FMO DATABASE

FMODB ID: N184Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2232038.452006
FMO2-HF: Nuclear repulsion	2148338.601024
FMO2-HF: Total energy	-83699.850981
FMO2-MP2: Total energy	-83940.029041

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.
-24.898	-24.066	18.089	-8.973	-9.947	0.031

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 : 0.081 / q_NPA : 0.052

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	-0.880	-0.939	2.446	-3.690	-0.517	1.017	-1.779	-2.410	0.008
4	A	3	THR	0	-0.012	-0.015	1.847	-17.973	-21.438	17.042	-6.789	-6.788	0.022
5	A	4	LEU	0	-0.031	-0.016	3.871	-2.386	-1.536	0.026	-0.339	-0.537	0.001
6	A	5	CYS	0	-0.035	-0.013	6.081	-0.161	-0.161	0.000	0.000	0.000	0.000
7	A	6	GLN	0	0.006	0.000	5.361	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.939	0.959	6.960	-0.447	-0.447	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.016	0.004	9.558	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.025	0.022	11.715	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.065	0.040	12.908	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	11	CYS	0	-0.068	-0.018	13.540	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.008	-0.020	15.392	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.867	-0.925	17.128	0.030	0.030	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.778	0.887	18.371	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.015	-0.014	18.067	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.019	-0.003	21.499	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	17	THR	0	0.001	-0.019	22.853	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	18	HIS	0	-0.068	-0.049	22.957	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	19	TYR	0	-0.024	-0.022	23.964	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.968	-0.983	27.313	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.053	-0.023	28.178	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.918	-0.958	30.676	0.008	0.008	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.026	-0.028	31.018	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	THR	0	0.005	-0.016	32.726	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.847	-0.916	32.487	0.028	0.028	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.045	0.016	31.327	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.864	0.933	27.975	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.832	-0.893	27.162	0.033	0.033	0.000	0.000	0.000	0.000
30	A	29	HIS	0	0.016	0.002	26.264	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.033	-0.005	25.110	0.001	0.001	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.805	-0.872	22.095	0.061	0.061	0.000	0.000	0.000	0.000
33	A	32	TYR	0	0.052	0.026	21.663	0.004	0.004	0.000	0.000	0.000	0.000
34	A	33	TRP	0	0.025	0.008	21.599	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.817	0.904	19.299	-0.072	-0.072	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.070	-0.050	17.086	0.015	0.015	0.000	0.000	0.000	0.000
37	A	36	MET	0	0.052	0.037	16.946	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.907	0.948	16.830	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.055	-0.021	11.124	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.818	-0.918	12.631	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	40	CYS	0	-0.065	-0.031	13.327	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.001	-0.003	11.842	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.023	-0.010	8.442	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	43	TYR	0	0.013	-0.006	9.332	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.095	-0.063	11.794	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.865	0.919	6.233	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.027	0.007	7.825	-0.109	-0.109	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.881	0.949	8.744	0.145	0.145	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.829	-0.898	9.845	0.022	0.022	0.000	0.000	0.000	0.000
50	A	49	MET	0	-0.117	-0.041	4.022	-0.069	0.205	0.004	-0.066	-0.212	0.000
51	A	50	GLY	0	0.012	0.016	8.423	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.038	-0.016	6.296	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.955	0.949	11.126	0.172	0.172	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.008	0.009	13.197	0.032	0.032	0.000	0.000	0.000	0.000
55	A	54	ILE	0	0.041	0.013	8.881	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	55	ASN	0	-0.017	-0.013	10.624	0.019	0.019	0.000	0.000	0.000	0.000
57	A	56	HIS	0	-0.001	-0.009	12.923	0.007	0.007	0.000	0.000	0.000	0.000
58	A	57	GLN	0	0.038	0.037	15.407	0.004	0.004	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.011	-0.003	15.483	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	59	VAL	0	-0.006	0.012	12.245	0.009	0.009	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.002	0.003	15.420	0.006	0.006	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.005	-0.013	16.380	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.052	0.019	13.787	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.018	0.005	16.971	0.007	0.007	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.031	0.023	20.064	0.006	0.006	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.034	0.010	15.149	0.010	0.010	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.986	0.994	17.369	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	67	ASN	0	-0.019	-0.003	18.348	0.012	0.012	0.000	0.000	0.000	0.000
69	A	68	LYS	1	0.997	0.996	19.318	0.039	0.039	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.020	0.009	16.784	0.006	0.006	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.036	-0.019	18.798	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	GLN	0	0.068	0.031	21.874	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.036	0.021	20.149	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.096	-0.053	18.619	0.007	0.007	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.851	-0.895	22.383	0.024	0.024	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.032	0.032	25.538	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	GLN	0	-0.022	-0.021	21.225	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.019	-0.011	24.406	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	THR	0	0.020	0.022	26.997	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.020	0.007	27.748	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.802	-0.899	24.893	0.060	0.060	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.023	-0.007	29.419	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	ILE	0	0.020	0.014	32.411	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	TYR	0	-0.008	-0.009	31.805	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.112	-0.051	31.461	0.001	0.001	0.000	0.000	0.000	0.000
