FMO DATABASE

FMODB ID: R8L88

Calculation Name: 2GNX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GNX

Chain ID: A

ChEMBL ID:

UniProt ID: Q6P1I3

Base Structure: X-ray

Registration Date: 2023-09-23

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3950614.861104
FMO2-HF: Nuclear repulsion	3837388.516725
FMO2-HF: Total energy	-113226.344379
FMO2-MP2: Total energy	-113558.823221

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:101:ALA)

Summations of interaction energy for fragment #1(A:101: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.
-19.426	-12.426	13.722	-8.951	-11.771	-0.07

Interaction energy analysis for fragmet #1(A:101:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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	103	ALA	0	0.013	-0.008	3.106	-0.131	1.493	0.069	-0.741	-0.953	0.002
4	A	104	ALA	0	0.024	0.011	4.630	0.695	0.682	-0.001	-0.008	0.022	0.000
5	A	105	ALA	0	-0.018	-0.009	6.665	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	106	ALA	0	0.054	0.039	2.976	-1.818	-0.703	0.648	-0.771	-0.992	0.007
7	A	107	ALA	0	0.021	0.007	5.082	-1.107	-0.981	-0.001	-0.012	-0.113	0.000
8	A	108	ALA	0	-0.005	-0.003	6.737	-0.240	-0.240	0.000	0.000	0.000	0.000
9	A	109	ALA	0	0.008	0.005	6.743	-0.242	-0.242	0.000	0.000	0.000	0.000
10	A	110	ALA	0	-0.031	-0.012	6.097	-0.249	-0.249	0.000	0.000	0.000	0.000
11	A	111	ALA	0	0.023	0.002	7.985	-0.158	-0.158	0.000	0.000	0.000	0.000
12	A	112	ALA	0	0.010	-0.001	11.397	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	113	ALA	0	0.003	-0.002	11.478	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	114	ALA	0	0.004	0.011	12.815	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	115	ALA	0	0.002	0.000	14.526	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	116	ALA	0	-0.003	-0.003	16.473	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	117	ALA	0	0.008	0.002	16.946	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	118	ALA	0	-0.012	-0.011	18.661	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	119	ALA	0	-0.046	-0.019	20.671	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	120	ALA	0	-0.007	0.004	21.789	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	121	ALA	0	-0.019	-0.004	23.056	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	123	PRO	0	-0.012	-0.014	27.140	0.002	0.002	0.000	0.000	0.000	0.000
23	A	124	HIS	0	-0.041	-0.019	27.292	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	125	LEU	0	0.015	0.017	26.496	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	126	SER	0	-0.049	-0.025	27.123	0.007	0.007	0.000	0.000	0.000	0.000
26	A	127	GLU	-1	-0.872	-0.951	22.515	0.099	0.099	0.000	0.000	0.000	0.000
27	A	128	GLN	0	0.008	0.000	21.589	0.005	0.005	0.000	0.000	0.000	0.000
28	A	129	LEU	0	-0.031	0.008	20.655	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	130	CYS	0	0.006	0.000	17.872	0.019	0.019	0.000	0.000	0.000	0.000
30	A	131	PHE	0	0.013	-0.003	16.355	0.009	0.009	0.000	0.000	0.000	0.000
31	A	132	PHE	0	0.011	0.011	12.695	0.014	0.014	0.000	0.000	0.000	0.000
32	A	133	VAL	0	0.036	0.004	10.818	0.074	0.074	0.000	0.000	0.000	0.000
33	A	134	GLN	0	-0.007	-0.010	10.206	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	135	ALA	0	0.051	0.022	10.630	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	136	ARG	1	0.891	0.948	6.857	-0.536	-0.536	0.000	0.000	0.000	0.000
