FMO DATABASE

FMODB ID: GNR11

Calculation Name: 2NNU-A-Xray372

Preferred Name: Bromodomain-containing protein 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2NNU

Chain ID: A

ChEMBL ID: CHEMBL1163125

UniProt ID: O60885

Base Structure: X-ray

Registration Date: 2023-03-13

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2226516.994537
FMO2-HF: Nuclear repulsion	2142818.629076
FMO2-HF: Total energy	-83698.365461
FMO2-MP2: Total energy	-83938.654263

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-16.211	-9.592	5.328	-4.767	-7.181	0.03

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.035

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	2	GLU	-1	-0.894	-0.950	2.363	-4.446	-1.040	1.480	-2.069	-2.818	0.008
4	A	3	THR	0	-0.002	0.006	2.199	-9.729	-7.430	3.833	-2.410	-3.722	0.021
5	A	4	LEU	0	-0.032	-0.024	3.740	-1.609	-0.922	0.013	-0.240	-0.461	0.001
6	A	5	CYS	0	-0.024	-0.005	5.864	0.020	0.020	0.000	0.000	0.000	0.000
7	A	6	GLN	0	0.015	0.013	6.482	0.093	0.093	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.921	0.955	7.511	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	8	LEU	0	0.005	0.004	9.789	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.033	0.016	11.674	0.009	0.009	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.027	0.033	13.114	0.004	0.004	0.000	0.000	0.000	0.000
12	A	11	CYS	0	-0.081	-0.030	13.689	0.013	0.013	0.000	0.000	0.000	0.000
13	A	12	GLN	0	0.008	-0.012	15.617	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.874	-0.918	17.510	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.798	0.879	18.908	0.016	0.016	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.026	-0.012	18.308	0.006	0.006	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.006	0.003	21.686	0.004	0.004	0.000	0.000	0.000	0.000
18	A	17	THR	0	0.019	0.005	23.356	0.002	0.002	0.000	0.000	0.000	0.000
19	A	18	HIS	0	-0.071	-0.053	23.198	0.002	0.002	0.000	0.000	0.000	0.000
20	A	19	TYR	0	-0.041	0.001	23.953	0.005	0.005	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.968	-0.980	27.677	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.070	-0.036	28.418	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.967	-0.960	30.867	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.038	-0.031	31.369	0.002	0.002	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.020	-0.036	33.175	0.001	0.001	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.867	-0.925	32.780	0.007	0.007	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.063	0.029	31.685	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.879	0.936	28.002	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.845	-0.911	27.782	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	29	HIS	0	0.014	-0.001	26.766	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.018	0.002	25.187	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.832	-0.886	22.621	0.008	0.008	0.000	0.000	0.000	0.000
33	A	32	TYR	0	0.030	-0.002	21.968	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	TRP	0	0.039	0.006	21.757	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.933	0.975	18.817	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.078	-0.054	16.971	0.005	0.005	0.000	0.000	0.000	0.000
37	A	36	MET	0	0.059	0.042	17.006	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.901	0.953	17.052	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.082	-0.042	11.167	0.011	0.011	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.816	-0.924	12.761	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	40	CYS	0	-0.040	-0.012	13.284	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.003	-0.002	11.814	0.003	0.003	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.029	-0.010	8.301	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	43	TYR	0	0.037	0.008	9.220	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.058	-0.021	11.765	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.967	0.980	6.018	-0.792	-0.792	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.019	-0.003	7.595	0.027	0.027	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.888	0.946	8.535	0.075	0.075	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.932	-0.981	10.039	0.390	0.390	0.000	0.000	0.000	0.000
50	A	49	MET	0	-0.130	-0.043	4.228	0.256	0.483	0.002	-0.048	-0.180	0.000
51	A	50	GLY	0	0.006	0.016	8.269	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.031	-0.011	5.541	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.938	0.945	10.576	0.057	0.057	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.002	0.012	12.512	0.025	0.025	0.000	0.000	0.000	0.000
55	A	54	ILE	0	0.029	0.007	8.590	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	55	ASN	0	0.024	0.004	11.101	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	HIS	0	-0.025	-0.023	13.094	0.032	0.032	0.000	0.000	0.000	0.000
58	A	57	GLN	0	0.014	0.025	15.196	0.035	0.035	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.011	-0.004	15.409	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.003	0.019	12.021	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	PRO	0	-0.001	0.004	15.124	0.017	0.017	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.002	-0.012	16.142	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.073	0.026	13.667	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.002	0.000	17.039	0.003	0.003	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.008	0.010	19.934	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.047	0.013	15.216	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.977	0.992	17.576	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	67	ASN	0	-0.001	0.000	18.614	0.008	0.008	0.000	0.000	0.000	0.000
69	A	68	LYS	1	0.997	1.003	19.595	0.017	0.017	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.032	0.010	17.243	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.049	-0.033	19.199	0.006	0.006	0.000	0.000	0.000	0.000
72	A	71	GLN	0	0.048	0.026	22.233	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.043	0.028	20.462	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.083	-0.047	18.865	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.840	-0.884	22.646	0.042	0.042	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.025	0.014	25.845	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	GLN	0	-0.036	-0.027	21.653	0.001	0.001	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.041	-0.024	24.741	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	THR	0	0.026	0.016	27.352	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.013	-0.008	28.139	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.897	-0.947	25.465	0.050	0.050	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.022	-0.001	30.013	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	ILE	0	0.019	0.013	33.072	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	TYR	0	-0.010	-0.001	32.144	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.060	-0.033	32.195	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.015	-0.011	35.651	0.000	0.000	0.000	0.000	0.000	0.000
87	A	86	GLN	0	-0.012	-0.021	38.704	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	TYR	0	0.019	0.001	39.180	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.030	0.009	36.277	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.019	-0.016	37.196	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.858	-0.901	39.784	0.008	0.008	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.947	0.975	38.721	0.003	0.003	0.000	0.000	0.000	0.000
93	A	92	TRP	0	-0.004	-0.012	34.507	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.009	-0.003	34.701	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.097	0.027	27.843	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.001	0.000	31.405	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.829	-0.909	33.831	0.003	0.003	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.041	-0.009	29.420	0.003	0.003	0.000	0.000	0.000	0.000
