FMO DATABASE

FMODB ID: 3919L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3487070.339011
FMO2-HF: Nuclear repulsion	3384661.658571
FMO2-HF: Total energy	-102408.68044
FMO2-MP2: Total energy	-102702.152378

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.
-0.332	1.524	0.779	-0.891	-1.745	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 : 0.039 / q_NPA : 0.000

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	0.008	0.006	3.717	-0.657	0.604	-0.005	-0.520	-0.737	0.001
4	A	160	PRO	0	-0.024	-0.014	5.892	0.331	0.331	0.000	0.000	0.000	0.000
5	A	161	TYR	0	-0.027	-0.015	9.551	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	162	VAL	0	-0.031	-0.008	11.441	0.076	0.076	0.000	0.000	0.000	0.000
7	A	163	GLY	0	0.043	0.016	14.007	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	164	VAL	0	-0.017	-0.001	17.249	0.019	0.019	0.000	0.000	0.000	0.000
9	A	165	VAL	0	-0.053	-0.029	19.448	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	166	ASP	-1	-0.922	-0.942	22.181	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	167	GLY	0	0.020	-0.010	25.584	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	168	PRO	0	-0.048	-0.029	27.759	0.002	0.002	0.000	0.000	0.000	0.000
13	A	169	GLU	-1	-0.886	-0.938	29.207	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	170	VAL	0	-0.027	0.005	26.279	0.005	0.005	0.000	0.000	0.000	0.000
15	A	171	LYS	1	0.862	0.940	29.543	0.013	0.013	0.000	0.000	0.000	0.000
16	A	172	LYS	1	0.793	0.879	27.938	0.042	0.042	0.000	0.000	0.000	0.000
17	A	173	SER	0	-0.026	-0.030	31.333	0.001	0.001	0.000	0.000	0.000	0.000
18	A	174	LYS	1	0.883	0.928	33.133	0.007	0.007	0.000	0.000	0.000	0.000
19	A	175	LYS	1	0.814	0.915	34.655	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	176	ILE	0	-0.022	0.002	29.801	0.000	0.000	0.000	0.000	0.000	0.000
21	A	177	HIS	0	-0.003	-0.011	33.079	0.003	0.003	0.000	0.000	0.000	0.000
22	A	178	GLY	0	0.023	0.005	33.395	0.004	0.004	0.000	0.000	0.000	0.000
23	A	179	GLY	0	0.026	0.013	35.707	0.002	0.002	0.000	0.000	0.000	0.000
24	A	180	ASP	-1	-0.864	-0.928	37.803	0.021	0.021	0.000	0.000	0.000	0.000
25	A	181	SER	0	-0.048	-0.048	40.821	0.000	0.000	0.000	0.000	0.000	0.000
26	A	182	ALA	0	-0.040	-0.009	41.552	0.000	0.000	0.000	0.000	0.000	0.000
27	A	183	ILE	0	0.024	0.019	40.975	0.000	0.000	0.000	0.000	0.000	0.000
28	A	184	LEU	0	0.008	0.016	36.281	0.003	0.003	0.000	0.000	0.000	0.000
29	A	185	GLY	0	0.012	0.010	34.952	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	186	THR	0	-0.002	-0.008	31.561	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	187	TYR	0	-0.065	-0.073	27.095	0.004	0.004	0.000	0.000	0.000	0.000
32	A	188	LYS	1	0.865	0.919	24.081	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	189	MET	0	-0.014	0.023	23.354	0.015	0.015	0.000	0.000	0.000	0.000
34	A	190	GLN	0	0.035	-0.010	25.936	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	191	SER	0	-0.041	-0.035	21.986	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	192	ARG	1	0.966	0.972	23.076	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	193	PHE	0	-0.009	-0.008	17.965	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	194	ASN	0	0.037	0.023	16.207	0.017	0.017	0.000	0.000	0.000	0.000
39	A	195	ARG	1	0.782	0.887	18.485	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	196	GLY	0	0.043	-0.003	18.708	0.004	0.004	0.000	0.000	0.000	0.000