36	A	137	MET	0	-0.052	-0.027	6.144	0.195	0.195	0.000	0.000	0.000	0.000
37	A	138	GLU	-1	-0.793	-0.862	5.985	-0.498	-0.498	0.000	0.000	0.000	0.000
38	A	139	ILE	0	-0.019	-0.012	6.333	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	140	ALA	0	-0.037	-0.012	2.291	0.416	0.506	1.679	-0.593	-1.176	0.003
40	A	141	ASP	-1	-0.877	-0.934	1.987	-10.913	-10.982	6.565	-3.285	-3.211	-0.049
41	A	142	PHE	0	0.004	-0.005	4.567	0.131	0.201	-0.001	-0.005	-0.064	0.000
42	A	143	TYR	0	-0.055	-0.071	2.532	-0.590	0.108	1.047	-0.586	-1.158	0.001
43	A	144	GLU	-1	-0.784	-0.892	2.369	-6.714	-3.544	3.657	-3.091	-3.736	-0.034
44	A	145	LYS	1	0.875	0.941	3.357	0.828	0.674	0.060	0.189	-0.096	0.000
45	A	146	MET	0	-0.041	-0.018	6.065	0.183	0.183	0.000	0.000	0.000	0.000
46	A	147	TYR	0	0.006	0.006	4.590	0.020	0.083	-0.001	-0.010	-0.052	0.000
47	A	148	ALA	0	0.026	0.030	6.409	0.056	0.056	0.000	0.000	0.000	0.000
48	A	149	LEU	0	0.009	-0.002	8.718	0.076	0.076	0.000	0.000	0.000	0.000
49	A	150	SER	0	-0.073	-0.044	9.442	0.057	0.057	0.000	0.000	0.000	0.000
50	A	151	THR	0	-0.037	-0.020	11.578	0.032	0.032	0.000	0.000	0.000	0.000
51	A	152	GLN	0	-0.061	-0.014	13.832	0.024	0.024	0.000	0.000	0.000	0.000
52	A	153	LYS	1	0.847	0.907	16.301	0.068	0.068	0.000	0.000	0.000	0.000
53	A	154	PHE	0	-0.015	-0.019	18.380	0.018	0.018	0.000	0.000	0.000	0.000
54	A	155	ILE	0	0.037	0.017	12.351	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	156	ASN	0	0.013	0.009	16.467	0.029	0.029	0.000	0.000	0.000	0.000
56	A	157	THR	0	-0.021	-0.037	14.601	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	158	GLU	-1	-0.870	-0.926	16.344	0.003	0.003	0.000	0.000	0.000	0.000
58	A	159	GLU	-1	-0.845	-0.903	14.836	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	160	LEU	0	-0.028	-0.006	10.731	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	161	VAL	0	0.030	0.013	13.658	0.017	0.017	0.000	0.000	0.000	0.000
61	A	162	SER	0	-0.030	-0.002	16.118	0.001	0.001	0.000	0.000	0.000	0.000
62	A	163	THR	0	-0.021	-0.021	11.951	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	164	LEU	0	0.000	0.016	10.586	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	165	ASP	-1	-0.847	-0.922	13.428	0.145	0.145	0.000	0.000	0.000	0.000
65	A	166	THR	0	-0.090	-0.055	16.234	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	167	ILE	0	0.028	0.014	9.839	0.011	0.011	0.000	0.000	0.000	0.000
67	A	168	LEU	0	-0.006	0.004	14.082	0.024	0.024	0.000	0.000	0.000	0.000
68	A	169	ARG	1	0.940	0.967	15.222	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	170	LYS	1	0.874	0.950	15.791	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	171	TYR	0	-0.068	-0.068	13.488	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	172	SER	0	-0.018	0.012	17.544	0.014	0.014	0.000	0.000	0.000	0.000
72	A	182	PRO	0	0.047	0.011	20.595	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	183	LEU	0	0.041	0.020	14.811	0.032	0.032	0.000	0.000	0.000	0.000
74	A	184	GLU	-1	-0.841	-0.907	15.806	0.309	0.309	0.000	0.000	0.000	0.000
75	A	185	SER	0	0.022	0.009	17.126	0.029	0.029	0.000	0.000	0.000	0.000
76	A	186	SER	0	-0.012	-0.012	14.200	0.001	0.001	0.000	0.000	0.000	0.000
77	A	187	PHE	0	0.024	0.009	10.646	0.058	0.058	0.000	0.000	0.000	0.000
78	A	188	GLN	0	-0.018	-0.023	13.814	0.011	0.011	0.000	0.000	0.000	0.000
