000	0.000	0.000	0.000
65	A	80	THR	0	-0.008	-0.008	18.106	0.347	0.347	0.000	0.000	0.000	0.000
66	A	81	GLY	0	-0.027	-0.002	20.976	0.457	0.457	0.000	0.000	0.000	0.000
67	A	82	GLU	-1	-0.946	-0.968	22.792	-9.619	-9.619	0.000	0.000	0.000	0.000
68	A	83	PRO	0	-0.053	-0.003	22.323	-0.495	-0.495	0.000	0.000	0.000	0.000
69	A	84	PRO	0	0.004	-0.014	19.235	0.011	0.011	0.000	0.000	0.000	0.000
70	A	85	PHE	0	0.025	0.011	20.357	-0.287	-0.287	0.000	0.000	0.000	0.000
71	A	86	VAL	0	-0.026	0.002	15.814	0.070	0.070	0.000	0.000	0.000	0.000
72	A	87	ALA	0	0.012	0.003	18.782	0.031	0.031	0.000	0.000	0.000	0.000
73	A	88	LEU	0	-0.017	0.001	13.806	-0.532	-0.532	0.000	0.000	0.000	0.000
74	A	89	ARG	1	0.748	0.851	18.075	12.295	12.295	0.000	0.000	0.000	0.000
75	A	90	ALA	0	-0.016	-0.010	19.937	-0.623	-0.623	0.000	0.000	0.000	0.000
76	A	91	ASP	-1	-0.793	-0.881	21.772	-11.993	-11.993	0.000	0.000	0.000	0.000
77	A	92	MET	0	-0.019	-0.025	24.810	-0.289	-0.289	0.000	0.000	0.000	0.000
78	A	93	ASP	-1	-0.832	-0.893	27.367	-9.729	-9.729	0.000	0.000	0.000	0.000
79	A	94	ALA	0	-0.026	-0.007	29.591	-0.295	-0.295	0.000	0.000	0.000	0.000
80	A	95	LEU	0	0.019	-0.001	31.516	0.247	0.247	0.000	0.000	0.000	0.000
81	A	96	PRO	0	-0.046	-0.014	34.351	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	97	ILE	0	-0.013	-0.008	34.099	0.184	0.184	0.000	0.000	0.000	0.000
83	A	98	GLN	0	0.001	-0.004	36.394	0.051	0.051	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.735	-0.878	31.001	-9.920	-9.920	0.000	0.000	0.000	0.000
85	A	100	GLY	0	-0.030	-0.034	34.885	0.241	0.241	0.000	0.000	0.000	0.000
86	A	101	VAL	0	-0.037	-0.003	29.999	0.097	0.097	0.000	0.000	0.000	0.000
87	A	102	GLU	-1	-0.831	-0.902	33.361	-8.201	-8.201	0.000	0.000	0.000	0.000
88	A	103	TRP	0	-0.085	-0.063	25.875	-0.348	-0.348	0.000	0.000	0.000	0.000
89	A	104	GLU	-1	-0.862	-0.940	30.576	-8.899	-8.899	0.000	0.000	0.000	0.000
90	A	105	HIS	0	-0.056	-0.033	27.383	-0.120	-0.120	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.817	0.920	30.238	8.245	8.245	0.000	0.000	0.000	0.000
92	A	107	SER	0	-0.014	-0.022	32.374	0.137	0.137	0.000	0.000	0.000	0.000
93	A	108	LYS	1	0.779	0.877	32.784	9.298	9.298	0.000	0.000	0.000	0.000
94	A	109	ILE	0	-0.043	-0.007	35.974	0.295	0.295	0.000	0.000	0.000	0.000
95	A	110	ALA	0	0.002	-0.009	37.626	-0.105	-0.105	0.000	0.000	0.000	0.000
96	A	111	GLY	0	-0.032	-0.023	39.625	0.096	0.096	0.000	0.000	0.000	0.000
97	A	112	LYS	1	0.901	0.967	35.510	7.999	7.999	0.000	0.000	0.000	0.000
98	A	113	MET	0	0.011	0.043	30.048	0.040	0.040	0.000	0.000	0.000	0.000
99	A	114	HIS	0	0.063	0.040	27.470	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	115	ALA	0	-0.062	-0.031	28.080	-0.368	-0.368	0.000	0.000	0.000	0.000
101	A	116	CYS	0	-0.011	-0.036	27.425	0.028	0.028	0.000	0.000	0.000	0.000
102	A	117	GLY	0	-0.003	0.005	23.350	-0.286	-0.286	0.000	0.000	0.000	0.000
103	A	118	HIS	1	0.916	0.958	22.511	10.843	10.843	0.000	0.000	0.000	0.000
