FMO DATABASE

FMODB ID: V5151

Calculation Name: 2X8X-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X8X

Chain ID: X

ChEMBL ID:

UniProt ID: Q8DI03

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	OptH
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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2437206.1209
FMO2-HF: Nuclear repulsion	2346912.969476
FMO2-HF: Total energy	-90293.151424
FMO2-MP2: Total energy	-90563.44921

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(X:67:ASP)

Summations of interaction energy for fragment #1(X:67:ASP)

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.
-32.396	-30.667	-0.013	-0.813	-0.902	0.005

Interaction energy analysis for fragmet #1(X:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.971 / q_NPA : -1.010

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	X	69	PRO	0	-0.047	-0.022	3.823	-0.195	1.384	-0.011	-0.797	-0.771	0.005
4	X	70	LYS	1	0.962	0.963	5.556	-31.904	-31.904	0.000	0.000	0.000	0.000
5	X	71	VAL	0	0.010	0.007	8.284	-1.500	-1.500	0.000	0.000	0.000	0.000
6	X	72	LEU	0	-0.021	-0.008	11.960	0.492	0.492	0.000	0.000	0.000	0.000
7	X	73	ILE	0	-0.038	-0.004	14.239	-0.587	-0.587	0.000	0.000	0.000	0.000
8	X	74	ALA	0	0.025	0.009	16.904	-0.264	-0.264	0.000	0.000	0.000	0.000
9	X	75	GLU	-1	-0.906	-0.971	20.726	10.968	10.968	0.000	0.000	0.000	0.000
10	X	76	VAL	0	0.001	-0.003	18.882	0.613	0.613	0.000	0.000	0.000	0.000
11	X	77	VAL	0	0.000	0.000	21.556	-0.516	-0.516	0.000	0.000	0.000	0.000
12	X	78	VAL	0	0.020	0.008	23.225	0.596	0.596	0.000	0.000	0.000	0.000
13	X	79	GLU	-1	-0.917	-0.962	25.193	10.418	10.418	0.000	0.000	0.000	0.000
14	X	80	GLY	0	0.014	0.001	27.049	0.242	0.242	0.000	0.000	0.000	0.000
15	X	81	ALA	0	-0.044	-0.021	28.089	-0.115	-0.115	0.000	0.000	0.000	0.000
16	X	82	THR	0	-0.001	-0.004	30.147	-0.108	-0.108	0.000	0.000	0.000	0.000
17	X	83	PRO	0	0.032	0.003	31.976	0.256	0.256	0.000	0.000	0.000	0.000
18	X	84	GLU	-1	-0.860	-0.936	32.146	8.877	8.877	0.000	0.000	0.000	0.000
19	X	85	LEU	0	-0.023	-0.012	29.119	0.250	0.250	0.000	0.000	0.000	0.000
20	X	86	GLU	-1	-0.914	-0.949	27.822	10.749	10.749	0.000	0.000	0.000	0.000
21	X	87	GLN	0	0.015	-0.008	26.921	0.414	0.414	0.000	0.000	0.000	0.000
22	X	88	LEU	0	0.001	0.010	25.574	0.423	0.423	0.000	0.000	0.000	0.000
23	X	89	VAL	0	0.022	0.009	22.257	0.539	0.539	0.000	0.000	0.000	0.000
24	X	90	TYR	0	-0.024	-0.011	21.962	0.688	0.688	0.000	0.000	0.000	0.000
