FMO DATABASE

FMODB ID: 827LY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2227216.450919
FMO2-HF: Nuclear repulsion	2143516.953561
FMO2-HF: Total energy	-83699.497358
FMO2-MP2: Total energy	-83939.753083

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.
-15.134	-9.521	8.64	-5.96	-8.294	0.014

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 : 0.058 / q_NPA : 0.032

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	-0.861	-0.930	2.671	-0.963	2.389	1.429	-1.962	-2.819	0.012
4	A	3	THR	0	-0.022	-0.008	2.098	-15.269	-13.981	7.194	-3.685	-4.798	0.001
5	A	4	LEU	0	-0.029	-0.018	3.687	-0.128	0.580	0.014	-0.255	-0.466	0.001
6	A	5	CYS	0	-0.033	-0.009	5.929	0.314	0.314	0.000	0.000	0.000	0.000
7	A	6	GLN	0	0.015	0.011	6.251	-0.465	-0.465	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.925	0.957	7.506	1.292	1.292	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.001	0.003	9.669	0.082	0.082	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.016	0.007	11.595	0.045	0.045	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.050	0.046	12.808	0.022	0.022	0.000	0.000	0.000	0.000
12	A	11	CYS	0	-0.065	-0.027	13.655	0.023	0.023	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.020	-0.026	15.520	0.055	0.055	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.871	-0.917	17.338	-0.120	-0.120	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.770	0.879	18.657	0.246	0.246	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.026	-0.017	18.323	0.016	0.016	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.007	0.006	21.603	0.015	0.015	0.000	0.000	0.000	0.000
18	A	17	THR	0	0.010	-0.010	22.855	0.016	0.016	0.000	0.000	0.000	0.000
19	A	18	HIS	0	-0.064	-0.051	23.240	0.020	0.020	0.000	0.000	0.000	0.000
20	A	19	TYR	0	-0.041	-0.026	24.084	0.001	0.001	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.965	-0.979	27.536	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.069	-0.035	28.404	0.013	0.013	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.965	-0.962	30.782	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.024	-0.033	31.395	0.008	0.008	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.016	-0.031	33.102	0.001	0.001	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.873	-0.923	32.883	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.064	0.029	31.757	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.883	0.938	28.004	0.127	0.127	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.844	-0.906	27.698	-0.139	-0.139	0.000	0.000	0.000	0.000
30	A	29	HIS	0	0.009	-0.003	26.772	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.034	-0.004	25.355	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.813	-0.881	22.541	-0.254	-0.254	0.000	0.000	0.000	0.000
33	A	32	TYR	0	0.052	0.035	22.024	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	33	TRP	0	0.032	0.004	21.962	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.926	0.972	19.139	0.247	0.247	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.076	-0.056	16.916	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	36	MET	0	0.046	0.039	17.275	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.911	0.952	17.371	0.263	0.263	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.077	-0.035	11.318	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.797	-0.914	13.044	-0.448	-0.448	0.000	0.000	0.000	0.000
41	A	40	CYS	0	-0.061	-0.028	13.554	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.003	-0.003	12.023	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.020	-0.009	8.537	-0.157	-0.157	0.000	0.000	0.000	0.000
44	A	43	TYR	0	0.022	0.007	9.402	-0.133	-0.133	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.067	-0.030	11.857	0.061	0.061	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.896	0.937	6.028	0.771	0.771	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.030	0.006	7.622	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.889	0.941	8.584	0.383	0.383	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.881	-0.941	9.661	-0.392	-0.392	0.000	0.000	0.000	0.000
50	A	49	MET	0	-0.123	-0.045	3.770	-0.034	0.231	0.003	-0.058	-0.211	0.000
51	A	50	GLY	0	0.004	0.014	8.276	0.115	0.115	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.029	-0.010	5.842	0.049	0.049	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.945	0.945	10.596	0.042	0.042	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.007	0.004	12.697	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	54	ILE	0	0.044	0.013	8.695	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	55	ASN	0	0.003	-0.002	10.673	0.101	0.101	0.000	0.000	0.000	0.000
57	A	56	HIS	0	-0.017	-0.016	13.020	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	57	GLN	0	0.041	0.045	15.198	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.013	-0.007	15.409	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.008	0.024	11.997	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	60	PRO	0	-0.005	0.005	15.261	0.039	0.039	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.010	-0.017	16.192	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.073	0.027	13.512	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.003	0.002	17.008	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.016	0.014	20.017	0.002	0.002	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.038	0.010	15.431	0.013	0.013	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.978	0.991	17.682	0.196	0.196	0.000	0.000	0.000	0.000
68	A	67	ASN	0	-0.011	0.001	18.665	0.011	0.011	0.000	0.000	0.000	0.000
69	A	68	LYS	1	1.006	1.004	19.710	0.221	0.221	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.023	0.005	17.339	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.038	-0.024	19.354	0.005	0.005	0.000	0.000	0.000	0.000
72	A	71	GLN	0	0.048	0.025	22.348	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.047	0.028	20.673	0.009	0.009	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.088	-0.050	18.973	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.844	-0.887	22.830	-0.127	-0.127	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.028	0.024	26.034	0.010	0.010	0.000	0.000	0.000	0.000
77	A	76	GLN	0	-0.047	-0.036	21.825	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.027	-0.014	24.960	0.007	0.007	0.000	0.000	0.000	0.000
79	A	78	THR	0	0.027	0.016	27.560	0.013	0.013	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.018	-0.002	28.436	0.009	0.009	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.877	-0.938	25.573	-0.184	-0.184	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.022	0.006	30.271	0.007	0.007	0.000	0.000	0.000	0.000
83	A	82	ILE	0	0.027	0.017	33.300	0.007	0.007	0.000	0.000	0.000	0.000
84	A	83	TYR	0	-0.001	-0.002	32.282	0.004	0.004	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.104	-0.054	31.987	0.007	0.007	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.008	-0.013	35.821	0.007	0.007	0.000	0.000	0.000	0.000
87	A	86	GLN	0	0.001	-0.008	38.929	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	TYR	0	0.011	-0.008	39.479	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.018	0.016	36.485	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.020	-0.017	37.269	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.851	-0.890	39.818	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.953	0.983	38.800	0.063	0.063	0.000	0.000	0.000	0.000