104	A	119	ASP	-1	-0.718	-0.818	23.165	-12.525	-12.525	0.000	0.000	0.000	0.000
105	A	120	GLY	0	0.054	0.018	20.021	-0.361	-0.361	0.000	0.000	0.000	0.000
106	A	121	HIS	0	-0.064	-0.037	18.728	-1.281	-1.281	0.000	0.000	0.000	0.000
107	A	122	VAL	0	0.052	0.022	19.411	-0.440	-0.440	0.000	0.000	0.000	0.000
108	A	123	THR	0	-0.005	-0.017	17.744	-0.183	-0.183	0.000	0.000	0.000	0.000
109	A	124	MET	0	-0.089	-0.016	14.767	-0.910	-0.910	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.021	0.000	15.012	-0.940	-0.940	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.015	0.013	17.099	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.025	0.006	14.652	-0.166	-0.166	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.042	-0.020	12.176	-0.344	-0.344	0.000	0.000	0.000	0.000
114	A	129	ALA	0	-0.012	-0.005	13.225	-0.230	-0.230	0.000	0.000	0.000	0.000
115	A	130	LYS	1	0.931	0.956	14.548	15.748	15.748	0.000	0.000	0.000	0.000
116	A	131	ILE	0	0.000	-0.011	8.561	-0.211	-0.211	0.000	0.000	0.000	0.000
117	A	132	LEU	0	-0.024	-0.005	10.409	0.009	0.009	0.000	0.000	0.000	0.000
118	A	133	HIS	0	-0.019	-0.001	12.104	0.299	0.299	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.943	-0.979	11.009	-19.083	-19.083	0.000	0.000	0.000	0.000
120	A	135	HIS	0	-0.089	-0.041	8.795	0.251	0.251	0.000	0.000	0.000	0.000
121	A	136	ARG	1	0.954	0.963	12.020	13.751	13.751	0.000	0.000	0.000	0.000
122	A	137	HIS	0	-0.025	-0.014	15.120	0.223	0.223	0.000	0.000	0.000	0.000
123	A	138	HIS	0	-0.011	-0.005	11.288	0.566	0.566	0.000	0.000	0.000	0.000
124	A	139	LEU	0	-0.066	-0.005	11.961	-0.568	-0.568	0.000	0.000	0.000	0.000
125	A	140	GLN	0	0.025	0.003	13.780	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	141	GLY	0	0.049	0.023	16.798	0.142	0.142	0.000	0.000	0.000	0.000
127	A	142	THR	0	-0.052	-0.021	18.422	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	143	VAL	0	0.016	-0.002	14.063	0.048	0.048	0.000	0.000	0.000	0.000
129	A	144	VAL	0	-0.030	-0.027	17.484	0.463	0.463	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.029	-0.011	16.658	-0.441	-0.441	0.000	0.000	0.000	0.000
131	A	146	ILE	0	0.017	0.002	20.438	0.592	0.592	0.000	0.000	0.000	0.000
132	A	147	PHE	0	0.016	-0.001	20.297	-0.357	-0.357	0.000	0.000	0.000	0.000
133	A	148	GLN	0	0.028	-0.022	24.732	0.098	0.098	0.000	0.000	0.000	0.000
134	A	149	PRO	0	0.007	0.010	27.300	-0.181	-0.181	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.005	-0.025	30.486	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	151	GLU	-1	-0.872	-0.943	27.455	-10.345	-10.345	0.000	0.000	0.000	0.000
137	A	152	GLU	-1	-0.700	-0.837	30.414	-9.797	-9.797	0.000	0.000	0.000	0.000
138	A	153	GLY	0	-0.086	-0.034	32.967	0.199	0.199	0.000	0.000	0.000	0.000
139	A	154	LEU	0	-0.121	-0.079	32.230	0.263	0.263	0.000	0.000	0.000	0.000
140	A	155	SER	0	0.002	-0.002	34.228	0.153	0.153	0.000	0.000	0.000	0.000
141	A	156	GLY	0	0.053	0.047	31.981	0.132	0.132	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.022	-0.011	28.945	0.007	0.007	0.000	0.000	0.000	0.000
