FMO DATABASE

FMODB ID: V5LG1

Calculation Name: 1BKN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BKN

Chain ID: A

ChEMBL ID:

UniProt ID: P23367

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3721506.726941
FMO2-HF: Nuclear repulsion	3611293.961949
FMO2-HF: Total energy	-110212.764992
FMO2-MP2: Total energy	-110536.392343

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:20:VAL)

Summations of interaction energy for fragment #1(A:20:VAL)

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.
-8.82	-2.015	4.586	-3.75	-7.642	-0.015

Interaction energy analysis for fragmet #1(A:20:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.030

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	22	ARG	1	0.805	0.880	3.895	-1.478	0.322	-0.020	-0.928	-0.852	0.000
4	A	23	PRO	0	0.060	0.029	4.810	-0.451	-0.313	-0.001	-0.007	-0.130	0.000
5	A	24	ALA	0	-0.012	-0.019	6.610	0.099	0.099	0.000	0.000	0.000	0.000
6	A	25	SER	0	-0.017	-0.012	2.439	-1.725	-0.897	2.403	-1.461	-1.771	-0.011
7	A	26	VAL	0	0.063	0.034	2.396	-1.417	-0.003	1.005	-0.674	-1.744	-0.002
8	A	27	VAL	0	-0.014	-0.017	3.901	0.110	0.214	0.002	0.008	-0.113	0.000
9	A	28	LYS	1	0.830	0.900	5.442	-0.523	-0.523	0.000	0.000	0.000	0.000
10	A	29	GLU	-1	-0.851	-0.917	2.881	-0.352	0.186	0.334	-0.192	-0.681	-0.001
11	A	30	LEU	0	0.004	0.004	5.360	-0.031	0.003	-0.001	-0.002	-0.031	0.000
12	A	31	VAL	0	-0.016	-0.006	7.516	0.027	0.027	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.823	-0.908	8.608	0.374	0.374	0.000	0.000	0.000	0.000
14	A	33	ASN	0	-0.048	-0.041	7.011	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	34	SER	0	-0.042	-0.049	10.406	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	35	LEU	0	-0.046	-0.024	12.921	0.006	0.006	0.000	0.000	0.000	0.000
17	A	36	ASP	-1	-0.892	-0.939	13.575	0.105	0.105	0.000	0.000	0.000	0.000
18	A	37	ALA	0	-0.055	-0.011	14.748	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.032	0.018	16.425	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	39	ALA	0	-0.059	-0.018	16.990	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	40	THR	0	0.005	-0.003	18.887	0.010	0.010	0.000	0.000	0.000	0.000
22	A	41	ARG	1	0.887	0.932	20.556	0.044	0.044	0.000	0.000	0.000	0.000
23	A	42	ILE	0	0.047	0.022	14.146	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	43	ASP	-1	-0.821	-0.872	17.532	-0.083	-0.083	0.000	0.000	0.000	0.000
25	A	44	ILE	0	-0.005	-0.012	11.581	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.782	-0.844	15.253	-0.152	-0.152	0.000	0.000	0.000	0.000
27	A	46	ILE	0	0.002	0.004	12.453	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.792	-0.887	14.573	-0.179	-0.179	0.000	0.000	0.000	0.000
29	A	48	ARG	1	0.821	0.872	14.814	0.170	0.170	0.000	0.000	0.000	0.000
30	A	49	GLY	0	-0.005	-0.001	13.999	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	50	GLY	0	-0.003	-0.009	10.449	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	51	ALA	0	0.034	0.026	10.773	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	52	LYS	1	0.817	0.905	11.745	0.272	0.272	0.000	0.000	0.000	0.000
34	A	53	LEU	0	-0.041	-0.034	13.405	0.013	0.013	0.000	0.000	0.000	0.000
35	A	54	ILE	0	0.036	0.027	7.862	0.028	0.028	0.000	0.000	0.000	0.000