99	A	98	SER	0	0.004	0.002	29.458	0.002	0.002	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.013	-0.014	26.145	0.002	0.002	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.942	-0.964	29.495	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.029	0.024	32.440	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.076	-0.059	30.442	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.030	-0.035	29.445	0.003	0.003	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.045	-0.013	33.712	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.036	-0.005	37.206	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	PRO	0	0.025	0.002	39.987	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.006	-0.004	34.406	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.025	0.014	33.045	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	CYS	0	0.012	0.031	34.119	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	ILE	0	0.015	0.006	31.505	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.773	0.894	35.398	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.857	0.937	37.999	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	113	HIS	0	-0.057	-0.034	40.475	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.051	0.025	42.416	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	TYR	0	-0.043	-0.023	43.524	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	THR	0	0.015	0.008	46.421	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.038	-0.009	48.026	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.912	-0.955	49.771	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.019	-0.019	51.992	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	GLN	0	0.020	0.023	53.780	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	PHE	0	-0.009	-0.032	51.940	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.958	-1.003	57.302	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	GLY	0	0.015	0.034	60.764	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.917	-0.949	58.762	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	ILE	0	-0.004	-0.021	56.977	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	CYS	0	-0.092	-0.037	55.227	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	ASN	0	-0.016	-0.001	53.895	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.016	-0.008	52.425	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.080	-0.017	45.723	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	HIS	0	0.024	0.007	46.907	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	TYR	0	-0.071	-0.072	45.348	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.008	-0.009	41.818	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	ASN	0	0.016	0.017	44.380	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	TRP	0	0.021	-0.017	38.749	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.009	-0.030	44.618	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	HIS	0	0.004	0.053	42.743	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	ILE	0	0.002	0.009	40.516	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.040	-0.052	37.596	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	ILE	0	0.011	0.003	37.971	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	CYS	0	-0.044	-0.014	34.847	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.843	-0.911	36.316	0.031	0.031	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.947	-0.975	34.323	0.038	0.038	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.040	-0.018	34.096	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.039	-0.013	35.458	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.022	-0.016	36.781	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	THR	0	-0.006	0.008	39.333	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	147	VAL	0	-0.060	-0.009	41.929	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	VAL	0	-0.022	-0.017	43.515	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.937	-0.968	45.270	0.008	0.008	0.000	0.000	0.000	0.000
151	A	150	GLY	0	-0.016	-0.006	46.862	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.058	-0.035	47.479	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.019	0.000	50.437	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.777	-0.879	52.845	0.010	0.010	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.006	0.000	55.063	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	TYR	0	-0.034	-0.023	54.625	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.065	0.021	50.995	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.032	0.003	46.428	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	TYR	0	-0.015	-0.019	47.785	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.070	0.044	42.538	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	VAL	0	-0.046	-0.038	47.856	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	HIS	0	0.027	0.009	42.899	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.906	-0.953	45.511	0.027	0.027	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.051	-0.021	48.984	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.015	-0.001	47.882	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.881	0.951	49.101	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	166	THR	0	0.004	0.005	44.301	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	TYR	0	-0.091	-0.068	47.347	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	PHE	0	-0.032	-0.024	42.787	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.003	0.011	44.031	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	GLN	0	0.023	0.007	46.641	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	171	PHE	0	0.026	0.016	49.628	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	LYS	1	0.944	0.961	51.723	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.888	-0.930	47.741	0.013	0.013	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.835	-0.909	47.632	0.007	0.007	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.035	-0.012	50.344	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-1.001	-0.998	52.265	0.011	0.011	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.883	0.966	44.487	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	178	TYR	0	-0.027	-0.024	46.902	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	SER	0	0.000	0.016	53.283	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.931	0.966	56.876	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	181	ASN	0	0.020	0.024	59.541	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.919	0.949	56.915	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.009	-0.011	59.595	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	TRP	0	-0.017	-0.003	56.111	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-0.953	-0.967	58.401	0.003	0.003	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.018	-0.007	54.092	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	HIS	0	0.042	0.019	55.247	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.018	0.000	53.214	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.026	0.016	53.765	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.034	-0.013	55.445	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	GLN	0	-0.056	-0.035	58.518	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.027	0.022	58.645	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.026	-0.004	56.649	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.036	0.010	60.106	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	CYS	0	-0.012	-0.011	62.138	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	PRO	0	-0.002	0.010	61.631	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.032	-0.020	63.730	0.000	0.000	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.033	-0.020	66.466	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	VAL	0	0.028	0.017	66.264	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.008	0.002	68.357	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)