93	A	92	TRP	0	-0.012	-0.011	34.718	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.021	-0.038	34.819	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.083	0.029	28.189	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.027	-0.018	31.715	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.811	-0.870	34.153	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.038	-0.007	29.847	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	SER	0	0.014	0.006	29.763	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.004	-0.021	26.213	0.002	0.002	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.916	-0.946	29.748	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.041	0.029	32.696	0.006	0.006	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.079	-0.058	30.489	0.005	0.005	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.032	-0.035	29.545	0.002	0.002	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.033	-0.006	33.907	0.006	0.006	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.044	-0.009	37.415	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	PRO	0	0.021	-0.003	40.173	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.009	-0.005	34.620	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.021	0.014	33.216	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	CYS	0	0.005	0.022	34.289	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	ILE	0	0.014	0.008	31.708	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.781	0.900	35.650	0.089	0.089	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.824	0.904	38.288	0.075	0.075	0.000	0.000	0.000	0.000
114	A	113	HIS	0	-0.062	-0.045	40.774	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.054	0.029	42.710	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	TYR	0	-0.045	-0.020	43.815	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	THR	0	0.002	-0.005	46.846	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.033	-0.004	48.298	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.878	-0.929	50.007	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.009	-0.011	52.253	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	GLN	0	0.024	0.023	53.985	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.009	-0.020	51.931	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.861	-0.932	57.478	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	123	GLY	0	0.002	0.022	60.926	0.001	0.001	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.911	-0.944	58.777	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.008	-0.011	57.168	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	CYS	0	-0.053	-0.017	55.430	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ASN	0	-0.063	-0.024	54.089	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.026	-0.005	52.752	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.047	0.008	45.787	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	HIS	0	-0.045	-0.037	47.296	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	TYR	0	-0.061	-0.074	45.564	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.004	-0.002	42.052	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.022	-0.007	44.612	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	134	TRP	0	0.040	-0.007	38.910	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.025	-0.012	44.882	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	HIS	0	0.005	0.054	43.025	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	ILE	0	0.000	0.006	40.787	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.050	-0.061	37.891	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	ILE	0	0.014	0.009	38.187	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	140	CYS	0	-0.063	-0.029	34.602	0.002	0.002	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.818	-0.888	36.471	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.928	-0.961	34.368	-0.079	-0.079	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.066	-0.040	34.251	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.027	-0.006	35.622	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.019	-0.022	36.866	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	146	THR	0	-0.012	0.006	39.543	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	VAL	0	-0.040	-0.004	42.148	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	148	VAL	0	-0.018	-0.009	43.755	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.885	-0.934	45.511	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	150	GLY	0	-0.010	-0.002	47.095	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.115	-0.070	47.709	0.003	0.003	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.040	0.010	50.648	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.798	-0.894	53.060	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.009	0.001	55.257	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	TYR	0	-0.009	-0.016	54.822	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.058	0.021	51.161	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.038	-0.003	46.682	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	TYR	0	0.009	-0.014	47.966	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.070	0.044	42.711	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	VAL	0	-0.023	-0.025	48.045	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	HIS	0	-0.005	-0.018	42.987	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.910	-0.953	46.209	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.049	-0.022	49.132	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.027	-0.007	47.889	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.842	0.933	49.246	0.038	0.038	0.000	0.000	0.000	0.000
167	A	166	THR	0	0.005	0.000	44.388	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	TYR	0	-0.050	-0.035	47.505	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	PHE	0	-0.039	-0.023	42.982	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.005	0.005	44.187	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	170	GLN	0	0.021	0.015	46.802	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	PHE	0	0.018	0.008	49.706	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	LYS	1	0.795	0.878	50.968	0.040	0.040	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.859	-0.917	48.211	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.770	-0.863	47.897	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.020	0.003	50.479	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.827	-0.906	52.517	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.804	0.920	45.542	0.046	0.046	0.000	0.000	0.000	0.000
179	A	178	TYR	0	-0.010	-0.026	47.334	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.009	0.009	53.412	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.871	0.935	57.006	0.024	0.024	0.000	0.000	0.000	0.000
182	A	181	ASN	0	-0.060	-0.048	59.611	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.842	0.910	56.363	0.031	0.031	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.019	0.007	59.723	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	TRP	0	-0.027	-0.014	56.362	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-0.928	-0.958	58.584	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.030	-0.010	54.246	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	HIS	0	0.035	0.013	55.479	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.026	0.006	53.461	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.031	0.019	54.037	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.036	-0.013	55.728	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	GLN	0	-0.046	-0.033	58.794	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.021	0.020	58.901	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.038	-0.009	56.882	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.030	0.009	60.314	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	CYS	0	-0.010	-0.009	62.311	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	PRO	0	-0.005	0.009	61.801	0.001	0.001	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.019	-0.009	64.239	0.000	0.000	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.027	-0.023	66.613	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	VAL	0	0.012	0.009	66.463	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.001	0.006	68.480	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:0:SER)