79	A	189	LEU	0	-0.071	-0.025	15.884	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	190	GLU	-1	-0.846	-0.906	8.808	1.476	1.476	0.000	0.000	0.000	0.000
81	A	191	VAL	0	0.048	0.017	10.618	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	192	GLY	0	0.032	0.024	12.926	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	193	VAL	0	-0.053	-0.040	14.794	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	194	LEU	0	0.006	0.011	8.959	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	195	SER	0	-0.014	-0.022	13.085	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	196	HIS	0	-0.012	-0.002	15.479	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	197	LEU	0	-0.008	-0.002	14.031	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	198	LEU	0	0.010	0.006	11.359	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	199	LYS	1	0.991	0.991	15.530	-0.132	-0.132	0.000	0.000	0.000	0.000
90	A	200	ALA	0	0.004	-0.006	19.111	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	201	GLN	0	0.001	0.019	14.478	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	202	ALA	0	0.042	0.028	19.153	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	203	GLN	0	0.006	0.023	20.677	0.000	0.000	0.000	0.000	0.000	0.000
94	A	204	ILE	0	-0.004	0.000	21.687	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	205	SER	0	-0.036	-0.022	21.718	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	206	GLU	-1	-0.864	-0.940	23.856	0.004	0.004	0.000	0.000	0.000	0.000
97	A	207	TRP	0	0.034	0.006	26.792	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	208	LYS	1	0.868	0.940	27.270	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	209	PHE	0	0.058	0.029	28.239	0.007	0.007	0.000	0.000	0.000	0.000
100	A	210	LEU	0	0.054	0.034	29.088	0.008	0.008	0.000	0.000	0.000	0.000
101	A	211	PRO	0	-0.012	-0.021	27.700	0.007	0.007	0.000	0.000	0.000	0.000
102	A	212	SER	0	-0.004	-0.007	24.631	0.009	0.009	0.000	0.000	0.000	0.000
103	A	213	LEU	0	0.022	0.017	24.962	0.014	0.014	0.000	0.000	0.000	0.000
104	A	214	VAL	0	0.015	0.007	26.691	0.012	0.012	0.000	0.000	0.000	0.000
105	A	215	THR	0	-0.049	-0.037	20.903	0.010	0.010	0.000	0.000	0.000	0.000
106	A	216	LEU	0	0.032	0.009	21.541	0.023	0.023	0.000	0.000	0.000	0.000
107	A	217	HIS	0	0.017	0.014	22.795	0.021	0.021	0.000	0.000	0.000	0.000
108	A	218	ASN	0	-0.049	-0.023	22.405	0.016	0.016	0.000	0.000	0.000	0.000
109	A	219	ALA	0	0.033	0.013	18.559	0.016	0.016	0.000	0.000	0.000	0.000
110	A	220	HIS	0	0.047	0.021	20.031	0.034	0.034	0.000	0.000	0.000	0.000
111	A	221	THR	0	-0.023	-0.017	22.206	0.007	0.007	0.000	0.000	0.000	0.000
112	A	222	LYS	1	0.877	0.932	20.187	-0.201	-0.201	0.000	0.000	0.000	0.000
113	A	223	LEU	0	0.045	0.022	15.561	0.013	0.013	0.000	0.000	0.000	0.000
114	A	224	GLN	0	-0.029	-0.018	19.647	0.014	0.014	0.000	0.000	0.000	0.000
115	A	225	SER	0	0.017	0.013	23.051	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	226	TRP	0	0.017	0.022	16.337	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	227	GLY	0	0.034	0.010	20.408	0.001	0.001	0.000	0.000	0.000	0.000
118	A	228	GLN	0	-0.022	-0.018	21.156	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	229	THR	0	-0.026	-0.035	23.085	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	230	PHE	0	-0.006	-0.004	17.673	0.005	0.005	0.000	0.000	0.000	0.000
