FMO DATABASE

FMODB ID: 5JG2Z

Calculation Name: 4BDU-A-Xray372

Preferred Name: Apoptosis regulator BAX

Target Type: SINGLE PROTEIN

Ligand Name: {(4z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

ligand 3-letter code: CR2

PDB ID: 4BDU

Chain ID: A

ChEMBL ID: CHEMBL5318

UniProt ID: Q07812

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	299
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4078839.562904
FMO2-HF: Nuclear repulsion	3960233.726265
FMO2-HF: Total energy	-118605.836639
FMO2-MP2: Total energy	-118952.577427

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-15.735	-13.527	12.15	-5.25	-9.106	0.008

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.018

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	4	GLY	0	0.078	0.056	2.906	-2.429	0.287	0.265	-1.339	-1.642	0.001
4	A	5	GLU	-1	-0.913	-0.981	1.765	-12.234	-14.245	9.064	-3.143	-3.909	0.010
5	A	6	GLU	-1	-0.991	-0.990	3.429	-1.217	-0.787	0.090	-0.041	-0.478	0.001
6	A	7	LEU	0	-0.044	-0.013	6.338	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.020	-0.017	6.360	-0.105	-0.105	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.058	-0.013	8.607	-0.163	-0.163	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.014	-0.017	10.583	0.114	0.114	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.026	-0.005	13.555	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.023	0.025	12.000	0.036	0.036	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.031	0.019	15.422	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.031	-0.022	16.366	0.030	0.030	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.019	0.013	18.682	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.053	-0.032	20.320	0.014	0.014	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.857	-0.902	22.500	0.029	0.029	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.046	-0.025	24.627	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.834	-0.903	27.046	0.032	0.032	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.017	-0.022	29.825	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.938	-0.990	31.783	0.013	0.013	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.010	0.005	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.025	0.003	36.242	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.019	0.000	38.884	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.036	0.006	38.611	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.911	0.955	36.267	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.049	-0.027	31.234	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.047	0.020	31.596	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.091	-0.040	28.436	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.036	0.009	27.187	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.049	-0.049	25.079	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.961	-0.962	23.200	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.004	-0.016	22.105	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.903	-0.938	18.706	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.003	-0.008	15.821	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.903	-0.962	14.562	-0.358	-0.358	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.058	0.025	9.675	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.006	0.003	11.715	-0.152	-0.152	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.067	-0.052	12.524	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.046	0.001	13.895	0.043	0.043	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.933	0.968	14.901	0.276	0.276	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.065	0.032	16.029	0.006	0.006	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.079	-0.032	18.840	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.062	0.026	19.845	0.011	0.011	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.868	0.953	23.648	0.036	0.036	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.038	0.017	23.257	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.008	-0.005	28.631	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.031	-0.019	31.484	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.010	-0.009	32.110	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.026	0.016	34.667	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.030	-0.008	37.331	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.941	0.955	37.985	0.020	0.020	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.000	0.007	32.887	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.000	0.013	35.877	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.036	0.032	33.097	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.059	0.031	34.913	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	TRP	0	0.016	0.022	29.704	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.030	0.005	30.334	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.073	-0.059	29.424	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.049	0.021	27.717	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.032	0.041	24.135	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.028	-0.008	22.490	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.050	-0.013	21.703	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.045	0.026	21.822	0.011	0.011	0.000	0.000	0.000	0.000