36	A	55	ARG	1	0.754	0.842	11.672	0.208	0.208	0.000	0.000	0.000	0.000
37	A	56	ILE	0	0.024	0.017	9.417	0.029	0.029	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.834	0.902	13.013	0.114	0.114	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.793	-0.876	14.733	-0.108	-0.108	0.000	0.000	0.000	0.000
40	A	59	ASN	0	-0.015	-0.026	17.421	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	60	GLY	0	0.028	0.029	18.139	0.011	0.011	0.000	0.000	0.000	0.000
42	A	61	CYS	0	-0.071	-0.050	18.389	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	62	GLY	0	-0.001	0.007	17.443	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	63	ILE	0	-0.045	-0.031	13.704	0.009	0.009	0.000	0.000	0.000	0.000
45	A	64	LYS	1	0.839	0.903	18.359	0.070	0.070	0.000	0.000	0.000	0.000
46	A	65	LYS	1	0.856	0.906	20.270	0.079	0.079	0.000	0.000	0.000	0.000
47	A	66	ASP	-1	-0.812	-0.892	20.975	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	67	GLU	-1	-0.734	-0.869	17.481	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.059	-0.029	16.363	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	69	ALA	0	0.005	0.008	16.009	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.002	0.000	15.334	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	71	ALA	0	0.002	0.011	12.401	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	72	LEU	0	0.039	0.021	10.870	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	73	ALA	0	-0.025	0.005	12.247	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	74	ARG	1	0.869	0.921	6.719	0.508	0.508	0.000	0.000	0.000	0.000
56	A	75	HIS	0	0.033	0.010	11.150	0.039	0.039	0.000	0.000	0.000	0.000
57	A	76	ALA	0	0.013	0.005	13.705	0.031	0.031	0.000	0.000	0.000	0.000
58	A	77	THR	0	-0.029	-0.007	10.271	0.036	0.036	0.000	0.000	0.000	0.000
59	A	78	SER	0	-0.022	-0.007	13.343	0.034	0.034	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.816	0.901	17.047	0.156	0.156	0.000	0.000	0.000	0.000
61	A	80	ILE	0	0.061	0.015	16.823	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	81	ALA	0	0.037	0.031	19.203	0.003	0.003	0.000	0.000	0.000	0.000
63	A	82	SER	0	-0.111	-0.060	19.989	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	83	LEU	0	0.001	0.000	16.797	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	84	ASP	-1	-0.906	-0.950	21.173	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	85	ASP	-1	-0.880	-0.947	24.270	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	86	LEU	0	-0.055	-0.021	19.930	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	87	GLU	-1	-0.922	-0.964	23.686	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	88	ALA	0	-0.006	0.002	21.558	0.005	0.005	0.000	0.000	0.000	0.000
70	A	89	ILE	0	0.040	0.025	19.905	0.003	0.003	0.000	0.000	0.000	0.000
71	A	90	ILE	0	-0.025	-0.015	16.366	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	91	SER	0	-0.043	-0.022	16.511	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	92	LEU	0	-0.044	-0.020	17.768	0.012	0.012	0.000	0.000	0.000	0.000
74	A	93	GLY	0	-0.009	-0.001	14.625	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	94	PHE	0	0.020	0.011	9.977	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	95	ARG	1	0.932	0.953	9.210	0.160	0.160	0.000	0.000	0.000	0.000
