FMO DATABASE

FMODB ID: YV7Y2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4082269.285149
FMO2-HF: Nuclear repulsion	3963661.426703
FMO2-HF: Total energy	-118607.858446
FMO2-MP2: Total energy	-118954.675627

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.
-15.347	-9.977	8.783	-4.961	-9.189	0.016

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 : -0.006 / q_NPA : -0.013

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	0.089	0.059	2.872	-2.977	-0.044	0.381	-1.499	-1.814	0.003
4	A	5	GLU	-1	-0.860	-0.935	1.995	-11.354	-10.714	5.027	-2.282	-3.386	0.014
5	A	6	GLU	-1	-0.926	-0.951	3.517	-0.506	-0.044	0.049	-0.129	-0.382	0.000
6	A	7	LEU	0	-0.032	-0.004	6.415	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.012	-0.018	6.130	-0.137	-0.137	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.032	-0.002	8.768	-0.165	-0.165	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.022	-0.016	10.710	0.112	0.112	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.038	-0.019	13.575	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.033	0.030	11.855	0.036	0.036	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.020	0.015	15.336	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.031	-0.026	15.977	0.032	0.032	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.028	0.019	18.611	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.058	-0.032	20.216	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.840	-0.894	22.355	0.049	0.049	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.038	-0.016	24.430	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.839	-0.903	26.853	0.040	0.040	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.010	-0.007	29.780	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.868	-0.927	31.656	0.015	0.015	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.026	0.010	33.696	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.010	-0.004	36.175	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.027	-0.007	38.962	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.033	0.001	38.431	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.875	0.922	36.147	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.041	-0.032	31.063	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.039	0.007	31.397	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.098	-0.043	28.042	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.028	0.004	27.037	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.040	-0.043	24.972	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.962	-0.962	23.128	0.028	0.028	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.006	-0.017	21.990	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.862	-0.906	18.571	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.029	0.006	15.681	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.871	-0.932	14.482	-0.313	-0.313	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.065	0.026	9.656	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.029	-0.019	11.712	-0.137	-0.137	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.078	-0.053	12.622	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.059	-0.004	13.905	0.036	0.036	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.852	0.924	14.861	0.208	0.208	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.039	0.024	16.618	0.010	0.010	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.059	-0.032	18.701	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.061	0.028	19.633	0.013	0.013	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.801	0.894	23.453	0.014	0.014	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.034	0.018	22.921	0.009	0.009	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.012	-0.012	28.450	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.031	-0.022	31.357	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.011	-0.010	31.892	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.035	0.022	34.522	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.028	-0.007	37.168	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.939	0.959	37.849	0.014	0.014	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.001	0.010	32.677	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.002	0.011	35.675	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.028	0.031	32.822	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.046	0.021	34.674	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	TRP	0	-0.005	-0.027	29.430	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.037	0.008	30.045	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.053	-0.021	29.140	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.045	0.019	27.468	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.037	0.037	23.985	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.053	-0.045	22.186	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.058	-0.020	21.422	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.048	0.021	21.646	0.012	0.012	0.000	0.000	0.000	0.000
