FMO DATABASE

FMODB ID: JL5L9

Calculation Name: 2FP3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FP3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XYF4

Base Structure: X-ray

Registration Date: 2023-09-20

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3484160.005742
FMO2-HF: Nuclear repulsion	3381752.285307
FMO2-HF: Total energy	-102407.720435
FMO2-MP2: Total energy	-102701.287055

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:157:ALA)

Summations of interaction energy for fragment #1(A:157:ALA)

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.
-0.937	0.975	0.394	-0.767	-1.539	0.001

Interaction energy analysis for fragmet #1(A:157:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.003

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	159	THR	0	0.000	-0.002	3.795	-0.954	0.278	-0.012	-0.482	-0.738	0.001
4	A	160	PRO	0	-0.038	-0.007	6.056	0.289	0.289	0.000	0.000	0.000	0.000
5	A	161	TYR	0	-0.011	-0.013	9.588	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	162	VAL	0	-0.020	-0.008	11.948	0.071	0.071	0.000	0.000	0.000	0.000
7	A	163	GLY	0	0.029	0.009	14.276	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	164	VAL	0	-0.020	-0.005	17.512	0.018	0.018	0.000	0.000	0.000	0.000
9	A	165	VAL	0	-0.034	-0.020	19.304	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	166	ASP	-1	-0.947	-0.946	22.253	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	167	GLY	0	0.039	-0.006	25.619	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	168	PRO	0	-0.067	-0.040	27.537	0.002	0.002	0.000	0.000	0.000	0.000
13	A	169	GLU	-1	-0.907	-0.937	29.166	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	170	VAL	0	-0.020	-0.002	26.832	0.004	0.004	0.000	0.000	0.000	0.000
15	A	171	LYS	1	0.854	0.935	30.144	0.007	0.007	0.000	0.000	0.000	0.000
16	A	172	LYS	1	0.834	0.914	27.840	0.031	0.031	0.000	0.000	0.000	0.000
17	A	173	SER	0	-0.020	-0.025	31.271	0.001	0.001	0.000	0.000	0.000	0.000
18	A	174	LYS	1	0.906	0.950	33.146	0.001	0.001	0.000	0.000	0.000	0.000
19	A	175	LYS	1	0.905	0.958	34.360	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	176	ILE	0	-0.029	-0.003	30.004	0.000	0.000	0.000	0.000	0.000	0.000
21	A	177	HIS	0	-0.006	-0.019	33.087	0.002	0.002	0.000	0.000	0.000	0.000
22	A	178	GLY	0	0.042	0.005	33.754	0.005	0.005	0.000	0.000	0.000	0.000
23	A	179	GLY	0	0.009	0.027	36.150	0.001	0.001	0.000	0.000	0.000	0.000
24	A	180	ASP	-1	-0.941	-0.965	38.410	0.025	0.025	0.000	0.000	0.000	0.000
25	A	181	SER	0	-0.060	-0.053	40.797	0.000	0.000	0.000	0.000	0.000	0.000
26	A	182	ALA	0	-0.041	-0.012	41.163	0.000	0.000	0.000	0.000	0.000	0.000
27	A	183	ILE	0	0.060	0.027	41.174	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	184	LEU	0	-0.016	0.010	36.956	0.003	0.003	0.000	0.000	0.000	0.000
29	A	185	GLY	0	0.002	0.004	35.513	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	186	THR	0	-0.008	-0.015	31.768	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	187	TYR	0	-0.073	-0.065	27.347	0.004	0.004	0.000	0.000	0.000	0.000
32	A	188	LYS	1	0.880	0.922	24.291	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	189	MET	0	-0.013	0.011	23.494	0.013	0.013	0.000	0.000	0.000	0.000
34	A	190	GLN	0	0.017	-0.010	26.245	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	191	SER	0	-0.054	-0.040	22.109	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	192	ARG	1	0.971	0.970	23.315	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	193	PHE	0	-0.006	-0.002	18.051	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	194	ASN	0	-0.004	0.010	16.483	0.020	0.020	0.000	0.000	0.000	0.000