143	A	158	LYS	1	0.805	0.888	30.345	8.112	8.112	0.000	0.000	0.000	0.000
144	A	159	LYS	1	0.875	0.942	33.529	7.944	7.944	0.000	0.000	0.000	0.000
145	A	160	MET	0	-0.005	0.009	27.547	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.808	0.894	31.087	9.061	9.061	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.903	-0.930	32.042	-7.611	-7.611	0.000	0.000	0.000	0.000
148	A	163	GLU	-1	-0.860	-0.921	33.671	-8.207	-8.207	0.000	0.000	0.000	0.000
149	A	164	GLY	0	0.028	0.005	32.617	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	165	ALA	0	-0.034	-0.016	27.861	-0.172	-0.172	0.000	0.000	0.000	0.000
151	A	166	LEU	0	-0.001	-0.002	26.401	-0.311	-0.311	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.956	0.988	28.247	8.482	8.482	0.000	0.000	0.000	0.000
153	A	168	ASN	0	-0.035	-0.030	27.390	0.056	0.056	0.000	0.000	0.000	0.000
154	A	169	VAL	0	-0.001	0.011	22.465	-0.324	-0.324	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.840	-0.920	22.536	-11.676	-11.676	0.000	0.000	0.000	0.000
156	A	171	ALA	0	-0.026	-0.016	19.560	-0.077	-0.077	0.000	0.000	0.000	0.000
157	A	172	ILE	0	-0.010	0.017	19.980	-0.303	-0.303	0.000	0.000	0.000	0.000
158	A	173	PHE	0	0.000	-0.021	15.620	-0.302	-0.302	0.000	0.000	0.000	0.000
159	A	174	GLY	0	0.040	0.020	18.164	0.284	0.284	0.000	0.000	0.000	0.000
160	A	175	ILE	0	-0.063	-0.034	13.619	-0.642	-0.642	0.000	0.000	0.000	0.000
161	A	176	HIS	0	0.003	0.005	18.105	0.927	0.927	0.000	0.000	0.000	0.000
162	A	177	LEU	0	-0.005	-0.009	17.100	-0.582	-0.582	0.000	0.000	0.000	0.000
163	A	178	SER	0	0.009	-0.004	20.038	0.970	0.970	0.000	0.000	0.000	0.000
164	A	179	ALA	0	0.041	0.029	20.948	-0.543	-0.543	0.000	0.000	0.000	0.000
165	A	180	ARG	1	0.928	0.952	23.186	12.379	12.379	0.000	0.000	0.000	0.000
166	A	181	ILE	0	-0.046	-0.010	17.167	0.051	0.051	0.000	0.000	0.000	0.000
167	A	182	PRO	0	0.040	0.014	16.463	0.023	0.023	0.000	0.000	0.000	0.000
168	A	183	PHE	0	-0.001	0.003	13.467	-0.733	-0.733	0.000	0.000	0.000	0.000
169	A	184	GLY	0	0.000	0.009	12.296	-0.962	-0.962	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.856	0.935	11.220	20.010	20.010	0.000	0.000	0.000	0.000
171	A	186	ALA	0	0.037	0.022	12.251	1.491	1.491	0.000	0.000	0.000	0.000
172	A	187	ALA	0	-0.020	-0.004	13.848	-0.328	-0.328	0.000	0.000	0.000	0.000
173	A	188	SER	0	-0.008	-0.010	16.292	0.560	0.560	0.000	0.000	0.000	0.000
174	A	189	ARG	1	0.889	0.952	18.674	12.378	12.378	0.000	0.000	0.000	0.000
175	A	190	ALA	0	-0.001	-0.006	20.661	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	191	GLY	0	-0.002	-0.010	22.365	0.445	0.445	0.000	0.000	0.000	0.000
177	A	192	SER	0	-0.015	-0.011	25.723	-0.225	-0.225	0.000	0.000	0.000	0.000
178	A	193	PHE	0	-0.006	-0.003	21.562	-0.225	-0.225	0.000	0.000	0.000	0.000
179	A	194	LEU	0	0.030	0.018	24.988	0.130	0.130	0.000	0.000	0.000	0.000
180	A	195	ALA	0	0.021	0.012	28.360	0.202	0.202	0.000	0.000	0.000	0.000