41	A	197	VAL	0	-0.019	0.000	12.622	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	198	LEU	0	-0.013	-0.001	14.803	0.015	0.015	0.000	0.000	0.000	0.000
43	A	199	LEU	0	-0.003	0.012	10.134	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	200	MET	0	-0.016	-0.007	12.573	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	201	VAL	0	0.008	-0.001	11.728	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	202	ASN	0	-0.001	-0.017	14.066	0.032	0.032	0.000	0.000	0.000	0.000
47	A	203	ILE	0	-0.033	0.004	15.518	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	204	MET	0	0.004	-0.001	17.564	0.003	0.003	0.000	0.000	0.000	0.000
49	A	205	ASP	-1	-0.820	-0.891	19.148	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	206	TYR	0	-0.002	-0.022	19.703	0.003	0.003	0.000	0.000	0.000	0.000
51	A	207	PRO	0	-0.028	-0.026	22.235	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	208	ASP	-1	-0.788	-0.889	24.462	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	209	GLN	0	-0.043	-0.029	25.326	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	210	ASN	0	-0.026	-0.004	26.977	0.001	0.001	0.000	0.000	0.000	0.000
55	A	211	ARG	1	0.803	0.870	26.587	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	212	ARG	1	0.872	0.938	22.172	0.076	0.076	0.000	0.000	0.000	0.000
57	A	213	ARG	1	0.819	0.914	20.642	0.022	0.022	0.000	0.000	0.000	0.000
58	A	214	ILE	0	-0.010	-0.022	23.787	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	215	GLY	0	0.029	0.019	24.995	0.008	0.008	0.000	0.000	0.000	0.000
60	A	216	ALA	0	-0.015	0.006	21.458	0.000	0.000	0.000	0.000	0.000	0.000
61	A	217	GLU	-1	-0.828	-0.925	20.061	-0.084	-0.084	0.000	0.000	0.000	0.000
62	A	218	LYS	1	0.896	0.932	21.085	0.046	0.046	0.000	0.000	0.000	0.000
63	A	219	ASP	-1	-0.750	-0.847	22.095	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	220	SER	0	0.021	0.006	16.932	0.012	0.012	0.000	0.000	0.000	0.000
65	A	221	LYS	1	0.947	0.983	19.191	0.128	0.128	0.000	0.000	0.000	0.000
66	A	222	SER	0	-0.009	-0.020	20.985	0.001	0.001	0.000	0.000	0.000	0.000
67	A	223	LEU	0	0.042	0.009	19.788	0.007	0.007	0.000	0.000	0.000	0.000
68	A	224	ILE	0	-0.027	-0.009	15.490	0.008	0.008	0.000	0.000	0.000	0.000
69	A	225	HIS	0	0.036	0.017	18.839	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	226	LEU	0	0.003	0.008	22.125	0.006	0.006	0.000	0.000	0.000	0.000
71	A	227	PHE	0	0.019	-0.013	18.922	0.012	0.012	0.000	0.000	0.000	0.000
72	A	228	GLN	0	-0.011	-0.008	17.562	0.011	0.011	0.000	0.000	0.000	0.000
73	A	229	GLU	-1	-0.790	-0.884	20.103	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	230	LEU	0	-0.090	-0.041	22.096	0.010	0.010	0.000	0.000	0.000	0.000
75	A	231	ASN	0	-0.077	-0.041	20.623	0.022	0.022	0.000	0.000	0.000	0.000
76	A	232	PHE	0	-0.024	-0.003	17.201	0.020	0.020	0.000	0.000	0.000	0.000
77	A	233	THR	0	0.002	0.013	11.394	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	234	ILE	0	-0.018	-0.020	13.100	0.052	0.052	0.000	0.000	0.000	0.000
79	A	235	PHE	0	0.014	0.001	7.508	0.008	0.008	0.000	0.000	0.000	0.000
80	A	236	PRO	0	-0.001	0.011	10.165	0.102	0.102	0.000	0.000	0.000	0.000
81	A	237	TYR	0	0.007	-0.004	5.031	0.110	0.110	0.000	0.000	0.000	0.000
82	A	238	GLY	0	0.037	0.020	10.573	0.044	0.044	0.000	0.000	0.000	0.000
83	A	239	ASN	0	-0.011	-0.026	13.199	0.051	0.051	0.000	0.000	0.000	0.000