25	X	91	GLN	0	-0.041	-0.007	22.067	0.408	0.408	0.000	0.000	0.000	0.000
26	X	92	VAL	0	-0.049	-0.026	20.323	0.372	0.372	0.000	0.000	0.000	0.000
27	X	93	ILE	0	-0.049	0.013	17.287	0.827	0.827	0.000	0.000	0.000	0.000
28	X	94	SER	0	-0.083	-0.064	13.639	0.050	0.050	0.000	0.000	0.000	0.000
29	X	95	THR	0	-0.045	-0.059	14.008	0.392	0.392	0.000	0.000	0.000	0.000
30	X	96	ARG	1	0.824	0.903	15.623	-15.783	-15.783	0.000	0.000	0.000	0.000
31	X	97	PRO	0	0.011	0.000	17.388	0.706	0.706	0.000	0.000	0.000	0.000
32	X	98	GLY	0	0.010	0.004	18.595	-0.248	-0.248	0.000	0.000	0.000	0.000
33	X	99	SER	0	-0.058	-0.012	14.339	0.853	0.853	0.000	0.000	0.000	0.000
34	X	100	THR	0	0.013	-0.010	9.187	-0.296	-0.296	0.000	0.000	0.000	0.000
35	X	101	THR	0	0.013	0.003	9.366	1.920	1.920	0.000	0.000	0.000	0.000
36	X	102	THR	0	0.068	0.006	4.342	0.623	0.689	-0.001	-0.012	-0.052	0.000
37	X	103	ARG	1	0.937	0.960	7.077	-24.517	-24.517	0.000	0.000	0.000	0.000
38	X	104	THR	0	0.045	0.013	4.515	-4.648	-4.564	-0.001	-0.004	-0.079	0.000
39	X	105	GLN	0	0.076	0.063	6.732	1.300	1.300	0.000	0.000	0.000	0.000
40	X	106	LEU	0	0.025	0.038	9.115	-2.107	-2.107	0.000	0.000	0.000	0.000
41	X	107	GLN	0	-0.022	-0.016	10.464	-1.853	-1.853	0.000	0.000	0.000	0.000
42	X	108	GLN	0	0.010	-0.005	7.478	-2.215	-2.215	0.000	0.000	0.000	0.000
43	X	109	ASP	-1	-0.695	-0.810	12.379	18.363	18.363	0.000	0.000	0.000	0.000
44	X	110	THR	0	-0.056	-0.031	15.069	-1.322	-1.322	0.000	0.000	0.000	0.000
45	X	111	ASN	0	0.022	0.003	13.738	-1.624	-1.624	0.000	0.000	0.000	0.000
46	X	112	ALA	0	-0.015	-0.002	16.468	-0.882	-0.882	0.000	0.000	0.000	0.000
47	X	113	ILE	0	0.043	0.021	18.316	-0.839	-0.839	0.000	0.000	0.000	0.000
48	X	114	PHE	0	0.008	0.021	20.143	-0.724	-0.724	0.000	0.000	0.000	0.000
49	X	115	ALA	0	-0.012	0.001	20.465	-0.630	-0.630	0.000	0.000	0.000	0.000
50	X	116	THR	0	-0.041	-0.032	22.273	-0.681	-0.681	0.000	0.000	0.000	0.000
51	X	117	GLY	0	-0.005	0.006	24.999	-0.485	-0.485	0.000	0.000	0.000	0.000
52	X	118	PHE	0	0.040	0.019	27.181	-0.424	-0.424	0.000	0.000	0.000	0.000
53	X	119	PHE	0	-0.023	-0.013	24.993	-0.309	-0.309	0.000	0.000	0.000	0.000
54	X	120	ALA	0	-0.009	0.002	26.524	0.167	0.167	0.000	0.000	0.000	0.000
55	X	121	ASP	-1	-0.938	-0.981	23.774	12.514	12.514	0.000	0.000	0.000	0.000
56	X	122	VAL	0	-0.016	-0.006	19.924	-0.184	-0.184	0.000	0.000	0.000	0.000
57	X	123	ASN	0	-0.041	-0.003	19.357	0.806	0.806	0.000	0.000	0.000	0.000
58	X	124	ALA	0	0.021	0.015	15.853	-0.315	-0.315	0.000	0.000	0.000	0.000