64	A	65	CR2	1	0.108	0.203	16.251	0.141	0.141	0.000	0.000	0.000	0.000
65	A	68	VAL	-1	0.058	-0.108	14.699	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.055	-0.018	13.258	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.011	-0.010	9.189	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	71	PHE	0	0.021	-0.001	9.207	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.032	-0.009	10.918	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.953	0.981	10.214	0.454	0.454	0.000	0.000	0.000	0.000
71	A	74	TYR	0	0.002	-0.034	7.913	0.088	0.088	0.000	0.000	0.000	0.000
72	A	75	PRO	0	-0.012	-0.014	10.033	-0.100	-0.100	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.812	-0.927	9.835	-1.448	-1.448	0.000	0.000	0.000	0.000
74	A	77	HIS	0	-0.047	-0.010	9.671	-0.214	-0.214	0.000	0.000	0.000	0.000
75	A	78	MET	0	-0.046	-0.020	10.555	0.156	0.156	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.852	0.941	5.714	2.464	2.464	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.008	0.001	4.733	-2.420	-2.312	-0.001	-0.012	-0.095	0.000
78	A	81	HIS	0	-0.053	-0.041	5.803	0.418	0.418	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.794	-0.886	4.464	-0.845	-0.825	-0.001	-0.003	-0.015	0.000
80	A	83	PHE	0	0.024	0.004	4.615	-0.119	-0.006	-0.001	-0.008	-0.104	0.000
81	A	84	PHE	0	0.037	0.012	6.367	0.553	0.553	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.853	0.924	3.921	1.436	1.603	0.001	-0.031	-0.136	0.000
83	A	86	SER	0	-0.099	-0.054	2.355	0.253	1.128	2.363	-1.468	-1.770	0.000
84	A	87	ALA	0	0.044	0.025	3.132	0.004	-0.663	0.032	0.944	-0.308	0.000
85	A	88	MET	0	-0.098	0.016	6.001	-0.503	-0.503	0.000	0.000	0.000	0.000
86	A	89	PRO	0	0.011	-0.020	6.413	0.401	0.401	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.920	-0.972	9.652	0.481	0.481	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.045	0.006	9.820	-0.133	-0.133	0.000	0.000	0.000	0.000
89	A	92	TYR	0	-0.034	-0.023	9.978	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.013	0.009	12.657	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.017	-0.013	15.950	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.869	-0.919	17.695	0.050	0.050	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.783	0.849	18.991	0.062	0.062	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.025	-0.002	23.297	0.014	0.014	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.041	-0.017	25.327	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.041	0.019	28.672	0.007	0.007	0.000	0.000	0.000	0.000
97	A	100	PHE	0	-0.008	0.000	30.783	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.803	0.887	33.887	0.054	0.054	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.819	-0.893	36.514	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.784	-0.912	37.367	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.050	0.050	36.980	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	ASN	0	-0.062	-0.037	32.063	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	106	TYR	0	0.044	-0.003	28.801	0.007	0.007	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.899	0.942	27.741	0.005	0.005	0.000	0.000	0.000	0.000
105	A	108	THR	0	0.030	0.001	23.175	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.834	0.902	21.026	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.016	0.018	19.358	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.836	-0.895	17.328	0.198	0.198	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.039	-0.015	13.300	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.923	0.953	12.796	-0.171	-0.171	0.000	0.000	0.000	0.000
111	A	114	PHE	0	0.042	0.014	9.391	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.841	-0.899	14.106	0.194	0.194	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.013	-0.004	16.735	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.904	-0.959	15.499	0.185	0.185	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.027	-0.012	16.105	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.038	-0.001	11.539	0.046	0.046	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.003	-0.011	15.237	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.027	-0.022	16.912	0.040	0.040	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.815	0.886	18.899	-0.159	-0.159	0.000	0.000	0.000	0.000