121	A	231	GLU	-1	-0.802	-0.905	21.970	0.247	0.247	0.000	0.000	0.000	0.000
122	A	232	LYS	1	0.837	0.929	24.296	-0.170	-0.170	0.000	0.000	0.000	0.000
123	A	233	GLN	0	-0.038	-0.007	24.081	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	234	ARG	1	0.863	0.940	20.372	-0.277	-0.277	0.000	0.000	0.000	0.000
125	A	251	PRO	0	0.041	0.003	15.508	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	252	PRO	0	-0.008	0.006	10.942	0.002	0.002	0.000	0.000	0.000	0.000
127	A	253	HIS	0	0.000	-0.010	6.983	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	254	LEU	0	0.044	0.027	5.825	-0.097	-0.097	0.000	0.000	0.000	0.000
129	A	255	PHE	0	0.042	0.017	8.393	-0.146	-0.146	0.000	0.000	0.000	0.000
130	A	256	LEU	0	-0.021	-0.007	12.066	-0.110	-0.110	0.000	0.000	0.000	0.000
131	A	257	TRP	0	-0.065	-0.032	9.186	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	258	LEU	0	0.043	0.021	10.508	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	259	MET	0	-0.020	-0.018	12.689	-0.108	-0.108	0.000	0.000	0.000	0.000
134	A	260	LYS	1	0.915	0.970	12.100	-0.430	-0.430	0.000	0.000	0.000	0.000
135	A	261	LEU	0	0.023	0.013	12.433	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	262	LYS	1	0.891	0.946	15.308	-0.273	-0.273	0.000	0.000	0.000	0.000
137	A	263	THR	0	-0.047	-0.031	18.168	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	264	MET	0	-0.041	0.003	17.771	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	265	LEU	0	0.028	0.001	16.969	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	266	LEU	0	0.002	0.008	20.696	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	267	ALA	0	0.003	0.015	23.313	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	268	LYS	1	0.785	0.888	20.356	-0.086	-0.086	0.000	0.000	0.000	0.000
143	A	269	PHE	0	-0.026	-0.015	24.507	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	270	SER	0	-0.027	-0.042	26.233	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	271	PHE	0	-0.016	-0.008	28.094	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	272	TYR	0	-0.009	-0.049	24.660	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	273	PHE	0	0.016	0.028	26.959	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	274	HIS	0	0.023	0.022	31.865	0.003	0.003	0.000	0.000	0.000	0.000
149	A	275	GLU	-1	-0.881	-0.932	34.031	0.035	0.035	0.000	0.000	0.000	0.000
150	A	276	ALA	0	0.014	0.010	34.800	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	277	LEU	0	-0.024	-0.020	30.764	0.001	0.001	0.000	0.000	0.000	0.000
152	A	278	SER	0	-0.056	-0.039	35.438	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	279	ARG	1	0.922	0.971	38.426	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	280	GLN	0	-0.050	-0.029	37.723	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	281	THR	0	-0.031	-0.013	35.916	0.003	0.003	0.000	0.000	0.000	0.000
156	A	282	THR	0	0.002	-0.011	39.366	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	283	ALA	0	0.014	-0.005	39.555	0.003	0.003	0.000	0.000	0.000	0.000
158	A	284	SER	0	0.004	-0.001	39.322	0.003	0.003	0.000	0.000	0.000	0.000
159	A	285	GLU	-1	-0.781	-0.870	36.500	0.069	0.069	0.000	0.000	0.000	0.000
160	A	286	MET	0	0.043	0.036	33.911	0.007	0.007	0.000	0.000	0.000	0.000
161	A	287	LYS	1	0.870	0.931	34.600	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	288	ALA	0	0.035	0.020	34.043	0.005	0.005	0.000	0.000	0.000	0.000