77	A	96	GLY	0	0.001	0.002	8.666	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	97	GLU	-1	-0.824	-0.880	7.577	-0.321	-0.321	0.000	0.000	0.000	0.000
79	A	98	ALA	0	0.078	0.043	4.684	-0.193	-0.119	-0.001	-0.005	-0.068	0.000
80	A	99	LEU	0	-0.021	-0.029	4.880	-0.374	-0.280	-0.001	-0.002	-0.090	0.000
81	A	100	ALA	0	0.022	0.027	6.813	-0.135	-0.135	0.000	0.000	0.000	0.000
82	A	101	SER	0	-0.027	-0.014	3.483	-0.284	-0.024	0.017	-0.055	-0.221	0.000
83	A	102	ILE	0	0.005	0.001	2.682	-1.849	-0.595	0.842	-0.384	-1.713	-0.001
84	A	103	SER	0	-0.067	-0.040	3.881	0.070	0.156	0.003	-0.017	-0.073	0.000
85	A	104	SER	0	-0.007	-0.009	5.891	0.107	0.107	0.000	0.000	0.000	0.000
86	A	105	VAL	0	-0.067	-0.027	3.591	-0.195	-0.014	0.004	-0.031	-0.155	0.000
87	A	106	SER	0	-0.021	0.004	6.822	0.155	0.155	0.000	0.000	0.000	0.000
88	A	107	ARG	1	0.948	0.971	9.000	0.438	0.438	0.000	0.000	0.000	0.000
89	A	108	LEU	0	-0.020	-0.006	8.071	0.053	0.053	0.000	0.000	0.000	0.000
90	A	109	THR	0	-0.052	-0.035	11.142	0.075	0.075	0.000	0.000	0.000	0.000
91	A	110	LEU	0	0.007	0.029	12.567	0.004	0.004	0.000	0.000	0.000	0.000
92	A	111	THR	0	0.013	-0.015	14.494	0.029	0.029	0.000	0.000	0.000	0.000
93	A	112	SER	0	-0.009	-0.003	16.974	0.004	0.004	0.000	0.000	0.000	0.000
94	A	113	ARG	1	0.879	0.951	18.963	0.079	0.079	0.000	0.000	0.000	0.000
95	A	114	THR	0	0.038	0.030	21.808	0.002	0.002	0.000	0.000	0.000	0.000
96	A	115	ALA	0	0.009	-0.011	23.119	0.000	0.000	0.000	0.000	0.000	0.000
97	A	116	GLU	-1	-0.825	-0.899	25.960	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	117	GLN	0	-0.092	-0.061	27.757	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	118	GLN	0	0.012	0.004	24.479	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	119	GLU	-1	-0.896	-0.940	27.781	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	120	ALA	0	-0.071	-0.044	23.438	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	121	TRP	0	0.045	0.018	21.868	0.000	0.000	0.000	0.000	0.000	0.000
103	A	122	GLN	0	0.019	0.009	18.711	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	123	ALA	0	0.037	0.017	16.468	0.014	0.014	0.000	0.000	0.000	0.000
105	A	124	TYR	0	-0.012	-0.012	15.993	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	125	ALA	0	0.009	0.024	14.490	0.010	0.010	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.767	-0.855	10.503	-0.534	-0.534	0.000	0.000	0.000	0.000
108	A	127	GLY	0	-0.037	-0.041	12.692	0.042	0.042	0.000	0.000	0.000	0.000
109	A	128	ARG	1	0.745	0.838	11.787	0.413	0.413	0.000	0.000	0.000	0.000
110	A	129	ASP	-1	-0.906	-0.930	17.781	-0.209	-0.209	0.000	0.000	0.000	0.000
111	A	130	MET	0	-0.053	-0.006	18.622	0.015	0.015	0.000	0.000	0.000	0.000
112	A	131	ASN	0	0.042	-0.017	18.900	0.007	0.007	0.000	0.000	0.000	0.000
113	A	132	VAL	0	0.011	0.003	16.084	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	133	THR	0	-0.015	-0.007	18.210	0.021	0.021	0.000	0.000	0.000	0.000
115	A	134	VAL	0	-0.041	-0.005	20.337	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	135	LYS	1	0.799	0.894	21.058	0.196	0.196	0.000	0.000	0.000	0.000
117	A	136	PRO	0	0.056	0.030	23.572	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	137	ALA	0	-0.027	-0.015	23.120	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	138	ALA	0	0.018	0.011	24.877	0.009	0.009	0.000	0.000	0.000	0.000