84	A	240	VAL	0	-0.005	0.010	10.168	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	241	ASN	0	0.053	0.026	13.064	0.027	0.027	0.000	0.000	0.000	0.000
86	A	242	GLN	0	0.081	0.035	13.992	0.013	0.013	0.000	0.000	0.000	0.000
87	A	243	ASP	-1	-0.829	-0.900	11.833	0.333	0.333	0.000	0.000	0.000	0.000
88	A	244	GLN	0	0.035	0.006	9.133	0.066	0.066	0.000	0.000	0.000	0.000
89	A	245	PHE	0	0.032	0.022	9.511	0.091	0.091	0.000	0.000	0.000	0.000
90	A	246	PHE	0	0.061	0.019	11.164	0.055	0.055	0.000	0.000	0.000	0.000
91	A	247	LYS	1	0.806	0.905	7.125	-0.341	-0.341	0.000	0.000	0.000	0.000
92	A	248	LEU	0	0.001	0.001	4.972	0.273	0.273	0.000	0.000	0.000	0.000
93	A	249	LEU	0	0.022	0.022	7.466	0.129	0.129	0.000	0.000	0.000	0.000
94	A	250	THR	0	-0.011	0.001	9.981	0.003	0.003	0.000	0.000	0.000	0.000
95	A	251	MET	0	-0.022	0.004	3.057	0.321	0.916	0.784	-0.371	-1.008	0.000
96	A	252	VAL	0	0.044	0.013	7.237	0.123	0.123	0.000	0.000	0.000	0.000
97	A	253	THR	0	-0.029	-0.027	8.784	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	254	SER	0	-0.008	-0.008	9.938	-0.150	-0.150	0.000	0.000	0.000	0.000
99	A	255	SER	0	-0.049	-0.029	8.566	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	256	SER	0	0.048	0.009	9.660	-0.150	-0.150	0.000	0.000	0.000	0.000
101	A	257	TYR	0	0.054	0.023	6.140	-0.175	-0.175	0.000	0.000	0.000	0.000
102	A	258	VAL	0	0.030	0.008	11.961	-0.110	-0.110	0.000	0.000	0.000	0.000
103	A	259	GLN	0	-0.024	-0.007	13.748	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	260	ASN	0	-0.075	-0.045	14.638	-0.085	-0.085	0.000	0.000	0.000	0.000
105	A	261	THR	0	-0.044	-0.002	15.974	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	262	GLU	-1	-0.763	-0.842	17.751	0.074	0.074	0.000	0.000	0.000	0.000
107	A	263	CYS	0	-0.025	-0.016	19.962	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	264	PHE	0	-0.012	0.010	13.290	0.019	0.019	0.000	0.000	0.000	0.000
109	A	265	VAL	0	0.027	0.007	17.339	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	266	MET	0	-0.011	0.008	15.186	0.028	0.028	0.000	0.000	0.000	0.000
111	A	267	VAL	0	0.002	-0.006	16.668	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	268	LEU	0	-0.025	0.007	16.050	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	269	MET	0	-0.054	-0.032	17.766	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	270	THR	0	0.005	-0.005	19.001	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	271	HIS	0	-0.012	-0.001	21.165	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	272	GLY	0	0.058	0.019	23.623	0.010	0.010	0.000	0.000	0.000	0.000
117	A	273	ASN	0	-0.036	-0.025	26.168	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	274	SER	0	0.041	0.022	29.155	0.005	0.005	0.000	0.000	0.000	0.000
119	A	275	VAL	0	-0.001	0.003	30.052	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	276	GLU	-1	-0.883	-0.946	32.352	0.045	0.045	0.000	0.000	0.000	0.000
121	A	277	GLY	0	-0.008	0.009	34.728	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	278	LYS	1	0.831	0.911	29.519	-0.071	-0.071	0.000	0.000	0.000	0.000
123	A	279	GLU	-1	-0.793	-0.858	27.031	0.049	0.049	0.000	0.000	0.000	0.000
124	A	280	LYS	1	0.825	0.909	25.245	-0.066	-0.066	0.000	0.000	0.000	0.000
125	A	281	VAL	0	0.027	0.008	20.574	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	282	GLU	-1	-0.767	-0.846	22.080	0.030	0.030	0.000	0.000	0.000	0.000
127	A	283	PHE	0	-0.026	0.001	16.099	0.004	0.004	0.000	0.000	0.000	0.000