163	A	289	LEU	0	-0.030	-0.006	28.697	0.010	0.010	0.000	0.000	0.000	0.000
164	A	290	THR	0	0.017	-0.009	29.963	0.003	0.003	0.000	0.000	0.000	0.000
165	A	291	ALA	0	0.005	0.007	30.476	0.003	0.003	0.000	0.000	0.000	0.000
166	A	292	LYS	1	0.859	0.925	26.442	-0.108	-0.108	0.000	0.000	0.000	0.000
167	A	293	ALA	0	-0.024	-0.002	25.781	0.012	0.012	0.000	0.000	0.000	0.000
168	A	294	ASN	0	-0.059	-0.004	24.487	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	295	PRO	0	0.001	-0.014	23.626	0.011	0.011	0.000	0.000	0.000	0.000
170	A	296	ASP	-1	-0.769	-0.903	26.812	0.067	0.067	0.000	0.000	0.000	0.000
171	A	297	LEU	0	-0.009	-0.014	26.103	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	298	PHE	0	0.051	0.035	30.257	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	299	GLY	0	0.042	0.017	33.680	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	300	LYS	1	0.799	0.892	29.229	-0.055	-0.055	0.000	0.000	0.000	0.000
175	A	301	ILE	0	0.032	0.013	32.368	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	302	SER	0	0.010	0.011	35.547	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	303	SER	0	-0.057	-0.053	36.739	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	304	PHE	0	-0.019	0.007	36.227	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	305	ILE	0	0.040	0.009	38.297	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	306	ARG	1	0.895	0.946	39.610	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	307	LYS	1	0.848	0.940	37.544	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	308	TYR	0	-0.027	-0.029	37.891	0.000	0.000	0.000	0.000	0.000	0.000
183	A	309	ASP	-1	-0.892	-0.928	43.308	0.016	0.016	0.000	0.000	0.000	0.000
184	A	310	ALA	0	-0.060	-0.025	41.294	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	311	ALA	0	0.052	0.022	43.210	0.002	0.002	0.000	0.000	0.000	0.000
186	A	312	ASN	0	-0.018	-0.002	40.872	0.000	0.000	0.000	0.000	0.000	0.000
187	A	313	VAL	0	-0.011	-0.004	35.865	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	314	SER	0	-0.036	-0.031	36.977	0.002	0.002	0.000	0.000	0.000	0.000
189	A	315	LEU	0	-0.060	-0.017	29.653	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	316	ILE	0	-0.016	-0.008	33.298	0.001	0.001	0.000	0.000	0.000	0.000
191	A	317	PHE	0	-0.004	0.007	28.601	0.000	0.000	0.000	0.000	0.000	0.000
192	A	318	ASP	-1	-0.817	-0.883	31.232	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	345	GLN	0	-0.020	-0.021	35.791	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	346	TYR	0	-0.048	-0.062	33.924	0.000	0.000	0.000	0.000	0.000	0.000
195	A	347	PRO	0	0.014	0.022	36.416	0.000	0.000	0.000	0.000	0.000	0.000
196	A	348	ALA	0	-0.027	-0.031	36.511	0.001	0.001	0.000	0.000	0.000	0.000
197	A	349	VAL	0	0.004	0.005	32.540	0.000	0.000	0.000	0.000	0.000	0.000
198	A	350	VAL	0	-0.014	-0.008	32.986	0.004	0.004	0.000	0.000	0.000	0.000
199	A	351	SER	0	-0.019	-0.024	36.151	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	352	LEU	0	-0.029	0.009	37.405	0.002	0.002	0.000	0.000	0.000	0.000
201	A	353	PRO	0	0.029	0.002	40.858	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	354	SER	0	-0.006	-0.008	43.444	0.001	0.001	0.000	0.000	0.000	0.000
203	A	355	ASP	-1	-0.854	-0.913	43.196	0.025	0.025	0.000	0.000	0.000	0.000