120	A	139	HIS	0	0.019	0.020	19.675	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	140	PRO	0	-0.001	0.001	22.761	0.008	0.008	0.000	0.000	0.000	0.000
122	A	141	VAL	0	-0.028	-0.016	22.811	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	142	GLY	0	0.041	0.036	19.706	0.007	0.007	0.000	0.000	0.000	0.000
124	A	143	THR	0	-0.044	-0.017	14.096	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	144	THR	0	-0.003	-0.032	15.446	0.011	0.011	0.000	0.000	0.000	0.000
126	A	145	LEU	0	-0.013	-0.004	9.616	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	146	GLU	-1	-0.774	-0.851	12.361	-0.275	-0.275	0.000	0.000	0.000	0.000
128	A	147	VAL	0	0.036	0.010	7.653	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	148	LEU	0	-0.036	-0.022	10.963	0.062	0.062	0.000	0.000	0.000	0.000
130	A	149	ASP	-1	-0.928	-0.946	7.813	-1.115	-1.115	0.000	0.000	0.000	0.000
131	A	163	THR	0	0.036	0.020	14.213	0.020	0.020	0.000	0.000	0.000	0.000
132	A	164	GLU	-1	-0.886	-0.934	14.658	-0.227	-0.227	0.000	0.000	0.000	0.000
133	A	165	LYS	1	0.902	0.936	15.420	0.039	0.039	0.000	0.000	0.000	0.000
134	A	166	THR	0	-0.018	-0.039	15.000	0.013	0.013	0.000	0.000	0.000	0.000
135	A	167	GLU	-1	-0.756	-0.834	10.517	-0.181	-0.181	0.000	0.000	0.000	0.000
136	A	168	PHE	0	0.069	0.022	12.414	0.011	0.011	0.000	0.000	0.000	0.000
137	A	169	ASN	0	0.000	-0.005	14.676	0.015	0.015	0.000	0.000	0.000	0.000
138	A	170	HIS	0	0.001	0.010	10.963	0.075	0.075	0.000	0.000	0.000	0.000
139	A	171	ILE	0	0.044	0.025	9.888	0.048	0.048	0.000	0.000	0.000	0.000
140	A	172	ASP	-1	-0.813	-0.874	12.038	0.011	0.011	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.706	-0.809	14.434	0.126	0.126	0.000	0.000	0.000	0.000
142	A	174	ILE	0	-0.031	-0.015	8.349	0.030	0.030	0.000	0.000	0.000	0.000
143	A	175	ILE	0	0.013	0.001	12.016	0.013	0.013	0.000	0.000	0.000	0.000
144	A	176	ARG	1	0.781	0.884	14.201	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	177	ARG	1	0.855	0.917	14.214	-0.209	-0.209	0.000	0.000	0.000	0.000
146	A	178	ILE	0	0.033	0.020	10.433	0.002	0.002	0.000	0.000	0.000	0.000
147	A	179	ALA	0	-0.006	-0.006	15.095	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	180	LEU	0	-0.018	0.003	18.436	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	181	ALA	0	0.018	0.026	16.755	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	182	ARG	1	0.824	0.895	17.042	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.062	0.007	19.748	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.805	-0.859	21.795	0.024	0.024	0.000	0.000	0.000	0.000
153	A	185	VAL	0	0.004	0.007	18.377	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	186	THR	0	-0.057	-0.017	20.735	0.005	0.005	0.000	0.000	0.000	0.000
155	A	187	ILE	0	0.008	0.009	15.735	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	188	ASN	0	-0.073	-0.049	18.635	0.017	0.017	0.000	0.000	0.000	0.000
157	A	189	LEU	0	0.036	0.033	14.856	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	190	SER	0	-0.042	-0.056	17.628	0.011	0.011	0.000	0.000	0.000	0.000
159	A	191	HIS	0	0.047	0.020	17.273	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	192	ASN	0	-0.020	-0.019	18.776	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	193	GLY	0	0.055	0.047	20.743	0.011	0.011	0.000	0.000	0.000	0.000