64	A	65	CR2	1	0.109	0.187	16.434	0.137	0.137	0.000	0.000	0.000	0.000
65	A	68	VAL	-1	0.073	-0.098	14.616	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.059	-0.028	13.430	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	70	CYS	0	0.008	0.000	9.106	-0.111	-0.111	0.000	0.000	0.000	0.000
68	A	71	PHE	0	0.024	-0.004	9.414	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.029	-0.008	11.222	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.998	1.005	10.299	0.547	0.547	0.000	0.000	0.000	0.000
71	A	74	TYR	0	-0.004	-0.028	7.890	0.113	0.113	0.000	0.000	0.000	0.000
72	A	75	PRO	0	-0.024	-0.024	9.904	-0.139	-0.139	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.822	-0.930	9.887	-1.577	-1.577	0.000	0.000	0.000	0.000
74	A	77	HIS	0	-0.050	-0.013	9.657	-0.236	-0.236	0.000	0.000	0.000	0.000
75	A	78	MET	0	-0.059	-0.032	10.400	0.188	0.188	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.904	0.981	5.509	2.798	2.798	0.000	0.000	0.000	0.000
77	A	80	GLN	0	0.009	0.014	4.665	-2.667	-2.556	-0.001	-0.014	-0.096	0.000
78	A	81	HIS	0	-0.020	-0.023	5.729	0.642	0.642	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.794	-0.893	4.498	-0.929	-0.904	-0.001	-0.004	-0.019	0.000
80	A	83	PHE	0	0.033	0.007	4.618	-0.081	0.028	-0.001	-0.007	-0.100	0.000
81	A	84	PHE	0	0.023	0.022	6.329	0.460	0.460	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.879	0.937	4.198	1.346	1.501	0.000	-0.022	-0.132	0.000
83	A	86	SER	0	-0.112	-0.072	2.294	0.222	0.943	1.937	-1.287	-1.372	-0.002
84	A	87	ALA	0	0.043	0.026	3.069	0.486	-0.312	0.004	1.032	-0.239	-0.001
85	A	88	MET	0	-0.085	0.013	5.913	-0.391	-0.391	0.000	0.000	0.000	0.000
86	A	89	PRO	0	0.010	-0.020	6.368	0.328	0.328	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.931	-0.979	9.630	0.444	0.444	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.041	0.011	9.793	-0.114	-0.114	0.000	0.000	0.000	0.000
89	A	92	TYR	0	-0.044	-0.029	9.972	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.013	0.011	12.637	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.026	-0.030	16.129	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.889	-0.936	17.656	0.060	0.060	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.764	0.846	19.289	0.064	0.064	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.031	-0.012	23.260	0.014	0.014	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.029	-0.011	25.562	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.031	0.017	28.682	0.007	0.007	0.000	0.000	0.000	0.000
97	A	100	PHE	0	-0.011	-0.003	31.194	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.922	0.960	34.155	0.057	0.057	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.916	-0.955	36.686	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.819	-0.941	37.802	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.047	0.062	36.975	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	ASN	0	-0.105	-0.066	31.931	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	106	TYR	0	0.063	0.011	29.085	0.006	0.006	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.926	0.955	27.693	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	108	THR	0	0.032	0.008	23.054	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.909	0.956	20.736	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.002	0.014	19.249	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.877	-0.943	17.275	0.181	0.181	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.024	-0.006	13.693	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.945	0.970	12.889	-0.154	-0.154	0.000	0.000	0.000	0.000
111	A	114	PHE	0	0.020	0.009	9.723	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.906	-0.936	14.267	0.164	0.164	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.017	-0.005	16.841	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.917	-0.974	15.582	0.117	0.117	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.012	0.001	16.141	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.042	0.009	11.653	0.041	0.041	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.005	-0.010	15.353	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.004	-0.011	17.099	0.043	0.043	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.867	0.919	19.083	-0.128	-0.128	0.000	0.000	0.000	0.000