120	A	123	ILE	0	-0.012	-0.016	21.687	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.831	-0.887	23.805	0.072	0.072	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.032	-0.028	26.427	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.857	0.911	28.671	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.026	-0.013	31.883	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	ILE	0	-0.054	-0.027	34.108	0.004	0.004	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.887	-0.951	37.084	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	130	PHE	0	-0.045	-0.013	33.876	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.875	0.940	39.975	0.033	0.033	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.865	-0.945	43.262	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.901	-0.939	44.883	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.002	-0.003	41.934	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.021	-0.038	38.752	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.032	0.006	35.059	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.003	0.017	37.959	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.034	0.031	40.524	0.002	0.002	0.000	0.000	0.000	0.000
136	A	139	HIS	0	-0.162	-0.094	37.951	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.880	0.947	40.148	0.032	0.032	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.055	-0.029	33.945	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.790	-0.876	36.419	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.070	-0.041	32.218	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.086	-0.071	32.196	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.029	-0.005	25.270	0.004	0.004	0.000	0.000	0.000	0.000
143	A	146	ASN	0	-0.053	-0.007	28.548	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	147	SER	0	0.017	0.003	24.980	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	HIS	0	-0.020	-0.006	23.391	0.020	0.020	0.000	0.000	0.000	0.000
146	A	149	ASN	0	0.009	0.006	21.004	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.045	-0.028	17.127	0.028	0.028	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.007	-0.013	17.611	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.054	0.035	12.601	0.044	0.044	0.000	0.000	0.000	0.000
150	A	153	MET	0	0.005	0.003	15.798	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.011	0.013	13.169	0.024	0.024	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.815	-0.905	14.782	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.950	0.951	13.167	0.324	0.324	0.000	0.000	0.000	0.000
154	A	157	GLN	0	-0.019	0.003	16.095	0.037	0.037	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.890	0.941	17.520	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	159	ASN	0	0.002	0.020	11.187	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.111	0.055	12.161	0.053	0.053	0.000	0.000	0.000	0.000
158	A	161	ILE	0	-0.099	-0.034	11.678	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.890	0.929	14.528	0.093	0.093	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.019	-0.015	15.842	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	164	ASN	0	0.006	0.012	18.749	0.024	0.024	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.028	-0.022	19.931	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.892	0.926	24.040	0.114	0.114	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.053	-0.005	23.995	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.928	0.958	27.901	0.140	0.140	0.000	0.000	0.000	0.000
166	A	169	HIS	0	0.000	-0.003	29.366	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	ASN	0	0.040	0.033	33.050	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.004	0.005	35.996	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.913	-0.962	39.370	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.895	-0.911	42.447	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.007	0.002	41.499	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.128	-0.080	40.677	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.006	-0.027	34.652	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.017	0.012	34.642	0.003	0.003	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.037	-0.024	32.548	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.067	0.017	29.561	0.007	0.007	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.822	-0.866	28.271	-0.100	-0.100	0.000	0.000	0.000	0.000
178	A	181	HIS	0	0.003	0.011	23.234	0.013	0.013	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.041	-0.045	23.845	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	183	GLN	0	-0.005	-0.019	16.424	0.005	0.005	0.000	0.000	0.000	0.000