59	X	125	VAL	0	-0.034	-0.027	17.332	0.403	0.403	0.000	0.000	0.000	0.000
60	X	126	PRO	0	0.010	0.013	14.894	-0.394	-0.394	0.000	0.000	0.000	0.000
61	X	127	ARG	1	0.863	0.922	17.892	-13.793	-13.793	0.000	0.000	0.000	0.000
62	X	128	ASP	-1	-0.828	-0.905	19.758	14.466	14.466	0.000	0.000	0.000	0.000
63	X	129	THR	0	-0.086	-0.063	21.994	-0.490	-0.490	0.000	0.000	0.000	0.000
64	X	130	PRO	0	-0.007	-0.020	24.804	0.161	0.161	0.000	0.000	0.000	0.000
65	X	131	LEU	0	-0.012	0.000	24.489	-0.050	-0.050	0.000	0.000	0.000	0.000
66	X	132	GLY	0	0.034	0.032	21.504	0.274	0.274	0.000	0.000	0.000	0.000
67	X	133	VAL	0	0.023	0.028	16.374	-0.162	-0.162	0.000	0.000	0.000	0.000
68	X	134	ARG	1	0.909	0.984	19.504	-11.553	-11.553	0.000	0.000	0.000	0.000
69	X	135	ILE	0	-0.031	-0.018	15.329	0.554	0.554	0.000	0.000	0.000	0.000
70	X	136	THR	0	0.026	0.010	19.018	-0.725	-0.725	0.000	0.000	0.000	0.000
71	X	137	PHE	0	-0.013	-0.015	16.110	0.597	0.597	0.000	0.000	0.000	0.000
72	X	138	VAL	0	0.013	0.007	21.436	-0.508	-0.508	0.000	0.000	0.000	0.000
73	X	139	VAL	0	0.004	0.007	23.380	0.399	0.399	0.000	0.000	0.000	0.000
74	X	140	ARG	1	0.986	0.999	25.592	-10.609	-10.609	0.000	0.000	0.000	0.000
75	X	141	PRO	0	0.046	0.007	28.467	0.227	0.227	0.000	0.000	0.000	0.000
76	X	142	TYR	0	-0.071	-0.018	27.944	-0.229	-0.229	0.000	0.000	0.000	0.000
77	X	143	PRO	0	0.059	0.031	32.505	-0.014	-0.014	0.000	0.000	0.000	0.000
78	X	144	VAL	0	-0.047	-0.018	36.166	0.074	0.074	0.000	0.000	0.000	0.000
79	X	145	LEU	0	-0.019	0.002	38.299	-0.116	-0.116	0.000	0.000	0.000	0.000
80	X	146	ARG	1	0.921	0.942	39.849	-7.427	-7.427	0.000	0.000	0.000	0.000
81	X	147	ALA	0	0.027	0.019	43.027	-0.186	-0.186	0.000	0.000	0.000	0.000
82	X	148	VAL	0	-0.006	0.003	41.399	0.197	0.197	0.000	0.000	0.000	0.000
83	X	149	GLN	0	-0.009	0.005	43.899	-0.290	-0.290	0.000	0.000	0.000	0.000
84	X	150	VAL	0	-0.028	-0.023	44.806	0.198	0.198	0.000	0.000	0.000	0.000
85	X	151	ALA	0	0.010	0.017	46.232	-0.156	-0.156	0.000	0.000	0.000	0.000
86	X	152	GLY	0	-0.011	-0.020	47.345	0.123	0.123	0.000	0.000	0.000	0.000
87	X	153	ASN	0	-0.048	-0.027	49.354	0.029	0.029	0.000	0.000	0.000	0.000
88	X	154	GLN	0	-0.070	-0.055	50.910	-0.146	-0.146	0.000	0.000	0.000	0.000
89	X	155	VAL	0	-0.013	-0.011	52.219	-0.064	-0.064	0.000	0.000	0.000	0.000
90	X	156	LEU	0	-0.051	0.007	46.734	-0.006	-0.006	0.000	0.000	0.000	0.000
91	X	157	THR	0	0.068	0.020	51.344	0.034	0.034	0.000	0.000	0.000	0.000