204	A	356	ARG	1	0.913	0.966	41.167	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	357	PRO	0	0.024	0.023	42.499	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	358	VAL	0	-0.012	-0.024	45.693	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	359	MET	0	0.016	-0.003	47.575	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	360	HIS	0	0.023	0.021	44.905	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	361	TRP	0	-0.007	-0.012	38.809	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	362	PRO	0	0.023	0.011	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	363	ASN	0	0.026	0.002	44.729	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	364	VAL	0	-0.014	-0.011	39.081	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	365	ILE	0	0.013	-0.004	39.803	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	366	MET	0	-0.006	0.026	40.528	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	367	ILE	0	0.023	0.013	38.053	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	368	MET	0	-0.092	-0.052	35.701	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	369	THR	0	-0.041	-0.013	36.407	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	370	ASP	-1	-0.883	-0.949	38.299	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	371	ARG	1	0.792	0.861	35.860	0.013	0.013	0.000	0.000	0.000	0.000
220	A	372	ALA	0	0.054	0.037	34.122	0.000	0.000	0.000	0.000	0.000	0.000
221	A	373	SER	0	-0.031	-0.011	32.285	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	374	ASP	-1	-0.798	-0.882	30.768	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	375	LEU	0	0.031	0.041	29.861	0.000	0.000	0.000	0.000	0.000	0.000
224	A	376	ASN	0	0.089	0.049	28.345	0.005	0.005	0.000	0.000	0.000	0.000
225	A	377	SER	0	-0.044	-0.029	26.413	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	378	LEU	0	-0.028	-0.021	22.462	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	379	GLU	-1	-0.851	-0.881	21.695	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	380	LYS	1	0.920	0.953	25.219	0.030	0.030	0.000	0.000	0.000	0.000
229	A	381	VAL	0	-0.025	0.006	29.020	0.004	0.004	0.000	0.000	0.000	0.000
230	A	382	VAL	0	-0.009	0.006	31.912	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	383	HIS	0	0.008	-0.002	35.145	0.002	0.002	0.000	0.000	0.000	0.000
232	A	384	PHE	0	0.031	0.010	38.650	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	385	TYR	0	-0.028	-0.052	42.048	0.002	0.002	0.000	0.000	0.000	0.000
234	A	386	ASP	-1	-0.781	-0.871	45.627	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	387	ASP	-1	-0.826	-0.903	48.407	0.000	0.000	0.000	0.000	0.000	0.000
236	A	388	LYS	1	0.840	0.905	51.516	0.002	0.002	0.000	0.000	0.000	0.000
237	A	389	VAL	0	0.007	0.020	49.879	0.000	0.000	0.000	0.000	0.000	0.000
238	A	390	GLN	0	-0.034	-0.003	51.302	0.002	0.002	0.000	0.000	0.000	0.000
239	A	391	SER	0	0.011	0.008	47.026	0.001	0.001	0.000	0.000	0.000	0.000
240	A	392	THR	0	-0.079	-0.058	42.491	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	393	TYR	0	-0.038	-0.026	40.583	0.002	0.002	0.000	0.000	0.000	0.000
242	A	394	PHE	0	-0.002	-0.007	36.293	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	395	LEU	0	0.018	0.006	34.532	0.003	0.003	0.000	0.000	0.000	0.000
244	A	396	THR	0	-0.020	-0.026	28.929	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	397	ARG	1	0.876	0.933	27.820	0.007	0.007	0.000	0.000	0.000	0.000