39	A	195	ARG	1	0.833	0.918	18.751	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	196	GLY	0	0.065	0.003	18.845	0.006	0.006	0.000	0.000	0.000	0.000
41	A	197	VAL	0	-0.039	0.000	12.890	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	198	LEU	0	0.001	0.006	14.984	0.008	0.008	0.000	0.000	0.000	0.000
43	A	199	LEU	0	-0.027	-0.002	10.361	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	200	MET	0	-0.027	-0.005	13.079	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	201	VAL	0	0.009	-0.001	11.937	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	202	ASN	0	0.019	0.002	14.335	0.033	0.033	0.000	0.000	0.000	0.000
47	A	203	ILE	0	-0.039	-0.001	15.471	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	204	MET	0	-0.033	-0.021	17.448	0.003	0.003	0.000	0.000	0.000	0.000
49	A	205	ASP	-1	-0.859	-0.911	18.816	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	206	TYR	0	-0.010	-0.036	19.858	0.003	0.003	0.000	0.000	0.000	0.000
51	A	207	PRO	0	-0.025	-0.019	22.417	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	208	ASP	-1	-0.790	-0.883	24.604	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	209	GLN	0	-0.068	-0.012	25.062	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	210	ASN	0	-0.045	-0.037	26.891	0.002	0.002	0.000	0.000	0.000	0.000
55	A	211	ARG	1	0.848	0.891	26.322	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	212	ARG	1	0.961	0.984	23.518	0.075	0.075	0.000	0.000	0.000	0.000
57	A	213	ARG	1	0.883	0.932	20.658	0.026	0.026	0.000	0.000	0.000	0.000
58	A	214	ILE	0	-0.016	-0.013	23.925	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	215	GLY	0	0.051	0.033	25.140	0.007	0.007	0.000	0.000	0.000	0.000
60	A	216	ALA	0	-0.002	0.012	21.252	0.001	0.001	0.000	0.000	0.000	0.000
61	A	217	GLU	-1	-0.845	-0.941	20.069	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	218	LYS	1	0.898	0.935	21.066	0.043	0.043	0.000	0.000	0.000	0.000
63	A	219	ASP	-1	-0.762	-0.872	22.178	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	220	SER	0	-0.002	-0.004	17.166	0.012	0.012	0.000	0.000	0.000	0.000
65	A	221	LYS	1	0.956	0.992	19.187	0.123	0.123	0.000	0.000	0.000	0.000
66	A	222	SER	0	-0.001	0.001	21.137	0.003	0.003	0.000	0.000	0.000	0.000
67	A	223	LEU	0	0.046	0.008	19.823	0.006	0.006	0.000	0.000	0.000	0.000
68	A	224	ILE	0	-0.016	-0.006	15.432	0.009	0.009	0.000	0.000	0.000	0.000
69	A	225	HIS	0	0.031	0.017	19.014	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	226	LEU	0	-0.004	-0.004	22.175	0.006	0.006	0.000	0.000	0.000	0.000
71	A	227	PHE	0	0.009	-0.020	19.082	0.012	0.012	0.000	0.000	0.000	0.000
72	A	228	GLN	0	-0.022	-0.010	17.541	0.012	0.012	0.000	0.000	0.000	0.000
73	A	229	GLU	-1	-0.801	-0.893	20.341	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	230	LEU	0	-0.102	-0.038	22.274	0.009	0.009	0.000	0.000	0.000	0.000
75	A	231	ASN	0	-0.090	-0.055	20.525	0.021	0.021	0.000	0.000	0.000	0.000
76	A	232	PHE	0	-0.007	-0.002	17.422	0.021	0.021	0.000	0.000	0.000	0.000
77	A	233	THR	0	-0.011	0.003	11.687	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	234	ILE	0	-0.017	-0.022	13.367	0.048	0.048	0.000	0.000	0.000	0.000
79	A	235	PHE	0	0.026	0.013	7.528	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	236	PRO	0	-0.018	0.003	10.119	0.089	0.089	0.000	0.000	0.000	0.000