181	A	196	GLY	0	0.050	0.048	32.135	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	197	ALA	0	-0.059	-0.045	34.537	0.085	0.085	0.000	0.000	0.000	0.000
183	A	198	GLY	0	0.038	0.026	37.599	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	199	VAL	0	-0.022	-0.017	40.961	0.018	0.018	0.000	0.000	0.000	0.000
185	A	200	PHE	0	-0.008	-0.004	44.387	0.039	0.039	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.868	-0.933	47.923	-6.123	-6.123	0.000	0.000	0.000	0.000
187	A	202	ALA	0	0.014	0.004	51.347	0.035	0.035	0.000	0.000	0.000	0.000
188	A	203	VAL	0	-0.004	-0.009	54.667	0.018	0.018	0.000	0.000	0.000	0.000
189	A	204	ILE	0	-0.003	0.002	57.410	0.038	0.038	0.000	0.000	0.000	0.000
190	A	205	THR	0	0.072	0.031	60.861	0.047	0.047	0.000	0.000	0.000	0.000
191	A	206	GLY	0	0.060	0.046	64.429	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	207	LYS	1	0.892	0.967	66.233	4.872	4.872	0.000	0.000	0.000	0.000
193	A	217	THR	0	0.008	0.008	71.210	0.055	0.055	0.000	0.000	0.000	0.000
194	A	218	ILE	0	0.038	-0.003	69.023	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.883	-0.940	67.123	-4.727	-4.727	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.045	0.022	64.293	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	221	VAL	0	0.020	0.006	62.746	-0.109	-0.109	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.019	-0.007	62.467	-0.086	-0.086	0.000	0.000	0.000	0.000
199	A	223	ALA	0	0.003	-0.006	61.617	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	224	ALA	0	-0.032	-0.018	58.710	-0.114	-0.114	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.011	-0.010	57.473	-0.113	-0.113	0.000	0.000	0.000	0.000
202	A	226	SER	0	0.034	0.022	57.562	-0.081	-0.081	0.000	0.000	0.000	0.000
203	A	227	ILE	0	-0.019	-0.021	54.404	-0.126	-0.126	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.009	-0.002	52.801	-0.139	-0.139	0.000	0.000	0.000	0.000
205	A	229	LEU	0	0.033	0.027	52.423	-0.143	-0.143	0.000	0.000	0.000	0.000
206	A	230	SER	0	-0.037	-0.030	52.527	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	231	LEU	0	-0.073	-0.036	49.388	-0.114	-0.114	0.000	0.000	0.000	0.000
208	A	232	GLN	0	-0.030	-0.032	48.120	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	233	GLN	0	-0.026	0.000	47.674	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	234	LEU	0	-0.051	-0.032	45.778	-0.100	-0.100	0.000	0.000	0.000	0.000
211	A	235	VAL	0	-0.055	-0.002	42.230	-0.201	-0.201	0.000	0.000	0.000	0.000
212	A	236	SER	0	-0.033	-0.031	41.758	0.180	0.180	0.000	0.000	0.000	0.000
213	A	237	ARG	1	0.929	0.956	37.860	7.886	7.886	0.000	0.000	0.000	0.000
214	A	238	GLU	-1	-0.801	-0.888	37.719	-7.933	-7.933	0.000	0.000	0.000	0.000
215	A	239	THR	0	0.000	-0.012	36.008	-0.039	-0.039	0.000	0.000	0.000	0.000
216	A	240	ASP	-1	-0.846	-0.909	31.581	-10.394	-10.394	0.000	0.000	0.000	0.000
217	A	241	PRO	0	-0.019	-0.018	29.591	0.169	0.169	0.000	0.000	0.000	0.000
218	A	242	LEU	0	-0.041	-0.025	28.666	-0.074	-0.074	0.000	0.000	0.000	0.000