86	A	85	SER	0	0.014	-0.002	35.240	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	GLN	0	0.008	-0.002	38.382	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	TYR	0	0.027	0.004	38.781	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.032	-0.002	36.376	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.042	-0.027	36.865	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.832	-0.868	39.467	0.015	0.015	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.948	0.979	38.466	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	92	TRP	0	0.005	-0.007	34.226	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.029	-0.035	34.431	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.043	0.011	28.082	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.044	-0.024	31.203	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.827	-0.876	33.823	0.010	0.010	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.013	0.001	29.481	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	SER	0	0.000	0.002	29.510	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.006	-0.023	25.757	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.899	-0.938	29.365	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.031	0.031	32.402	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.076	-0.058	30.217	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.035	-0.031	29.181	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.009	-0.003	33.455	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.025	0.000	36.946	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	PRO	0	0.021	0.003	39.881	0.000	0.000	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.006	-0.005	34.746	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.005	0.007	32.903	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	CYS	0	-0.006	0.011	33.987	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	ILE	0	0.015	0.014	31.304	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.770	0.886	35.265	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.829	0.909	37.594	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	113	HIS	0	-0.055	-0.048	40.197	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.048	0.028	42.146	0.000	0.000	0.000	0.000	0.000	0.000
116	A	115	TYR	0	-0.053	-0.028	43.308	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	THR	0	0.001	-0.005	46.430	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.036	-0.008	47.898	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.875	-0.926	49.524	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.003	-0.011	52.017	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	GLN	0	-0.007	0.015	53.693	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.011	-0.017	51.953	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.819	-0.907	57.483	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	GLY	0	0.001	0.020	60.759	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.861	-0.911	58.850	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.036	0.009	57.446	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	CYS	0	-0.066	-0.026	55.477	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	ASN	0	-0.067	-0.043	54.291	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.013	-0.011	52.889	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.021	0.022	45.800	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	HIS	0	-0.058	-0.049	47.038	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	TYR	0	-0.058	-0.070	45.237	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.014	-0.010	41.997	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.021	-0.013	44.285	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	TRP	0	0.045	0.000	38.723	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.017	-0.008	44.640	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	HIS	0	0.005	0.045	42.552	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	ILE	0	-0.003	0.008	40.433	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.046	-0.074	37.516	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	ILE	0	0.019	0.026	37.534	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	CYS	0	-0.057	-0.028	34.143	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.851	-0.911	35.755	0.021	0.021	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.852	-0.931	34.064	0.032	0.032	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.104	-0.052	33.231	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.039	-0.012	35.110	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.005	-0.032	36.417	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	THR	0	-0.018	0.003	39.135	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	VAL	0	-0.040	-0.010	41.778	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	VAL	0	-0.029	-0.017	43.218	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.881	-0.928	45.053	0.008	0.008	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.000	-0.001	46.499	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.094	-0.050	47.218	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.040	0.011	50.134	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.784	-0.883	52.735	0.006	0.006	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.024	0.008	55.186	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	TYR	0	0.006	-0.005	54.746	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.033	0.001	51.005	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.009	0.015	46.358	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	TYR	0	-0.009	-0.024	47.550	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.061	0.041	42.338	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	VAL	0	-0.027	-0.027	47.632	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	HIS	0	0.005	-0.013	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.920	-0.955	45.890	0.019	0.019	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.046	-0.014	48.748	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.026	-0.011	47.114	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.851	0.937	48.909	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	166	THR	0	0.001	-0.004	44.001	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	TYR	0	-0.072	-0.055	46.845	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	PHE	0	-0.055	-0.026	42.717	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.006	0.002	43.851	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	GLN	0	0.011	0.007	46.555	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	PHE	0	0.016	0.010	49.485	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	LYS	1	0.771	0.866	50.555	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.840	-0.911	48.271	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.747	-0.844	47.864	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.009	0.014	50.423	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.854	-0.921	52.538	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.803	0.914	45.545	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	TYR	0	-0.031	-0.028	47.385	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.016	0.001	53.465	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.785	0.885	57.017	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	ASN	0	-0.067	-0.041	59.898	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.850	0.910	56.406	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.014	0.001	59.490	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	TRP	0	-0.026	-0.008	56.080	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-0.882	-0.924	58.537	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.023	-0.011	53.886	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	HIS	0	0.004	-0.012	55.412	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.020	-0.003	53.362	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.029	0.012	53.611	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.044	-0.016	55.464	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	GLN	0	-0.047	-0.023	58.532	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.010	0.013	58.500	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.031	-0.004	56.635	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.038	0.016	59.817	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	CYS	0	-0.012	-0.015	62.174	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	PRO	0	-0.023	0.009	61.499	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.018	-0.016	64.381	0.000	0.000	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.012	-0.014	66.441	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	VAL	0	0.029	0.019	65.975	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.008	0.004	68.302	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)