128	A	284	ARG	1	0.977	0.987	14.343	0.045	0.045	0.000	0.000	0.000	0.000
129	A	285	ASP	-1	-0.844	-0.913	18.155	0.052	0.052	0.000	0.000	0.000	0.000
130	A	286	GLY	0	0.024	0.011	19.758	0.000	0.000	0.000	0.000	0.000	0.000
131	A	287	SER	0	-0.092	-0.055	18.951	0.009	0.009	0.000	0.000	0.000	0.000
132	A	288	VAL	0	0.016	-0.010	21.559	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	289	VAL	0	-0.046	-0.018	19.040	0.008	0.008	0.000	0.000	0.000	0.000
134	A	290	ASP	-1	-0.822	-0.901	22.283	0.084	0.084	0.000	0.000	0.000	0.000
135	A	291	MET	0	0.028	0.011	22.643	0.016	0.016	0.000	0.000	0.000	0.000
136	A	292	GLN	0	-0.006	-0.013	22.927	0.005	0.005	0.000	0.000	0.000	0.000
137	A	293	LYS	1	0.852	0.928	20.442	-0.147	-0.147	0.000	0.000	0.000	0.000
138	A	294	ILE	0	0.023	0.016	17.373	0.025	0.025	0.000	0.000	0.000	0.000
139	A	295	LYS	1	0.893	0.952	19.280	-0.074	-0.074	0.000	0.000	0.000	0.000
140	A	296	ASP	-1	-0.825	-0.927	21.647	0.164	0.164	0.000	0.000	0.000	0.000
141	A	297	HIS	0	-0.058	-0.034	13.856	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	298	PHE	0	0.037	-0.012	16.071	0.030	0.030	0.000	0.000	0.000	0.000
143	A	299	GLN	0	0.033	0.037	19.816	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	300	THR	0	0.030	-0.002	21.090	0.026	0.026	0.000	0.000	0.000	0.000
145	A	301	ALA	0	-0.004	-0.003	21.757	0.016	0.016	0.000	0.000	0.000	0.000
146	A	302	LYS	1	0.850	0.937	17.575	-0.226	-0.226	0.000	0.000	0.000	0.000
147	A	303	CYS	0	-0.027	0.011	16.648	0.067	0.067	0.000	0.000	0.000	0.000
148	A	304	PRO	0	0.075	0.029	17.650	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	305	TYR	0	-0.028	-0.011	13.393	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	306	LEU	0	-0.006	-0.007	16.309	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	307	VAL	0	0.016	0.016	20.011	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	308	ASN	0	-0.073	-0.046	23.441	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	309	LYS	1	0.813	0.922	18.403	-0.261	-0.261	0.000	0.000	0.000	0.000
154	A	310	PRO	0	-0.020	0.013	23.481	0.004	0.004	0.000	0.000	0.000	0.000
155	A	311	LYS	1	0.824	0.914	19.964	-0.159	-0.159	0.000	0.000	0.000	0.000
156	A	312	VAL	0	0.014	0.002	20.877	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	313	LEU	0	-0.010	-0.001	18.863	0.006	0.006	0.000	0.000	0.000	0.000
158	A	314	MET	0	-0.023	-0.008	20.817	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	315	PHE	0	0.061	0.017	19.834	0.005	0.005	0.000	0.000	0.000	0.000
160	A	316	PRO	0	-0.036	-0.028	22.227	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	317	PHE	0	0.003	-0.003	22.979	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	318	ALA	0	-0.050	-0.037	25.207	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	358	SER	0	0.002	-0.012	38.013	0.000	0.000	0.000	0.000	0.000	0.000
164	A	359	THR	0	0.007	-0.001	35.098	0.001	0.001	0.000	0.000	0.000	0.000
165	A	360	ASN	0	-0.032	-0.006	32.886	0.004	0.004	0.000	0.000	0.000	0.000
166	A	361	VAL	0	0.022	0.007	26.220	0.002	0.002	0.000	0.000	0.000	0.000
167	A	362	PRO	0	-0.010	-0.007	27.288	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	363	SER	0	0.016	-0.001	27.245	0.006	0.006	0.000	0.000	0.000	0.000
169	A	364	LEU	0	-0.055	-0.009	23.118	0.009	0.009	0.000	0.000	0.000	0.000