162	A	194	LYS	1	0.901	0.962	22.836	0.083	0.083	0.000	0.000	0.000	0.000
163	A	195	ILE	0	0.004	-0.003	22.152	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	196	VAL	0	-0.063	-0.030	20.274	0.007	0.007	0.000	0.000	0.000	0.000
165	A	197	ARG	1	0.853	0.908	19.053	0.031	0.031	0.000	0.000	0.000	0.000
166	A	198	GLN	0	0.017	0.005	21.408	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	199	TYR	0	0.030	0.024	18.073	0.006	0.006	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.985	0.982	22.326	0.019	0.019	0.000	0.000	0.000	0.000
169	A	201	ALA	0	-0.012	0.015	24.201	0.006	0.006	0.000	0.000	0.000	0.000
170	A	202	VAL	0	-0.063	-0.020	25.092	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	203	PRO	0	-0.041	-0.016	27.656	0.002	0.002	0.000	0.000	0.000	0.000
172	A	204	GLU	-1	-0.815	-0.925	30.175	0.029	0.029	0.000	0.000	0.000	0.000
173	A	205	GLY	0	-0.013	0.001	32.011	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	206	GLY	0	-0.039	-0.005	32.227	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	207	GLN	0	-0.089	-0.063	32.666	0.001	0.001	0.000	0.000	0.000	0.000
176	A	208	LYS	1	0.921	0.957	29.023	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.737	-0.881	28.676	0.028	0.028	0.000	0.000	0.000	0.000
178	A	210	ARG	1	0.913	0.954	29.990	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	ARG	1	0.776	0.874	20.684	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	212	LEU	0	0.029	0.021	25.487	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	GLY	0	0.033	0.016	26.662	0.002	0.002	0.000	0.000	0.000	0.000
182	A	214	ALA	0	-0.073	-0.035	25.131	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	215	ILE	0	-0.046	-0.034	20.774	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	216	CYS	0	-0.034	-0.013	23.008	0.006	0.006	0.000	0.000	0.000	0.000
185	A	217	GLY	0	0.016	0.022	25.389	0.001	0.001	0.000	0.000	0.000	0.000
186	A	218	THR	0	-0.074	-0.081	28.273	0.003	0.003	0.000	0.000	0.000	0.000
187	A	219	ALA	0	0.032	0.018	31.283	0.002	0.002	0.000	0.000	0.000	0.000
188	A	220	PHE	0	0.032	0.018	28.788	0.002	0.002	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.023	-0.015	30.935	0.001	0.001	0.000	0.000	0.000	0.000
190	A	222	GLU	-1	-0.902	-0.942	32.309	0.018	0.018	0.000	0.000	0.000	0.000
191	A	223	GLN	0	0.005	0.005	34.218	0.001	0.001	0.000	0.000	0.000	0.000
192	A	224	ALA	0	-0.047	-0.008	31.818	0.004	0.004	0.000	0.000	0.000	0.000
193	A	225	LEU	0	0.035	0.017	33.569	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	226	ALA	0	-0.022	-0.020	33.473	0.005	0.005	0.000	0.000	0.000	0.000
195	A	227	ILE	0	0.002	0.005	31.941	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	228	GLU	-1	-0.873	-0.929	32.875	0.048	0.048	0.000	0.000	0.000	0.000
197	A	229	TRP	0	-0.004	0.016	34.263	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	230	GLN	0	0.012	-0.007	34.533	0.001	0.001	0.000	0.000	0.000	0.000
199	A	231	HIS	0	-0.097	-0.054	36.525	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	232	GLY	0	0.027	0.018	37.354	0.000	0.000	0.000	0.000	0.000	0.000
201	A	233	ASP	-1	-0.853	-0.916	32.797	0.073	0.073	0.000	0.000	0.000	0.000
202	A	234	LEU	0	-0.042	-0.018	32.487	0.004	0.004	0.000	0.000	0.000	0.000