219	A	243	ASP	-1	-0.884	-0.945	32.347	-8.349	-8.349	0.000	0.000	0.000	0.000
220	A	244	SER	0	-0.037	0.009	35.119	0.196	0.196	0.000	0.000	0.000	0.000
221	A	245	LYS	1	0.795	0.886	36.852	8.181	8.181	0.000	0.000	0.000	0.000
222	A	246	VAL	0	0.028	0.011	38.794	0.117	0.117	0.000	0.000	0.000	0.000
223	A	247	VAL	0	0.011	-0.001	41.420	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	248	THR	0	-0.004	0.006	42.859	0.057	0.057	0.000	0.000	0.000	0.000
225	A	249	VAL	0	-0.003	-0.002	45.512	0.000	0.000	0.000	0.000	0.000	0.000
226	A	250	SER	0	-0.037	-0.018	46.903	0.004	0.004	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.880	0.937	49.018	6.133	6.133	0.000	0.000	0.000	0.000
228	A	252	VAL	0	0.069	0.024	52.048	0.003	0.003	0.000	0.000	0.000	0.000
229	A	253	ASN	0	0.000	0.039	55.574	0.064	0.064	0.000	0.000	0.000	0.000
230	A	262	PRO	0	-0.037	-0.037	65.586	0.004	0.004	0.000	0.000	0.000	0.000
231	A	263	ASP	-1	-0.868	-0.918	67.330	-4.670	-4.670	0.000	0.000	0.000	0.000
232	A	264	SER	0	-0.049	-0.041	62.515	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	265	ILE	0	-0.024	-0.013	58.602	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	266	THR	0	-0.023	-0.011	54.673	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	267	ILE	0	-0.007	-0.015	52.483	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	268	GLY	0	-0.013	-0.009	50.573	-0.041	-0.041	0.000	0.000	0.000	0.000
237	A	269	GLY	0	0.033	0.007	47.748	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	270	THR	0	-0.012	-0.007	42.288	-0.102	-0.102	0.000	0.000	0.000	0.000
239	A	271	LEU	0	0.008	0.003	41.298	0.115	0.115	0.000	0.000	0.000	0.000
240	A	272	ARG	1	0.836	0.895	33.276	9.039	9.039	0.000	0.000	0.000	0.000
241	A	273	ALA	0	0.048	0.019	36.668	0.152	0.152	0.000	0.000	0.000	0.000
242	A	274	PHE	0	0.032	0.029	29.680	-0.116	-0.116	0.000	0.000	0.000	0.000
243	A	275	THR	0	0.010	0.005	32.751	-0.114	-0.114	0.000	0.000	0.000	0.000
244	A	276	GLY	0	0.019	0.012	35.144	0.183	0.183	0.000	0.000	0.000	0.000
245	A	277	PHE	0	0.045	0.018	37.259	0.218	0.218	0.000	0.000	0.000	0.000
246	A	278	THR	0	0.029	0.008	39.238	0.146	0.146	0.000	0.000	0.000	0.000
247	A	279	GLN	0	0.043	0.009	40.215	0.158	0.158	0.000	0.000	0.000	0.000
248	A	280	LEU	0	0.007	0.021	41.019	0.189	0.189	0.000	0.000	0.000	0.000
249	A	281	GLN	0	0.009	-0.004	42.555	0.153	0.153	0.000	0.000	0.000	0.000
250	A	282	GLN	0	0.016	-0.004	45.106	0.163	0.163	0.000	0.000	0.000	0.000
251	A	283	ARG	1	0.955	0.999	46.584	6.874	6.874	0.000	0.000	0.000	0.000
252	A	284	VAL	0	0.045	0.026	46.149	0.151	0.151	0.000	0.000	0.000	0.000
253	A	285	LYS	1	0.913	0.955	48.947	6.321	6.321	0.000	0.000	0.000	0.000
254	A	286	GLU	-1	-0.844	-0.905	51.336	-5.975	-5.975	0.000	0.000	0.000	0.000
255	A	287	VAL	0	-0.003	-0.003	51.327	0.157	0.157	0.000	0.000	0.000	0.000
256	A	288	ILE	0	0.012	0.009	51.271	0.136	0.136	0.000	0.000	0.000	0.000
257	A	289	THR	0	-0.030	-0.032	55.127	0.130	0.130	0.000	0.000	0.000	0.000