92	X	158	GLN	0	0.040	-0.007	47.741	0.133	0.133	0.000	0.000	0.000	0.000
93	X	159	GLU	-1	-0.908	-0.969	50.366	5.916	5.916	0.000	0.000	0.000	0.000
94	X	160	LYS	1	0.932	0.990	48.545	-6.348	-6.348	0.000	0.000	0.000	0.000
95	X	161	VAL	0	0.014	0.002	45.205	0.150	0.150	0.000	0.000	0.000	0.000
96	X	162	ASN	0	0.019	0.004	46.133	0.278	0.278	0.000	0.000	0.000	0.000
97	X	163	GLU	-1	-0.919	-0.962	47.263	6.363	6.363	0.000	0.000	0.000	0.000
98	X	164	ILE	0	-0.084	-0.039	42.761	0.117	0.117	0.000	0.000	0.000	0.000
99	X	165	PHE	0	-0.004	-0.020	39.196	0.203	0.203	0.000	0.000	0.000	0.000
100	X	166	ALA	0	0.040	0.031	42.912	0.117	0.117	0.000	0.000	0.000	0.000
101	X	167	PRO	0	-0.034	-0.024	41.656	0.050	0.050	0.000	0.000	0.000	0.000
102	X	168	GLN	0	-0.035	-0.017	37.609	0.259	0.259	0.000	0.000	0.000	0.000
103	X	169	ILE	0	-0.013	0.021	39.937	0.129	0.129	0.000	0.000	0.000	0.000
104	X	170	GLY	0	-0.030	-0.019	41.989	-0.071	-0.071	0.000	0.000	0.000	0.000
105	X	171	ARG	1	0.872	0.912	36.596	-8.224	-8.224	0.000	0.000	0.000	0.000
106	X	172	THR	0	-0.026	-0.002	32.177	-0.156	-0.156	0.000	0.000	0.000	0.000
107	X	173	LEU	0	0.014	0.015	33.914	0.031	0.031	0.000	0.000	0.000	0.000
108	X	174	ASN	0	0.049	0.008	29.170	0.310	0.310	0.000	0.000	0.000	0.000
109	X	175	LEU	0	0.019	-0.007	29.399	-0.233	-0.233	0.000	0.000	0.000	0.000
110	X	176	ARG	1	0.869	0.933	24.200	-12.013	-12.013	0.000	0.000	0.000	0.000
111	X	177	GLU	-1	-0.886	-0.946	30.955	8.802	8.802	0.000	0.000	0.000	0.000
112	X	178	LEU	0	0.016	0.010	34.353	-0.276	-0.276	0.000	0.000	0.000	0.000
113	X	179	GLN	0	-0.003	-0.004	32.280	-0.143	-0.143	0.000	0.000	0.000	0.000
114	X	180	ALA	0	0.020	0.006	34.757	-0.182	-0.182	0.000	0.000	0.000	0.000
115	X	181	GLY	0	-0.069	-0.053	36.447	-0.261	-0.261	0.000	0.000	0.000	0.000
116	X	182	ILE	0	0.038	0.021	36.144	-0.248	-0.248	0.000	0.000	0.000	0.000
117	X	183	GLU	-1	-0.859	-0.938	36.290	8.425	8.425	0.000	0.000	0.000	0.000
118	X	184	LYS	1	0.894	0.970	39.281	-8.058	-8.058	0.000	0.000	0.000	0.000
119	X	185	ILE	0	0.009	0.020	42.241	-0.218	-0.218	0.000	0.000	0.000	0.000
120	X	186	ASN	0	0.033	0.010	39.470	-0.343	-0.343	0.000	0.000	0.000	0.000
121	X	187	THR	0	-0.036	-0.019	42.166	-0.063	-0.063	0.000	0.000	0.000	0.000
122	X	188	PHE	0	-0.016	0.002	44.622	-0.145	-0.145	0.000	0.000	0.000	0.000
123	X	189	TYR	0	-0.034	-0.052	45.643	-0.113	-0.113	0.000	0.000	0.000	0.000
124	X	190	ARG	1	0.926	0.962	41.802	-7.576	-7.576	0.000	0.000	0.000	0.000