81	A	237	TYR	0	0.013	-0.006	5.525	-0.173	-0.173	0.000	0.000	0.000	0.000
82	A	238	GLY	0	0.042	0.025	10.797	0.043	0.043	0.000	0.000	0.000	0.000
83	A	239	ASN	0	-0.041	-0.038	13.235	0.052	0.052	0.000	0.000	0.000	0.000
84	A	240	VAL	0	-0.002	0.002	9.933	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	241	ASN	0	0.048	0.021	12.729	0.033	0.033	0.000	0.000	0.000	0.000
86	A	242	GLN	0	0.087	0.050	13.768	0.019	0.019	0.000	0.000	0.000	0.000
87	A	243	ASP	-1	-0.839	-0.930	12.004	0.287	0.287	0.000	0.000	0.000	0.000
88	A	244	GLN	0	0.006	-0.003	8.998	0.059	0.059	0.000	0.000	0.000	0.000
89	A	245	PHE	0	0.015	0.008	9.449	0.104	0.104	0.000	0.000	0.000	0.000
90	A	246	PHE	0	0.062	0.013	11.087	0.053	0.053	0.000	0.000	0.000	0.000
91	A	247	LYS	1	0.830	0.939	6.816	-0.324	-0.324	0.000	0.000	0.000	0.000
92	A	248	LEU	0	-0.007	-0.007	5.210	0.268	0.268	0.000	0.000	0.000	0.000
93	A	249	LEU	0	0.034	0.028	7.543	0.156	0.156	0.000	0.000	0.000	0.000
94	A	250	THR	0	-0.005	0.005	10.039	0.002	0.002	0.000	0.000	0.000	0.000
95	A	251	MET	0	-0.008	0.005	3.172	0.308	0.988	0.406	-0.285	-0.801	0.000
96	A	252	VAL	0	0.032	0.010	7.457	0.134	0.134	0.000	0.000	0.000	0.000
97	A	253	THR	0	-0.042	-0.022	9.175	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	254	SER	0	0.004	0.003	10.403	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	255	SER	0	-0.058	-0.035	8.720	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	256	SER	0	0.046	0.009	9.646	-0.150	-0.150	0.000	0.000	0.000	0.000
101	A	257	TYR	0	0.029	-0.005	6.640	-0.174	-0.174	0.000	0.000	0.000	0.000
102	A	258	VAL	0	0.035	0.009	12.017	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	259	GLN	0	-0.027	-0.008	13.894	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	260	ASN	0	-0.063	-0.033	15.118	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	261	THR	0	-0.031	0.020	16.094	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	262	GLU	-1	-0.734	-0.828	18.009	0.087	0.087	0.000	0.000	0.000	0.000
107	A	263	CYS	0	-0.021	-0.014	20.092	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	264	PHE	0	-0.007	0.009	13.605	0.015	0.015	0.000	0.000	0.000	0.000
109	A	265	VAL	0	0.027	0.015	17.759	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	266	MET	0	0.002	0.016	15.150	0.021	0.021	0.000	0.000	0.000	0.000
111	A	267	VAL	0	-0.008	-0.011	16.848	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	268	LEU	0	-0.026	-0.002	16.116	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	269	MET	0	-0.062	-0.040	18.137	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	270	THR	0	0.003	-0.009	19.362	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	271	HIS	0	0.009	0.015	21.382	0.003	0.003	0.000	0.000	0.000	0.000
116	A	272	GLY	0	0.058	0.024	23.973	0.008	0.008	0.000	0.000	0.000	0.000
117	A	273	ASN	0	-0.054	-0.031	26.373	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	274	SER	0	0.044	0.015	28.903	0.005	0.005	0.000	0.000	0.000	0.000
119	A	275	VAL	0	0.009	0.013	30.049	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	276	GLU	-1	-0.886	-0.949	32.378	0.042	0.042	0.000	0.000	0.000	0.000
121	A	277	GLY	0	-0.005	0.010	35.055	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	278	LYS	1	0.841	0.924	29.500	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	279	GLU	-1	-0.820	-0.901	27.049	0.049	0.049	0.000	0.000	0.000	0.000
124	A	280	LYS	1	0.811	0.885	25.233	-0.059	-0.059	0.000	0.000	0.000	0.000