181	A	184	GLN	0	-0.079	-0.037	17.929	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	185	ASN	0	0.005	0.008	13.292	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.013	-0.025	13.490	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	187	PRO	0	0.000	0.014	9.714	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.014	-0.006	11.809	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.030	0.032	11.145	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.911	-0.956	11.965	0.333	0.333	0.000	0.000	0.000	0.000
188	A	191	GLY	0	-0.077	-0.029	8.976	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	192	PRO	0	-0.048	-0.026	6.469	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.037	0.018	4.984	0.233	0.233	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.071	-0.024	2.339	-1.272	-0.553	0.933	-0.473	-1.179	-0.001
192	A	195	LEU	0	-0.008	-0.015	6.045	0.142	0.142	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.056	-0.016	9.162	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.890	-0.940	10.582	-0.396	-0.396	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.042	-0.047	13.663	-0.049	-0.049	0.000	0.000	0.000	0.000
196	A	199	HIS	0	-0.007	0.018	11.038	-0.078	-0.078	0.000	0.000	0.000	0.000
197	A	200	TYR	0	-0.005	0.008	15.999	0.042	0.042	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.029	0.020	12.414	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	202	SER	0	0.005	0.002	16.469	0.070	0.070	0.000	0.000	0.000	0.000
200	A	203	THR	0	-0.028	-0.019	18.817	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	204	GLN	0	-0.035	-0.030	20.382	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.043	0.026	22.320	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	206	ASN	0	-0.021	-0.004	24.706	0.007	0.007	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.002	0.008	27.309	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.015	0.001	29.797	0.004	0.004	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.868	0.936	32.029	0.044	0.044	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.740	-0.864	32.765	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	211	PRO	0	-0.010	-0.005	34.552	0.003	0.003	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.081	-0.043	36.393	0.004	0.004	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.791	-0.851	34.304	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	214	LYS	1	0.924	0.948	37.304	0.011	0.011	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.869	0.919	34.072	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.799	-0.900	36.473	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	217	HIS	0	0.028	0.028	32.432	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	218	MET	0	-0.024	0.011	26.801	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	219	VAL	0	-0.004	0.002	27.961	0.005	0.005	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.013	-0.008	22.821	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	221	LEU	0	0.009	0.010	23.246	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.870	-0.952	18.678	-0.151	-0.151	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.029	-0.011	19.051	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	224	VAL	0	0.031	0.004	14.961	0.005	0.005	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.006	0.006	14.647	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.017	0.029	11.844	0.067	0.067	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.009	-0.016	13.879	0.004	0.004	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.010	-0.012	16.013	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	229	ILE	0	0.023	0.058	13.203	0.040	0.040	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.032	-0.026	16.858	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	231	GLY	0	-0.015	-0.015	15.238	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.032	0.008	16.293	0.018	0.018	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.786	-0.916	18.206	-0.247	-0.247	0.000	0.000	0.000	0.000
231	A	1054	ALA	0	-0.035	-0.018	20.297	0.014	0.014	0.000	0.000	0.000	0.000
232	A	1055	SER	0	0.048	0.020	23.650	0.004	0.004	0.000	0.000	0.000	0.000
233	A	1056	THR	0	-0.014	-0.022	25.859	0.006	0.006	0.000	0.000	0.000	0.000
234	A	1057	LYS	1	0.871	0.952	20.344	0.293	0.293	0.000	0.000	0.000	0.000
235	A	1058	LYS	1	0.990	0.981	24.526	0.105	0.105	0.000	0.000	0.000	0.000
236	A	1059	LEU	0	-0.004	0.015	26.771	0.009	0.009	0.000	0.000	0.000	0.000
237	A	1060	SER	0	0.001	-0.005	26.146	0.004	0.004	0.000	0.000	0.000	0.000
238	A	1061	GLU	-1	-0.828	-0.897	23.839	-0.187	-0.187	0.000	0.000	0.000	0.000
239	A	1062	SER	0	-0.020	-0.005	27.203	0.011	0.011	0.000	0.000	0.000	0.000
240	A	1063	LEU	0	-0.029	-0.020	30.938	0.005	0.005	0.000	0.000	0.000	0.000
241	A	1064	LYS	1	0.847	0.914	23.019	0.198	0.198	0.000	0.000	0.000	0.000
242	A	1065	ARG	1	1.025	1.018	26.964	0.092	0.092	0.000	0.000	0.000	0.000