170	A	365	ALA	0	0.062	0.029	25.907	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	366	ASP	-1	-0.777	-0.835	25.704	0.120	0.120	0.000	0.000	0.000	0.000
172	A	367	THR	0	-0.018	-0.020	23.317	0.016	0.016	0.000	0.000	0.000	0.000
173	A	368	LEU	0	0.001	0.019	25.136	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	369	VAL	0	-0.025	-0.015	24.044	0.012	0.012	0.000	0.000	0.000	0.000
175	A	370	CYS	0	-0.037	-0.001	24.994	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	371	TYR	0	0.012	-0.026	25.704	0.003	0.003	0.000	0.000	0.000	0.000
177	A	372	ALA	0	0.034	0.012	28.232	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	373	ASN	0	-0.054	-0.024	30.020	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	374	THR	0	0.063	0.011	32.530	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	375	PRO	0	0.012	0.034	33.478	0.000	0.000	0.000	0.000	0.000	0.000
181	A	376	GLY	0	0.014	-0.010	34.302	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	377	TYR	0	0.034	0.029	31.400	0.002	0.002	0.000	0.000	0.000	0.000
183	A	378	VAL	0	0.026	0.024	32.402	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	379	THR	0	0.001	-0.023	33.502	0.004	0.004	0.000	0.000	0.000	0.000
185	A	380	HIS	0	-0.109	-0.058	34.367	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	381	ARG	1	0.797	0.887	35.961	0.027	0.027	0.000	0.000	0.000	0.000
187	A	382	ASP	-1	-0.773	-0.868	33.390	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	383	LEU	0	0.005	0.015	28.869	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	384	ASP	-1	-0.711	-0.866	28.157	0.001	0.001	0.000	0.000	0.000	0.000
190	A	385	THR	0	-0.105	-0.071	30.303	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	386	GLY	0	0.087	0.034	27.492	0.002	0.002	0.000	0.000	0.000	0.000
192	A	387	SER	0	-0.018	-0.034	25.438	0.001	0.001	0.000	0.000	0.000	0.000
193	A	388	TRP	0	-0.016	-0.013	27.192	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	389	TYR	0	0.026	0.011	26.682	0.000	0.000	0.000	0.000	0.000	0.000
195	A	390	ILE	0	0.002	0.008	22.624	0.002	0.002	0.000	0.000	0.000	0.000
196	A	391	GLN	0	-0.008	-0.002	25.624	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	392	LYS	1	0.887	0.941	28.642	0.009	0.009	0.000	0.000	0.000	0.000
198	A	393	PHE	0	0.025	0.010	24.264	0.001	0.001	0.000	0.000	0.000	0.000
199	A	394	CYS	0	-0.051	-0.036	25.336	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	395	GLN	0	0.020	0.022	27.727	0.002	0.002	0.000	0.000	0.000	0.000
201	A	396	VAL	0	-0.011	0.000	31.435	0.000	0.000	0.000	0.000	0.000	0.000
202	A	397	MET	0	-0.027	-0.007	25.317	0.004	0.004	0.000	0.000	0.000	0.000
203	A	398	ALA	0	0.001	0.003	29.169	0.000	0.000	0.000	0.000	0.000	0.000
204	A	399	ASP	-1	-0.857	-0.931	30.233	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	400	HIS	0	0.002	0.004	32.921	0.002	0.002	0.000	0.000	0.000	0.000
206	A	401	ALA	0	0.001	0.005	28.755	0.004	0.004	0.000	0.000	0.000	0.000
207	A	402	HIS	0	-0.076	-0.029	30.576	0.003	0.003	0.000	0.000	0.000	0.000
208	A	403	ASP	-1	-0.807	-0.894	32.460	0.007	0.007	0.000	0.000	0.000	0.000
209	A	404	THR	0	-0.033	-0.012	33.589	0.002	0.002	0.000	0.000	0.000	0.000
210	A	405	ASP	-1	-0.792	-0.882	31.628	0.035	0.035	0.000	0.000	0.000	0.000
211	A	406	LEU	0	0.026	0.003	25.804	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	407	GLU	-1	-0.796	-0.872	29.879	0.050	0.050	0.000	0.000	0.000	0.000
213	A	408	ASP	-1	-0.824	-0.887	32.302	0.028	0.028	0.000	0.000	0.000	0.000