258	A	290	LYS	1	0.850	0.903	55.343	5.881	5.881	0.000	0.000	0.000	0.000
259	A	291	GLN	0	0.042	0.023	56.327	0.170	0.170	0.000	0.000	0.000	0.000
260	A	292	ALA	0	0.040	0.041	59.112	0.072	0.072	0.000	0.000	0.000	0.000
261	A	293	ALA	0	-0.015	-0.013	61.021	0.107	0.107	0.000	0.000	0.000	0.000
262	A	294	VAL	0	-0.058	-0.028	61.999	0.104	0.104	0.000	0.000	0.000	0.000
263	A	295	HIS	0	-0.030	-0.013	61.775	0.107	0.107	0.000	0.000	0.000	0.000
264	A	296	ARG	1	0.941	0.976	65.526	4.494	4.494	0.000	0.000	0.000	0.000
265	A	297	CYS	0	-0.013	-0.008	63.678	0.056	0.056	0.000	0.000	0.000	0.000
266	A	298	ASN	0	-0.069	-0.040	63.452	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	299	ALA	0	0.022	0.000	58.364	-0.042	-0.042	0.000	0.000	0.000	0.000
268	A	300	SER	0	-0.014	0.011	56.848	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	301	VAL	0	0.025	0.017	51.354	-0.057	-0.057	0.000	0.000	0.000	0.000
270	A	302	ASN	0	-0.010	-0.014	49.732	-0.087	-0.087	0.000	0.000	0.000	0.000
271	A	303	LEU	0	0.030	0.006	45.960	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	304	THR	0	0.043	0.036	44.074	-0.160	-0.160	0.000	0.000	0.000	0.000
273	A	305	PRO	0	-0.056	-0.012	46.153	0.096	0.096	0.000	0.000	0.000	0.000
274	A	306	ASN	0	-0.018	-0.029	46.913	-0.032	-0.032	0.000	0.000	0.000	0.000
275	A	307	GLY	0	0.062	0.044	45.540	-0.052	-0.052	0.000	0.000	0.000	0.000
276	A	308	ARG	1	0.906	0.964	40.845	7.196	7.196	0.000	0.000	0.000	0.000
277	A	309	GLU	-1	-0.819	-0.914	40.211	-7.617	-7.617	0.000	0.000	0.000	0.000
278	A	310	PRO	0	-0.001	0.006	39.187	-0.114	-0.114	0.000	0.000	0.000	0.000
279	A	311	MET	0	0.002	0.053	32.144	-0.037	-0.037	0.000	0.000	0.000	0.000
280	A	312	PRO	0	0.011	0.009	32.727	0.029	0.029	0.000	0.000	0.000	0.000
281	A	313	PRO	0	0.026	0.000	31.505	-0.150	-0.150	0.000	0.000	0.000	0.000
282	A	314	THR	0	0.022	0.013	25.427	-0.051	-0.051	0.000	0.000	0.000	0.000
283	A	315	VAL	0	-0.050	-0.032	26.827	-0.182	-0.182	0.000	0.000	0.000	0.000
284	A	316	ASN	0	-0.011	0.011	20.899	0.179	0.179	0.000	0.000	0.000	0.000
285	A	317	ASN	0	0.055	0.020	22.050	-0.316	-0.316	0.000	0.000	0.000	0.000
286	A	318	LYS	1	0.987	0.990	21.196	13.419	13.419	0.000	0.000	0.000	0.000
287	A	319	ASP	-1	-0.807	-0.894	20.055	-14.815	-14.815	0.000	0.000	0.000	0.000
288	A	320	LEU	0	0.021	0.027	17.444	-0.924	-0.924	0.000	0.000	0.000	0.000
289	A	321	TYR	0	-0.012	-0.036	16.315	-1.280	-1.280	0.000	0.000	0.000	0.000
290	A	322	LYS	1	0.771	0.870	15.850	14.269	14.269	0.000	0.000	0.000	0.000
291	A	323	GLN	0	-0.024	-0.026	13.805	-1.151	-1.151	0.000	0.000	0.000	0.000
292	A	324	PHE	0	0.036	0.002	12.212	-2.274	-2.274	0.000	0.000	0.000	0.000
293	A	325	LYS	1	0.755	0.890	11.347	16.443	16.443	0.000	0.000	0.000	0.000
294	A	326	LYS	1	0.891	0.954	9.455	23.140	23.140	0.000	0.000	0.000	0.000
295	A	327	VAL	0	0.043	0.030	7.214	-4.708	-4.708	0.000	0.000	0.000	0.000
296	A	328	VAL	0	-0.003	-0.003	6.631	-5.002	-5.002	0.000	0.000	0.000	0.000
297	A	329	ARG	1	0.888	0.948	6.298	21.867	21.867	0.000	0.000	0.000	0.000