120	A	123	ILE	0	-0.044	-0.026	21.718	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.865	-0.909	23.881	0.060	0.060	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.038	-0.034	26.367	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.932	0.963	28.640	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.017	-0.019	31.826	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	ILE	0	-0.049	-0.023	34.057	0.004	0.004	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.895	-0.953	37.033	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	130	PHE	0	-0.027	-0.012	33.955	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.890	0.955	40.029	0.032	0.032	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.921	-0.968	43.424	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.859	-0.917	45.112	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	134	GLY	0	-0.032	-0.016	42.241	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	ASN	0	0.007	-0.041	38.948	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.037	0.011	35.669	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.007	0.010	38.263	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.031	0.034	40.778	0.002	0.002	0.000	0.000	0.000	0.000
136	A	139	HIS	0	-0.151	-0.082	37.977	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.858	0.927	40.446	0.033	0.033	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.049	-0.025	34.218	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.822	-0.912	37.061	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.055	-0.025	32.382	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.066	-0.053	32.399	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.034	-0.010	25.447	0.004	0.004	0.000	0.000	0.000	0.000
143	A	146	ASN	0	-0.036	0.006	28.760	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.004	-0.006	25.148	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	148	HIS	0	-0.026	-0.016	23.699	0.022	0.022	0.000	0.000	0.000	0.000
146	A	149	ASN	0	-0.002	0.000	21.185	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.045	-0.022	17.485	0.029	0.029	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.011	-0.017	17.657	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.047	0.032	12.795	0.046	0.046	0.000	0.000	0.000	0.000
150	A	153	MET	0	0.009	-0.001	15.850	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.009	0.009	13.207	0.025	0.025	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.873	-0.950	14.826	0.029	0.029	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.967	0.960	14.381	0.151	0.151	0.000	0.000	0.000	0.000
154	A	157	GLN	0	-0.026	-0.008	16.195	0.043	0.043	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.890	0.948	17.648	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	159	ASN	0	0.006	0.024	11.400	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.108	0.057	12.275	0.049	0.049	0.000	0.000	0.000	0.000
158	A	161	ILE	0	-0.101	-0.034	11.732	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.968	0.972	14.571	0.066	0.066	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.018	-0.008	16.073	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	164	ASN	0	0.013	0.008	18.767	0.019	0.019	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.019	-0.013	20.527	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.962	0.980	24.105	0.108	0.108	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.057	0.001	24.372	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.937	0.962	28.169	0.139	0.139	0.000	0.000	0.000	0.000
166	A	169	HIS	0	0.008	0.007	29.796	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	170	ASN	0	0.048	0.029	33.305	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.005	0.001	36.229	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.906	-0.955	39.617	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.879	-0.861	42.678	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.013	0.000	41.708	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.141	-0.122	40.892	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.008	-0.034	34.860	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.002	0.038	34.916	0.003	0.003	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.055	-0.036	32.711	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.064	0.020	29.638	0.007	0.007	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.943	-0.973	28.525	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	181	HIS	0	0.004	-0.009	23.970	0.013	0.013	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.014	-0.014	23.874	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	183	GLN	0	-0.014	-0.046	16.400	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	GLN	0	-0.085	-0.032	17.945	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	185	ASN	0	0.018	0.040	13.240	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	186	THR	0	0.001	-0.018	13.551	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.009	0.010	9.841	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.016	-0.006	11.867	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.034	0.034	11.225	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.904	-0.953	12.075	0.385	0.385	0.000	0.000	0.000	0.000