125	A	281	VAL	0	0.006	-0.003	20.262	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	282	GLU	-1	-0.788	-0.862	21.833	0.023	0.023	0.000	0.000	0.000	0.000
127	A	283	PHE	0	-0.021	0.001	15.879	0.005	0.005	0.000	0.000	0.000	0.000
128	A	284	ARG	1	1.017	1.007	14.186	0.061	0.061	0.000	0.000	0.000	0.000
129	A	285	ASP	-1	-0.881	-0.936	17.831	0.044	0.044	0.000	0.000	0.000	0.000
130	A	286	GLY	0	0.013	0.003	19.397	0.002	0.002	0.000	0.000	0.000	0.000
131	A	287	SER	0	-0.090	-0.044	19.091	0.008	0.008	0.000	0.000	0.000	0.000
132	A	288	VAL	0	0.029	-0.004	21.658	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	289	VAL	0	-0.046	-0.023	18.880	0.011	0.011	0.000	0.000	0.000	0.000
134	A	290	ASP	-1	-0.799	-0.884	22.314	0.076	0.076	0.000	0.000	0.000	0.000
135	A	291	MET	0	0.028	0.012	22.498	0.017	0.017	0.000	0.000	0.000	0.000
136	A	292	GLN	0	-0.003	-0.009	22.853	0.006	0.006	0.000	0.000	0.000	0.000
137	A	293	LYS	1	0.866	0.952	20.077	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	294	ILE	0	0.031	0.004	17.432	0.021	0.021	0.000	0.000	0.000	0.000
139	A	295	LYS	1	0.920	0.967	19.269	-0.071	-0.071	0.000	0.000	0.000	0.000
140	A	296	ASP	-1	-0.804	-0.918	21.480	0.160	0.160	0.000	0.000	0.000	0.000
141	A	297	HIS	0	-0.084	-0.053	14.053	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	298	PHE	0	0.020	-0.023	16.220	0.035	0.035	0.000	0.000	0.000	0.000
143	A	299	GLN	0	0.025	0.034	19.962	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	300	THR	0	0.030	-0.010	21.247	0.024	0.024	0.000	0.000	0.000	0.000
145	A	301	ALA	0	-0.015	-0.004	21.869	0.015	0.015	0.000	0.000	0.000	0.000
146	A	302	LYS	1	0.890	0.959	17.554	-0.219	-0.219	0.000	0.000	0.000	0.000
147	A	303	CYS	0	-0.045	0.003	16.923	0.065	0.065	0.000	0.000	0.000	0.000
148	A	304	PRO	0	0.070	0.034	17.576	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	305	TYR	0	-0.019	-0.015	13.526	-0.083	-0.083	0.000	0.000	0.000	0.000
150	A	306	LEU	0	0.004	-0.005	16.635	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	307	VAL	0	0.003	0.009	20.290	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	308	ASN	0	-0.085	-0.037	23.706	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	309	LYS	1	0.819	0.934	18.841	-0.255	-0.255	0.000	0.000	0.000	0.000
154	A	310	PRO	0	-0.007	0.007	23.787	0.003	0.003	0.000	0.000	0.000	0.000
155	A	311	LYS	1	0.821	0.921	20.191	-0.157	-0.157	0.000	0.000	0.000	0.000
156	A	312	VAL	0	0.009	-0.003	21.362	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	313	LEU	0	0.000	0.006	18.918	0.006	0.006	0.000	0.000	0.000	0.000
158	A	314	MET	0	-0.032	-0.020	20.810	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	315	PHE	0	0.062	0.024	19.825	0.004	0.004	0.000	0.000	0.000	0.000
160	A	316	PRO	0	-0.044	-0.032	22.400	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	317	PHE	0	-0.002	0.008	23.293	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	318	ALA	0	-0.022	0.004	25.508	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	358	SER	0	0.004	-0.010	38.313	0.000	0.000	0.000	0.000	0.000	0.000
164	A	359	THR	0	0.014	-0.002	35.144	0.001	0.001	0.000	0.000	0.000	0.000
165	A	360	ASN	0	-0.042	-0.008	33.295	0.003	0.003	0.000	0.000	0.000	0.000
166	A	361	VAL	0	0.013	-0.001	26.684	0.002	0.002	0.000	0.000	0.000	0.000
167	A	362	PRO	0	-0.018	-0.013	27.509	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	363	SER	0	0.048	0.037	28.285	0.000	0.000	0.000	0.000	0.000	0.000