298	A	330	ASP	-1	-0.905	-0.947	3.990	-49.849	-48.948	0.000	-0.460	-0.440	-0.002
299	A	331	LEU	0	-0.077	-0.025	1.705	-53.216	-54.897	14.121	-7.027	-5.412	-0.082
300	A	332	LEU	0	-0.036	-0.014	2.950	-15.709	-13.823	0.209	-0.999	-1.097	-0.011
301	A	333	GLY	0	0.080	0.037	5.163	-1.808	-1.749	-0.001	0.000	-0.057	0.000
302	A	334	GLN	0	-0.053	-0.033	6.160	3.179	3.179	0.000	0.000	0.000	0.000
303	A	335	GLU	-1	-0.893	-0.950	8.699	-20.981	-20.981	0.000	0.000	0.000	0.000
304	A	336	ALA	0	-0.015	0.003	8.851	2.542	2.542	0.000	0.000	0.000	0.000
305	A	337	PHE	0	-0.006	-0.014	10.745	1.745	1.745	0.000	0.000	0.000	0.000
306	A	338	VAL	0	0.042	0.025	12.387	1.145	1.145	0.000	0.000	0.000	0.000
307	A	339	GLU	-1	-0.760	-0.870	16.000	-16.074	-16.074	0.000	0.000	0.000	0.000
308	A	340	ALA	0	0.006	0.006	18.679	0.588	0.588	0.000	0.000	0.000	0.000
309	A	341	ALA	0	0.000	0.003	21.113	0.328	0.328	0.000	0.000	0.000	0.000
310	A	342	PRO	0	0.011	0.003	24.860	-0.158	-0.158	0.000	0.000	0.000	0.000
311	A	343	VAL	0	0.002	-0.001	25.749	0.161	0.161	0.000	0.000	0.000	0.000
312	A	344	MET	0	-0.024	-0.014	28.668	0.157	0.157	0.000	0.000	0.000	0.000
313	A	345	GLY	0	0.027	0.015	30.152	0.222	0.222	0.000	0.000	0.000	0.000
314	A	346	SER	0	-0.063	-0.030	31.139	0.213	0.213	0.000	0.000	0.000	0.000
315	A	347	GLU	-1	-0.685	-0.819	25.464	-11.872	-11.872	0.000	0.000	0.000	0.000
316	A	348	ASP	-1	-0.721	-0.861	29.161	-10.023	-10.023	0.000	0.000	0.000	0.000
317	A	349	PHE	0	0.045	0.007	21.469	0.026	0.026	0.000	0.000	0.000	0.000
318	A	350	SER	0	-0.095	-0.043	26.876	-0.057	-0.057	0.000	0.000	0.000	0.000
319	A	351	TYR	0	-0.024	-0.048	28.868	0.174	0.174	0.000	0.000	0.000	0.000
320	A	352	PHE	0	-0.024	-0.014	25.339	0.197	0.197	0.000	0.000	0.000	0.000
321	A	353	ALA	0	-0.016	-0.012	24.912	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	354	GLU	-1	-0.861	-0.880	26.332	-9.196	-9.196	0.000	0.000	0.000	0.000
323	A	355	THR	0	-0.050	-0.051	29.515	0.236	0.236	0.000	0.000	0.000	0.000
324	A	356	ILE	0	-0.023	-0.001	24.113	0.117	0.117	0.000	0.000	0.000	0.000
325	A	357	PRO	0	-0.027	-0.004	22.791	-0.160	-0.160	0.000	0.000	0.000	0.000
326	A	358	GLY	0	0.072	0.032	22.130	-0.245	-0.245	0.000	0.000	0.000	0.000
327	A	359	HIS	0	-0.050	-0.028	16.328	0.625	0.625	0.000	0.000	0.000	0.000
328	A	360	PHE	0	0.033	0.020	19.343	-0.453	-0.453	0.000	0.000	0.000	0.000
329	A	361	SER	0	-0.054	-0.028	16.521	-0.530	-0.530	0.000	0.000	0.000	0.000
330	A	362	LEU	0	0.017	-0.003	18.298	0.479	0.479	0.000	0.000	0.000	0.000
331	A	363	LEU	0	-0.005	-0.007	13.214	-1.329	-1.329	0.000	0.000	0.000	0.000
332	A	364	GLY	0	-0.002	0.008	15.900	1.067	1.067	0.000	0.000	0.000	0.000
333	A	365	MET	0	-0.031	0.014	16.668	-0.802	-0.802	0.000	0.000	0.000	0.000
334	A	366	GLN	0	0.002	0.005	19.146	0.090	0.090	0.000	0.000	0.000	0.000
335	A	367	ASP	-1	-0.804	-0.909	19.521	-13.907	-13.907	0.000	0.000	0.000	0.000
336	A	368	GLU	-1	-0.905	-0.971	19.985	-15.253	-15.253	0.000	0.000	0.000	0.000