188	A	191	GLY	0	-0.075	-0.029	9.126	0.007	0.007	0.000	0.000	0.000	0.000
189	A	192	PRO	0	-0.048	-0.024	6.409	-0.062	-0.062	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.035	0.016	5.154	0.250	0.250	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.063	-0.022	2.315	-1.034	-0.284	0.793	-0.425	-1.119	-0.001
192	A	195	LEU	0	-0.025	-0.022	6.111	0.029	0.029	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.053	-0.015	9.127	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.917	-0.953	10.609	-0.253	-0.253	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.052	-0.047	13.673	-0.049	-0.049	0.000	0.000	0.000	0.000
196	A	199	HIS	0	-0.025	0.015	11.211	-0.082	-0.082	0.000	0.000	0.000	0.000
197	A	200	TYR	0	-0.017	0.002	15.989	0.045	0.045	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.034	0.023	12.614	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	202	SER	0	-0.014	-0.007	16.635	0.074	0.074	0.000	0.000	0.000	0.000
200	A	203	THR	0	0.011	-0.002	18.937	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	204	GLN	0	-0.026	-0.022	20.544	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.029	0.012	22.465	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	206	ASN	0	-0.017	-0.006	24.872	0.006	0.006	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.001	0.010	27.481	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.008	0.007	29.985	0.004	0.004	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.875	0.941	32.220	0.055	0.055	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.786	-0.903	33.014	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	211	PRO	0	-0.017	-0.006	34.711	0.004	0.004	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.056	-0.028	37.056	0.004	0.004	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.806	-0.886	34.604	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	214	LYS	1	0.919	0.946	37.493	0.022	0.022	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.854	0.926	34.659	0.017	0.017	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.819	-0.927	36.484	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	217	HIS	0	0.019	0.016	32.550	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	218	MET	0	-0.033	-0.002	27.037	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	219	VAL	0	-0.011	0.007	27.911	0.004	0.004	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.014	-0.010	22.708	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	221	LEU	0	0.003	0.005	23.378	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.852	-0.941	18.870	-0.175	-0.175	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.059	-0.021	19.155	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	224	VAL	0	0.043	0.012	15.116	0.009	0.009	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.029	-0.006	14.707	-0.069	-0.069	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.006	0.020	11.962	0.070	0.070	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.016	-0.013	13.950	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.008	-0.016	15.982	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	229	ILE	0	0.055	0.080	12.867	0.048	0.048	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.035	-0.027	16.832	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	231	GLY	0	-0.033	-0.031	15.237	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.044	0.008	16.305	0.019	0.019	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.774	-0.907	18.068	-0.187	-0.187	0.000	0.000	0.000	0.000
231	A	1054	ALA	0	-0.082	-0.043	20.173	0.007	0.007	0.000	0.000	0.000	0.000
232	A	1055	SER	0	0.069	0.033	23.688	0.008	0.008	0.000	0.000	0.000	0.000
233	A	1056	THR	0	-0.033	-0.031	25.821	0.005	0.005	0.000	0.000	0.000	0.000
234	A	1057	LYS	1	0.883	0.960	20.321	0.248	0.248	0.000	0.000	0.000	0.000
235	A	1058	LYS	1	1.008	0.987	24.537	0.067	0.067	0.000	0.000	0.000	0.000
236	A	1059	LEU	0	-0.008	0.014	26.811	0.009	0.009	0.000	0.000	0.000	0.000
237	A	1060	SER	0	-0.009	-0.010	26.135	0.003	0.003	0.000	0.000	0.000	0.000
238	A	1061	GLU	-1	-0.871	-0.945	23.515	-0.149	-0.149	0.000	0.000	0.000	0.000
239	A	1062	SER	0	-0.036	-0.017	27.225	0.011	0.011	0.000	0.000	0.000	0.000
240	A	1063	LEU	0	-0.020	-0.012	30.963	0.003	0.003	0.000	0.000	0.000	0.000
241	A	1064	LYS	1	0.920	0.973	22.796	0.165	0.165	0.000	0.000	0.000	0.000