214	A	409	ILE	0	0.014	0.015	29.911	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	410	LEU	0	-0.016	0.003	27.797	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	411	LYS	1	0.854	0.920	31.896	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	412	LYS	1	0.864	0.898	35.675	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	413	THR	0	-0.030	-0.023	30.283	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	414	SER	0	-0.048	-0.042	33.643	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	415	GLU	-1	-0.827	-0.891	35.338	0.005	0.005	0.000	0.000	0.000	0.000
221	A	416	ALA	0	-0.007	-0.009	35.935	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	417	VAL	0	-0.058	-0.016	32.426	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	418	GLY	0	0.020	0.012	35.429	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	419	ASN	0	-0.035	-0.025	38.274	0.000	0.000	0.000	0.000	0.000	0.000
225	A	420	LYN	0	-0.033	-0.020	36.386	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	421	ARG	1	0.971	0.977	38.290	0.016	0.016	0.000	0.000	0.000	0.000
227	A	422	THR	0	-0.010	-0.022	38.029	0.000	0.000	0.000	0.000	0.000	0.000
228	A	423	LYS	1	0.860	0.956	32.833	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	424	LYS	1	0.910	0.987	39.222	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	425	GLY	0	0.002	0.000	41.615	0.000	0.000	0.000	0.000	0.000	0.000
231	A	426	SER	0	0.011	-0.003	41.017	0.000	0.000	0.000	0.000	0.000	0.000
232	A	427	MET	0	-0.039	-0.005	43.156	0.000	0.000	0.000	0.000	0.000	0.000
233	A	428	GLN	0	-0.010	-0.012	38.435	0.002	0.002	0.000	0.000	0.000	0.000
234	A	429	THR	0	0.030	0.011	34.932	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	430	GLY	0	0.005	0.024	32.490	0.003	0.003	0.000	0.000	0.000	0.000
236	A	431	ALA	0	0.014	0.023	31.659	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	432	TYR	0	-0.077	-0.083	29.178	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	433	ASP	-1	-0.749	-0.831	28.753	0.072	0.072	0.000	0.000	0.000	0.000
239	A	434	ASN	0	-0.028	-0.036	29.221	0.010	0.010	0.000	0.000	0.000	0.000
240	A	435	LEU	0	-0.002	-0.008	26.625	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	436	GLY	0	0.059	0.020	28.716	0.009	0.009	0.000	0.000	0.000	0.000
242	A	437	PHE	0	-0.029	-0.005	25.946	0.005	0.005	0.000	0.000	0.000	0.000
243	A	438	ASN	0	0.004	-0.009	30.176	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	439	LYS	1	0.829	0.905	28.966	-0.099	-0.099	0.000	0.000	0.000	0.000
245	A	440	LYS	1	0.872	0.938	31.455	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	441	LEU	0	0.006	-0.014	25.087	0.005	0.005	0.000	0.000	0.000	0.000
247	A	442	TYR	0	0.028	0.000	29.615	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	443	PHE	0	0.050	0.005	23.798	0.005	0.005	0.000	0.000	0.000	0.000
249	A	444	ASN	0	-0.020	0.003	26.498	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	445	PRO	0	0.067	0.045	26.526	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	446	GLY	0	0.057	0.020	26.437	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	447	PHE	0	-0.023	0.010	28.020	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	448	PHE	0	0.037	0.012	26.543	0.005	0.005	0.000	0.000	0.000	0.000
254	A	449	ASN	0	-0.023	0.003	28.452	-0.003	-0.003	0.000	0.000	0.000	0.000

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