337	A	369	THR	0	-0.087	-0.038	22.790	0.459	0.459	0.000	0.000	0.000	0.000
338	A	370	ASN	0	-0.101	-0.055	24.956	0.437	0.437	0.000	0.000	0.000	0.000
339	A	371	GLY	0	0.040	0.033	25.863	0.418	0.418	0.000	0.000	0.000	0.000
340	A	372	TYR	0	-0.051	-0.018	21.630	0.370	0.370	0.000	0.000	0.000	0.000
341	A	373	ALA	0	0.042	0.038	25.992	0.046	0.046	0.000	0.000	0.000	0.000
342	A	374	SER	0	-0.007	-0.016	27.453	-0.324	-0.324	0.000	0.000	0.000	0.000
343	A	375	SER	0	-0.031	-0.023	26.740	0.067	0.067	0.000	0.000	0.000	0.000
344	A	376	HIS	0	-0.040	-0.035	28.612	0.092	0.092	0.000	0.000	0.000	0.000
345	A	377	SER	0	-0.005	0.005	31.465	0.407	0.407	0.000	0.000	0.000	0.000
346	A	378	PRO	0	0.070	0.019	32.401	-0.224	-0.224	0.000	0.000	0.000	0.000
347	A	379	LEU	0	0.016	-0.004	32.221	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	380	TYR	0	-0.030	0.006	23.354	-0.362	-0.362	0.000	0.000	0.000	0.000
349	A	381	ARG	1	0.918	0.955	24.745	12.250	12.250	0.000	0.000	0.000	0.000
350	A	382	ILE	0	0.028	0.010	19.780	-0.417	-0.417	0.000	0.000	0.000	0.000
351	A	383	ASN	0	0.004	0.012	18.321	0.704	0.704	0.000	0.000	0.000	0.000
352	A	384	GLU	-1	-0.734	-0.868	18.445	-13.652	-13.652	0.000	0.000	0.000	0.000
353	A	385	ASP	-1	-0.859	-0.926	15.390	-17.638	-17.638	0.000	0.000	0.000	0.000
354	A	386	VAL	0	-0.043	-0.032	13.991	-1.675	-1.675	0.000	0.000	0.000	0.000
355	A	387	LEU	0	0.003	-0.005	13.532	-0.932	-0.932	0.000	0.000	0.000	0.000
356	A	388	PRO	0	0.058	0.015	10.081	-0.481	-0.481	0.000	0.000	0.000	0.000
357	A	389	TYR	0	-0.011	-0.005	9.021	-1.911	-1.911	0.000	0.000	0.000	0.000
358	A	390	GLY	0	0.072	0.007	9.694	-1.155	-1.155	0.000	0.000	0.000	0.000
359	A	391	ALA	0	0.009	0.029	11.128	0.225	0.225	0.000	0.000	0.000	0.000
360	A	392	ALA	0	-0.001	-0.003	5.911	0.021	0.021	0.000	0.000	0.000	0.000
361	A	393	ILE	0	-0.017	-0.012	7.640	-0.269	-0.269	0.000	0.000	0.000	0.000
362	A	394	HIS	0	0.025	-0.001	9.295	0.181	0.181	0.000	0.000	0.000	0.000
363	A	395	ALA	0	0.006	-0.003	8.602	0.438	0.438	0.000	0.000	0.000	0.000
364	A	396	SER	0	0.001	-0.016	5.518	0.798	0.798	0.000	0.000	0.000	0.000
365	A	397	MET	0	-0.031	0.007	7.489	-0.105	-0.105	0.000	0.000	0.000	0.000
366	A	398	ALA	0	0.019	0.014	10.670	0.937	0.937	0.000	0.000	0.000	0.000
367	A	399	VAL	0	0.001	0.002	8.032	0.827	0.827	0.000	0.000	0.000	0.000
368	A	400	GLN	0	-0.001	-0.013	7.390	1.828	1.828	0.000	0.000	0.000	0.000
369	A	401	TYR	0	0.046	0.031	10.318	1.002	1.002	0.000	0.000	0.000	0.000
370	A	402	LEU	0	0.015	0.023	13.778	0.680	0.680	0.000	0.000	0.000	0.000
371	A	403	LYS	1	0.868	0.942	8.672	22.929	22.929	0.000	0.000	0.000	0.000
372	A	404	GLU	-1	-0.854	-0.921	13.309	-20.420	-20.420	0.000	0.000	0.000	0.000
373	A	405	LYS	1	0.801	0.917	15.278	13.416	13.416	0.000	0.000	0.000	0.000
374	A	406	ALA	0	-0.023	-0.012	17.115	0.686	0.686	0.000	0.000	0.000	0.000
375	A	407	SER	0	-0.078	-0.041	16.591	0.535	0.535	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:LYS)