203	A	235	THR	0	-0.007	-0.007	30.862	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.013	-0.011	29.058	0.009	0.009	0.000	0.000	0.000	0.000
205	A	237	ARG	1	0.866	0.931	28.679	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	238	GLY	0	0.014	0.004	28.654	0.009	0.009	0.000	0.000	0.000	0.000
207	A	239	TRP	0	-0.031	-0.022	26.814	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	240	VAL	0	0.004	-0.005	29.703	0.009	0.009	0.000	0.000	0.000	0.000
209	A	241	ALA	0	-0.016	0.002	31.803	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	242	ASP	-1	-0.749	-0.872	33.527	0.043	0.043	0.000	0.000	0.000	0.000
211	A	243	PRO	0	0.032	0.020	36.186	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	244	ASN	0	-0.050	-0.024	37.209	0.000	0.000	0.000	0.000	0.000	0.000
213	A	245	HIS	0	-0.076	-0.041	38.223	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	246	THR	0	-0.063	-0.029	32.041	0.000	0.000	0.000	0.000	0.000	0.000
215	A	247	THR	0	0.019	0.003	33.397	0.003	0.003	0.000	0.000	0.000	0.000
216	A	248	PRO	0	0.032	-0.012	31.232	0.003	0.003	0.000	0.000	0.000	0.000
217	A	249	ALA	0	-0.020	-0.002	28.914	0.004	0.004	0.000	0.000	0.000	0.000
218	A	250	LEU	0	-0.003	0.004	28.018	0.002	0.002	0.000	0.000	0.000	0.000
219	A	251	ALA	0	0.020	0.008	27.966	0.005	0.005	0.000	0.000	0.000	0.000
220	A	252	GLU	-1	-0.949	-0.961	22.543	0.114	0.114	0.000	0.000	0.000	0.000
221	A	253	ILE	0	-0.062	-0.020	23.209	0.013	0.013	0.000	0.000	0.000	0.000
222	A	254	GLN	0	0.022	0.035	23.216	0.001	0.001	0.000	0.000	0.000	0.000
223	A	255	TYR	0	-0.064	-0.058	18.899	0.018	0.018	0.000	0.000	0.000	0.000
224	A	256	CYS	0	-0.004	0.005	21.431	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	257	TYR	0	-0.037	-0.031	17.278	0.028	0.028	0.000	0.000	0.000	0.000
226	A	258	VAL	0	0.037	0.014	21.228	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	259	ASN	0	0.004	-0.003	21.558	0.010	0.010	0.000	0.000	0.000	0.000
228	A	260	GLY	0	0.032	0.025	20.568	0.002	0.002	0.000	0.000	0.000	0.000
229	A	261	ARG	1	0.944	0.971	15.086	-0.235	-0.235	0.000	0.000	0.000	0.000
230	A	262	MET	0	-0.025	-0.003	15.960	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	263	MET	0	-0.005	-0.008	17.416	0.050	0.050	0.000	0.000	0.000	0.000
232	A	264	ARG	1	0.896	0.934	18.403	-0.228	-0.228	0.000	0.000	0.000	0.000
233	A	265	ASP	-1	-0.830	-0.903	21.315	0.193	0.193	0.000	0.000	0.000	0.000
234	A	266	ARG	1	0.981	0.987	24.156	-0.197	-0.197	0.000	0.000	0.000	0.000
235	A	267	LEU	0	-0.006	0.000	26.887	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	268	ILE	0	0.028	0.009	25.043	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	269	ASN	0	-0.044	-0.041	24.307	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	270	HIS	0	-0.019	-0.004	28.422	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	271	ALA	0	0.026	0.022	31.805	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	272	ILE	0	0.000	-0.004	28.510	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	273	ARG	1	0.808	0.898	31.215	-0.094	-0.094	0.000	0.000	0.000	0.000
242	A	274	GLN	0	0.018	-0.003	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	275	ALA	0	0.014	0.012	35.967	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	276	CYS	0	-0.079	-0.047	34.933	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.948	-0.971	37.766	0.067	0.067	0.000	0.000	0.000	0.000