243	A	1066	ILE	0	-0.027	0.001	31.435	0.006	0.006	0.000	0.000	0.000	0.000
244	A	1067	GLY	0	0.001	0.000	33.675	0.006	0.006	0.000	0.000	0.000	0.000
245	A	1068	ASP	-1	-0.881	-0.943	29.441	-0.109	-0.109	0.000	0.000	0.000	0.000
246	A	1069	GLU	-1	-0.959	-0.981	33.011	-0.060	-0.060	0.000	0.000	0.000	0.000
247	A	1070	LEU	0	-0.046	-0.008	35.627	0.005	0.005	0.000	0.000	0.000	0.000
248	A	1071	ASP	-1	-0.829	-0.901	35.152	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	1072	SER	0	-0.070	-0.053	34.313	0.004	0.004	0.000	0.000	0.000	0.000
250	A	1073	ASN	0	-0.017	-0.018	36.452	0.007	0.007	0.000	0.000	0.000	0.000
251	A	1074	MET	0	0.021	-0.008	39.212	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1075	GLU	-1	-0.976	-0.966	41.584	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	1076	LEU	0	0.038	0.006	42.323	0.001	0.001	0.000	0.000	0.000	0.000
254	A	1077	GLN	0	0.041	0.027	39.952	0.001	0.001	0.000	0.000	0.000	0.000
255	A	1078	ARG	1	0.931	0.975	43.443	0.031	0.031	0.000	0.000	0.000	0.000
256	A	1079	MET	0	-0.057	-0.040	46.212	0.002	0.002	0.000	0.000	0.000	0.000
257	A	1080	ILE	0	-0.012	0.006	44.831	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1081	ALA	0	-0.002	0.008	46.043	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1082	ALA	0	-0.070	-0.028	48.021	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1083	VAL	0	-0.014	-0.012	51.322	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1084	ASP	-1	-0.918	-0.947	53.401	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	1085	THR	0	-0.031	-0.037	51.737	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	1086	ASP	-1	-0.859	-0.912	54.926	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	1087	SER	0	-0.088	-0.046	57.390	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	1088	PRO	0	0.029	0.015	54.418	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1089	ARG	1	0.959	0.962	56.228	0.035	0.035	0.000	0.000	0.000	0.000
267	A	1090	GLU	-1	-0.843	-0.916	57.768	-0.030	-0.030	0.000	0.000	0.000	0.000
268	A	1091	VAL	0	0.030	0.019	54.763	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1092	PHE	0	0.024	0.018	51.285	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1093	PHE	0	-0.004	-0.002	54.946	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1094	ARG	1	0.882	0.925	57.774	0.030	0.030	0.000	0.000	0.000	0.000
272	A	1095	VAL	0	0.058	0.043	52.758	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1096	ALA	0	-0.028	-0.019	54.382	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1097	ALA	0	-0.045	-0.039	55.352	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1098	ASP	-1	-0.957	-0.970	57.110	-0.029	-0.029	0.000	0.000	0.000	0.000
276	A	1099	MET	0	-0.015	-0.002	49.716	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1100	PHE	0	-0.087	-0.046	51.841	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1101	SER	0	0.006	0.008	57.326	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1102	ASP	-1	-0.771	-0.852	56.360	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	1103	GLY	0	-0.013	0.003	58.632	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1104	ASN	0	-0.091	-0.037	55.139	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1105	PHE	0	-0.002	-0.009	53.362	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1106	ASN	0	0.014	-0.006	48.645	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	1107	TRP	0	0.062	0.008	45.329	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	1108	GLY	0	0.035	0.029	44.486	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	1109	ARG	1	0.836	0.891	45.535	0.037	0.037	0.000	0.000	0.000	0.000
287	A	1110	VAL	0	-0.008	0.003	47.709	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1111	VAL	0	0.004	0.002	41.447	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1112	ALA	0	0.002	-0.003	44.275	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1113	LEU	0	0.007	0.005	45.250	0.001	0.001	0.000	0.000	0.000	0.000
291	A	1114	PHE	0	-0.035	-0.024	43.055	0.001	0.001	0.000	0.000	0.000	0.000
292	A	1115	TYR	0	-0.019	-0.016	39.122	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1116	PHE	0	0.023	0.006	43.742	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1117	ALA	0	0.015	-0.012	46.932	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1118	SER	0	-0.084	-0.011	42.592	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1119	LYS	1	0.842	0.884	39.418	0.064	0.064	0.000	0.000	0.000	0.000
297	A	1120	LEU	0	-0.071	-0.003	45.024	0.002	0.002	0.000	0.000	0.000	0.000
298	A	1121	VAL	0	-0.023	-0.018	44.908	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1122	LEU	0	-0.015	0.009	40.667	0.002	0.002	0.000	0.000	0.000	0.000

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