169	A	364	LEU	0	-0.069	-0.023	23.522	0.008	0.008	0.000	0.000	0.000	0.000
170	A	365	ALA	0	0.057	0.023	26.045	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	366	ASP	-1	-0.810	-0.877	25.884	0.124	0.124	0.000	0.000	0.000	0.000
172	A	367	THR	0	-0.017	-0.030	23.580	0.015	0.015	0.000	0.000	0.000	0.000
173	A	368	LEU	0	0.003	0.018	25.177	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	369	VAL	0	-0.024	-0.008	24.449	0.010	0.010	0.000	0.000	0.000	0.000
175	A	370	CYS	0	-0.037	-0.004	25.322	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	371	TYR	0	0.014	-0.030	25.929	0.005	0.005	0.000	0.000	0.000	0.000
177	A	372	ALA	0	-0.003	-0.005	28.337	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	373	ASN	0	-0.024	-0.014	30.176	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	374	THR	0	0.028	-0.006	32.897	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	375	PRO	0	0.018	0.060	33.321	0.000	0.000	0.000	0.000	0.000	0.000
181	A	376	GLY	0	0.012	-0.017	34.294	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	377	TYR	0	0.033	0.000	31.612	0.002	0.002	0.000	0.000	0.000	0.000
183	A	378	VAL	0	0.047	0.052	32.253	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	379	THR	0	-0.024	-0.049	33.783	0.003	0.003	0.000	0.000	0.000	0.000
185	A	380	HIS	0	-0.064	-0.040	34.441	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	381	ARG	1	0.826	0.914	35.797	0.025	0.025	0.000	0.000	0.000	0.000
187	A	382	ASP	-1	-0.820	-0.904	33.345	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	383	LEU	0	0.005	0.014	29.129	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	384	ASP	-1	-0.752	-0.892	28.487	0.000	0.000	0.000	0.000	0.000	0.000
190	A	385	THR	0	-0.094	-0.054	30.570	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	386	GLY	0	0.131	0.056	27.249	0.001	0.001	0.000	0.000	0.000	0.000
192	A	387	SER	0	-0.026	-0.031	25.708	0.001	0.001	0.000	0.000	0.000	0.000
193	A	388	TRP	0	-0.057	-0.027	27.444	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	389	TYR	0	0.029	0.005	26.912	0.000	0.000	0.000	0.000	0.000	0.000
195	A	390	ILE	0	0.001	-0.005	23.296	0.002	0.002	0.000	0.000	0.000	0.000
196	A	391	GLN	0	-0.019	-0.005	25.775	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	392	LYS	1	0.912	0.953	28.673	0.007	0.007	0.000	0.000	0.000	0.000
198	A	393	PHE	0	0.028	0.014	24.399	0.002	0.002	0.000	0.000	0.000	0.000
199	A	394	CYS	0	-0.032	-0.022	25.323	0.000	0.000	0.000	0.000	0.000	0.000
200	A	395	GLN	0	0.007	0.016	27.750	0.002	0.002	0.000	0.000	0.000	0.000
201	A	396	VAL	0	0.002	-0.001	31.306	0.000	0.000	0.000	0.000	0.000	0.000
202	A	397	MET	0	-0.036	-0.006	25.444	0.004	0.004	0.000	0.000	0.000	0.000
203	A	398	ALA	0	-0.004	-0.001	29.403	0.001	0.001	0.000	0.000	0.000	0.000
204	A	399	ASP	-1	-0.860	-0.932	30.450	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	400	HIS	0	-0.003	-0.014	33.092	0.002	0.002	0.000	0.000	0.000	0.000
206	A	401	ALA	0	0.021	0.028	28.984	0.004	0.004	0.000	0.000	0.000	0.000
207	A	402	HIS	0	-0.118	-0.056	31.076	0.003	0.003	0.000	0.000	0.000	0.000
208	A	403	ASP	-1	-0.813	-0.918	32.844	0.012	0.012	0.000	0.000	0.000	0.000
209	A	404	THR	0	-0.044	-0.014	33.843	0.002	0.002	0.000	0.000	0.000	0.000
210	A	405	ASP	-1	-0.822	-0.901	32.270	0.038	0.038	0.000	0.000	0.000	0.000
211	A	406	LEU	0	0.029	0.000	26.337	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	407	GLU	-1	-0.783	-0.874	30.423	0.051	0.051	0.000	0.000	0.000	0.000