246	A	278	ASP	-1	-0.783	-0.870	39.645	0.058	0.058	0.000	0.000	0.000	0.000
247	A	279	LYS	1	0.778	0.901	41.118	-0.046	-0.046	0.000	0.000	0.000	0.000
248	A	280	LEU	0	-0.033	-0.037	40.853	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	281	GLY	0	0.049	0.048	41.427	0.002	0.002	0.000	0.000	0.000	0.000
250	A	282	ALA	0	-0.073	-0.041	38.954	0.000	0.000	0.000	0.000	0.000	0.000
251	A	283	ASP	-1	-0.841	-0.906	35.745	0.081	0.081	0.000	0.000	0.000	0.000
252	A	284	GLN	0	-0.051	-0.028	33.476	0.002	0.002	0.000	0.000	0.000	0.000
253	A	285	GLN	0	-0.074	-0.045	27.693	0.001	0.001	0.000	0.000	0.000	0.000
254	A	286	PRO	0	0.053	0.035	30.093	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	287	ALA	0	0.026	0.013	28.298	0.007	0.007	0.000	0.000	0.000	0.000
256	A	288	PHE	0	-0.042	-0.032	24.755	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	289	VAL	0	-0.006	-0.003	23.824	0.008	0.008	0.000	0.000	0.000	0.000
258	A	290	LEU	0	-0.009	0.004	25.063	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	291	TYR	0	-0.046	-0.060	22.022	0.013	0.013	0.000	0.000	0.000	0.000
260	A	292	LEU	0	0.002	0.011	25.643	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	293	GLU	-1	-0.881	-0.966	25.816	0.085	0.085	0.000	0.000	0.000	0.000
262	A	294	ILE	0	-0.039	-0.020	26.252	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	295	ASP	-1	-0.817	-0.907	28.231	0.093	0.093	0.000	0.000	0.000	0.000
264	A	296	PRO	0	-0.038	-0.032	25.990	0.009	0.009	0.000	0.000	0.000	0.000
265	A	297	HIS	0	-0.010	0.012	27.400	0.006	0.006	0.000	0.000	0.000	0.000
266	A	298	GLN	0	-0.043	-0.018	21.156	0.008	0.008	0.000	0.000	0.000	0.000
267	A	299	VAL	0	-0.016	-0.007	23.652	0.002	0.002	0.000	0.000	0.000	0.000
268	A	315	SER	0	0.067	0.011	30.756	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	316	ARG	1	0.915	0.963	33.265	-0.083	-0.083	0.000	0.000	0.000	0.000
270	A	317	LEU	0	0.061	0.032	35.659	0.000	0.000	0.000	0.000	0.000	0.000
271	A	318	VAL	0	0.020	0.015	29.949	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	319	HIS	0	-0.031	-0.022	32.887	0.002	0.002	0.000	0.000	0.000	0.000
273	A	320	ASP	-1	-0.814	-0.913	33.724	0.077	0.077	0.000	0.000	0.000	0.000
274	A	321	PHE	0	-0.055	-0.011	32.471	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	322	ILE	0	-0.010	-0.007	29.820	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	323	TYR	0	-0.081	-0.056	33.779	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	324	GLN	0	-0.016	-0.015	36.460	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	325	GLY	0	0.031	0.020	36.181	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	326	VAL	0	0.012	-0.007	33.116	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	327	LEU	0	0.017	0.011	36.238	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	328	SER	0	-0.102	-0.054	39.378	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	329	VAL	0	-0.013	-0.007	36.326	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	330	LEU	0	-0.038	-0.006	36.709	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	331	GLN	0	-0.034	0.001	40.322	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:VAL)