246	A	398	PRO	0	0.003	0.012	24.734	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	399	GLU	-1	-0.760	-0.856	21.390	0.049	0.049	0.000	0.000	0.000	0.000
248	A	400	PRO	0	0.000	-0.008	23.094	0.000	0.000	0.000	0.000	0.000	0.000
249	A	401	HIS	1	0.868	0.948	25.750	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	402	PHE	0	0.025	0.020	26.172	0.003	0.003	0.000	0.000	0.000	0.000
251	A	403	THR	0	0.010	-0.001	28.752	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	404	ILE	0	-0.022	0.000	28.908	0.003	0.003	0.000	0.000	0.000	0.000
253	A	405	VAL	0	0.015	0.001	32.653	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	406	VAL	0	-0.021	-0.005	35.769	0.003	0.003	0.000	0.000	0.000	0.000
255	A	407	ILE	0	0.016	0.000	38.286	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	408	PHE	0	-0.014	-0.010	40.244	0.002	0.002	0.000	0.000	0.000	0.000
257	A	409	GLU	-1	-0.808	-0.877	44.889	0.010	0.010	0.000	0.000	0.000	0.000
258	A	410	SER	0	0.041	0.005	47.797	0.000	0.000	0.000	0.000	0.000	0.000
259	A	411	LYS	1	0.920	0.990	47.203	0.000	0.000	0.000	0.000	0.000	0.000
260	A	412	LYS	1	0.870	0.953	43.323	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	413	SER	0	0.016	0.003	42.990	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	414	GLU	-1	-0.926	-0.961	40.069	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	415	ARG	1	0.942	0.952	38.715	0.007	0.007	0.000	0.000	0.000	0.000
264	A	416	ASP	-1	-0.803	-0.898	39.900	0.007	0.007	0.000	0.000	0.000	0.000
265	A	417	SER	0	-0.040	-0.024	35.549	0.002	0.002	0.000	0.000	0.000	0.000
266	A	418	HIS	0	0.042	0.030	34.836	0.001	0.001	0.000	0.000	0.000	0.000
267	A	419	PHE	0	-0.002	-0.016	35.475	0.003	0.003	0.000	0.000	0.000	0.000
268	A	420	ILE	0	0.016	0.011	32.124	0.002	0.002	0.000	0.000	0.000	0.000
269	A	421	SER	0	0.029	0.007	30.704	0.000	0.000	0.000	0.000	0.000	0.000
270	A	422	PHE	0	0.009	0.013	30.029	0.004	0.004	0.000	0.000	0.000	0.000
271	A	423	LEU	0	0.039	0.012	30.465	0.004	0.004	0.000	0.000	0.000	0.000
272	A	424	ASN	0	-0.009	-0.015	27.043	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	425	GLU	-1	-0.883	-0.921	25.910	0.050	0.050	0.000	0.000	0.000	0.000
274	A	426	LEU	0	-0.027	-0.015	25.660	0.008	0.008	0.000	0.000	0.000	0.000
275	A	427	SER	0	0.033	0.007	25.665	0.005	0.005	0.000	0.000	0.000	0.000
276	A	428	LEU	0	-0.014	-0.015	19.877	0.001	0.001	0.000	0.000	0.000	0.000
277	A	429	ALA	0	-0.037	-0.020	20.932	0.009	0.009	0.000	0.000	0.000	0.000
278	A	430	LEU	0	0.007	0.010	22.267	0.012	0.012	0.000	0.000	0.000	0.000
279	A	431	LYS	1	0.782	0.895	18.993	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	432	ASN	0	0.035	-0.003	15.821	0.023	0.023	0.000	0.000	0.000	0.000
281	A	433	PRO	0	0.025	0.023	13.654	0.031	0.031	0.000	0.000	0.000	0.000
282	A	434	LYS	1	0.912	0.938	13.019	0.012	0.012	0.000	0.000	0.000	0.000
283	A	435	VAL	0	0.022	0.017	13.196	0.015	0.015	0.000	0.000	0.000	0.000
284	A	436	PHE	0	0.024	0.020	9.932	0.095	0.095	0.000	0.000	0.000	0.000
285	A	437	ALA	0	0.068	0.040	8.694	0.047	0.047	0.000	0.000	0.000	0.000
286	A	438	SER	0	-0.078	-0.061	9.199	0.022	0.022	0.000	0.000	0.000	0.000
287	A	439	LEU	0	0.007	0.012	4.474	-0.057	0.052	-0.001	-0.011	-0.097	0.000
288	A	440	LYS	1	0.819	0.929	3.569	1.866	2.037	0.002	-0.027	-0.145	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:ALA)