213	A	408	ASP	-1	-0.855	-0.896	32.762	0.029	0.029	0.000	0.000	0.000	0.000
214	A	409	ILE	0	0.026	0.021	30.113	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	410	LEU	0	-0.020	0.000	27.948	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	411	LYS	1	0.867	0.921	32.052	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	412	LYS	1	0.856	0.900	35.589	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	413	THR	0	-0.030	-0.025	30.335	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	414	SER	0	-0.067	-0.051	33.652	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	415	GLU	-1	-0.842	-0.890	35.160	0.007	0.007	0.000	0.000	0.000	0.000
221	A	416	ALA	0	-0.012	-0.015	35.760	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	417	VAL	0	-0.076	-0.032	32.804	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	418	GLY	0	0.033	0.022	35.711	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	419	ASN	0	-0.025	-0.020	38.675	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	420	LYN	0	-0.027	-0.027	36.358	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	421	ARG	1	0.932	0.976	38.592	0.013	0.013	0.000	0.000	0.000	0.000
227	A	422	THR	0	-0.029	-0.028	38.058	0.000	0.000	0.000	0.000	0.000	0.000
228	A	423	LYS	1	0.959	1.008	33.742	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	424	LYS	1	0.921	0.990	39.361	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	425	GLY	0	0.032	0.018	42.086	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	426	SER	0	0.005	-0.001	41.308	0.000	0.000	0.000	0.000	0.000	0.000
232	A	427	MET	0	-0.050	-0.027	43.201	0.001	0.001	0.000	0.000	0.000	0.000
233	A	428	GLN	0	-0.007	-0.009	38.884	0.002	0.002	0.000	0.000	0.000	0.000
234	A	429	THR	0	0.034	0.016	35.014	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	430	GLY	0	-0.002	0.012	32.660	0.002	0.002	0.000	0.000	0.000	0.000
236	A	431	ALA	0	0.009	0.013	31.818	0.000	0.000	0.000	0.000	0.000	0.000
237	A	432	TYR	0	-0.065	-0.071	29.402	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	433	ASP	-1	-0.799	-0.855	29.457	0.066	0.066	0.000	0.000	0.000	0.000
239	A	434	ASN	0	-0.031	-0.041	29.516	0.010	0.010	0.000	0.000	0.000	0.000
240	A	435	LEU	0	0.002	-0.002	26.901	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	436	GLY	0	0.051	0.015	29.343	0.008	0.008	0.000	0.000	0.000	0.000
242	A	437	PHE	0	-0.054	-0.018	26.377	0.006	0.006	0.000	0.000	0.000	0.000
243	A	438	ASN	0	0.006	-0.015	30.419	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	439	LYS	1	0.878	0.966	29.516	-0.099	-0.099	0.000	0.000	0.000	0.000
245	A	440	LYS	1	0.917	0.954	31.989	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	441	LEU	0	0.013	-0.007	25.414	0.005	0.005	0.000	0.000	0.000	0.000
247	A	442	TYR	0	0.032	0.015	29.935	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	443	PHE	0	0.069	0.008	24.078	0.005	0.005	0.000	0.000	0.000	0.000
249	A	444	ASN	0	-0.022	0.005	26.886	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	445	PRO	0	0.058	0.035	26.718	0.000	0.000	0.000	0.000	0.000	0.000
251	A	446	GLY	0	0.064	0.028	26.531	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	447	PHE	0	-0.013	0.011	28.080	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	448	PHE	0	0.035	0.010	26.589	0.007	0.007	0.000	0.000	0.000	0.000
254	A	449	ASN	0	-0.016	0.005	28.610	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:157:ALA)