242	A	1065	ARG	1	1.024	1.005	26.754	0.059	0.059	0.000	0.000	0.000	0.000
243	A	1066	ILE	0	0.010	0.021	31.463	0.004	0.004	0.000	0.000	0.000	0.000
244	A	1067	GLY	0	-0.007	-0.005	33.690	0.004	0.004	0.000	0.000	0.000	0.000
245	A	1068	ASP	-1	-0.909	-0.946	29.369	-0.087	-0.087	0.000	0.000	0.000	0.000
246	A	1069	GLU	-1	-0.976	-1.002	33.036	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	1070	LEU	0	-0.053	-0.011	35.659	0.004	0.004	0.000	0.000	0.000	0.000
248	A	1071	ASP	-1	-0.959	-0.998	34.977	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	1072	SER	0	-0.049	-0.017	34.329	0.004	0.004	0.000	0.000	0.000	0.000
250	A	1073	ASN	0	0.012	0.006	36.482	0.006	0.006	0.000	0.000	0.000	0.000
251	A	1074	MET	0	0.009	-0.014	39.255	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1075	GLU	-1	-1.009	-0.995	41.618	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	1076	LEU	0	0.033	0.006	42.219	0.001	0.001	0.000	0.000	0.000	0.000
254	A	1077	GLN	0	0.005	0.009	39.877	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1078	ARG	1	0.932	0.974	43.468	0.021	0.021	0.000	0.000	0.000	0.000
256	A	1079	MET	0	-0.036	-0.038	46.240	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1080	ILE	0	-0.026	-0.002	45.164	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1081	ALA	0	-0.005	0.010	46.094	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1082	ALA	0	-0.066	-0.027	48.040	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1083	VAL	0	-0.024	-0.014	51.344	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1084	ASP	-1	-0.913	-0.950	53.419	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	1085	THR	0	-0.043	-0.033	52.032	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	1086	ASP	-1	-0.844	-0.914	54.931	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	1087	SER	0	-0.081	-0.034	57.395	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	1088	PRO	0	0.028	0.016	54.414	0.001	0.001	0.000	0.000	0.000	0.000
266	A	1089	ARG	1	0.962	0.962	56.232	0.032	0.032	0.000	0.000	0.000	0.000
267	A	1090	GLU	-1	-0.934	-0.982	57.770	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	1091	VAL	0	0.014	0.016	55.003	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1092	PHE	0	0.023	0.016	50.905	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1093	PHE	0	0.001	0.002	54.954	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1094	ARG	1	0.972	0.982	57.781	0.025	0.025	0.000	0.000	0.000	0.000
272	A	1095	VAL	0	0.055	0.042	52.774	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1096	ALA	0	-0.015	-0.018	54.393	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1097	ALA	0	-0.059	-0.043	55.363	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1098	ASP	-1	-0.969	-0.980	57.119	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	1099	MET	0	-0.027	-0.012	50.008	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1100	PHE	0	-0.076	-0.041	52.080	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1101	SER	0	0.006	0.013	57.341	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1102	ASP	-1	-0.837	-0.924	56.469	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	1103	GLY	0	-0.024	-0.006	58.649	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1104	ASN	0	-0.040	-0.007	55.168	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1105	PHE	0	-0.020	-0.010	53.376	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1106	ASN	0	0.032	-0.007	48.737	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1107	TRP	0	0.056	0.009	45.289	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1108	GLY	0	0.027	0.023	44.500	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	1109	ARG	1	0.896	0.956	45.549	0.029	0.029	0.000	0.000	0.000	0.000
287	A	1110	VAL	0	-0.013	0.008	47.574	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1111	VAL	0	0.002	-0.002	41.493	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1112	ALA	0	0.005	0.000	44.290	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1113	LEU	0	0.017	0.011	45.263	0.001	0.001	0.000	0.000	0.000	0.000
291	A	1114	PHE	0	-0.028	-0.019	43.362	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1115	TYR	0	0.016	0.013	38.988	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1116	PHE	0	0.034	0.010	43.749	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1117	ALA	0	0.022	-0.016	46.942	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1118	SER	0	-0.093	-0.012	42.551	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	1119	LYS	1	0.954	0.956	39.738	0.056	0.056	0.000	0.000	0.000	0.000
297	A	1120	LEU	0	-0.070	0.001	45.030	0.002	0.002	0.000	0.000	0.000	0.000
298	A	1121	VAL	0	-0.012	-0.011	44.763	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	1122	LEU	0	-0.024	0.002	40.538	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)