125	X	191	ASP	-1	-0.900	-0.949	47.499	6.748	6.748	0.000	0.000	0.000	0.000
126	X	192	ASN	0	-0.083	-0.034	49.700	-0.247	-0.247	0.000	0.000	0.000	0.000
127	X	193	GLY	0	-0.008	0.007	51.534	-0.145	-0.145	0.000	0.000	0.000	0.000
128	X	194	TYR	0	0.004	0.013	50.677	-0.085	-0.085	0.000	0.000	0.000	0.000
129	X	195	ILE	0	-0.018	-0.034	49.034	0.127	0.127	0.000	0.000	0.000	0.000
130	X	196	LEU	0	-0.028	-0.015	47.501	0.116	0.116	0.000	0.000	0.000	0.000
131	X	197	GLY	0	-0.001	0.030	46.611	0.088	0.088	0.000	0.000	0.000	0.000
132	X	198	GLN	0	-0.039	-0.027	40.876	0.058	0.058	0.000	0.000	0.000	0.000
133	X	199	VAL	0	-0.001	-0.009	39.594	-0.123	-0.123	0.000	0.000	0.000	0.000
134	X	200	VAL	0	-0.042	-0.011	40.097	0.118	0.118	0.000	0.000	0.000	0.000
135	X	201	GLY	0	-0.025	-0.020	38.071	-0.084	-0.084	0.000	0.000	0.000	0.000
136	X	202	THR	0	-0.017	-0.013	33.193	0.119	0.119	0.000	0.000	0.000	0.000
137	X	203	PRO	0	-0.006	-0.003	34.479	-0.206	-0.206	0.000	0.000	0.000	0.000
138	X	204	GLN	0	-0.015	0.000	36.006	0.052	0.052	0.000	0.000	0.000	0.000
139	X	205	VAL	0	-0.013	-0.013	34.248	-0.155	-0.155	0.000	0.000	0.000	0.000
140	X	206	ASP	-1	-0.853	-0.910	37.008	7.811	7.811	0.000	0.000	0.000	0.000
141	X	207	PRO	0	-0.044	-0.048	37.652	0.079	0.079	0.000	0.000	0.000	0.000
142	X	208	ASP	-1	-0.901	-0.949	38.661	7.261	7.261	0.000	0.000	0.000	0.000
143	X	209	GLY	0	-0.019	-0.013	39.399	-0.101	-0.101	0.000	0.000	0.000	0.000
144	X	210	VAL	0	0.020	0.036	40.463	-0.049	-0.049	0.000	0.000	0.000	0.000
145	X	211	VAL	0	-0.006	-0.011	38.110	0.157	0.157	0.000	0.000	0.000	0.000
146	X	212	THR	0	0.020	0.022	40.788	-0.287	-0.287	0.000	0.000	0.000	0.000
147	X	213	LEU	0	-0.002	-0.004	39.154	0.250	0.250	0.000	0.000	0.000	0.000
148	X	214	GLN	0	0.061	0.041	41.526	-0.375	-0.375	0.000	0.000	0.000	0.000
149	X	215	VAL	0	-0.006	0.002	43.022	0.195	0.195	0.000	0.000	0.000	0.000
150	X	216	ALA	0	-0.030	-0.007	45.526	-0.124	-0.124	0.000	0.000	0.000	0.000
151	X	217	GLU	-1	-0.678	-0.822	47.078	6.308	6.308	0.000	0.000	0.000	0.000
152	X	218	GLY	0	0.066	0.033	49.617	-0.017	-0.017	0.000	0.000	0.000	0.000
153	X	219	VAL	0	-0.070	-0.032	51.222	-0.102	-0.102	0.000	0.000	0.000	0.000
154	X	220	VAL	0	0.043	0.033	54.442	0.082	0.082	0.000	0.000	0.000	0.000
155	X	221	GLU	-1	-0.855	-0.922	55.497	5.742	5.742	0.000	0.000	0.000	0.000
156	X	222	GLN	0	-0.034	-0.032	58.197	-0.045	-0.045	0.000	0.000	0.000	0.000
157	X	223	VAL	0	0.031	0.015	59.743	0.094	0.094	0.000	0.000	0.000	0.000
158	X	224	THR	0	-0.054	-0.024	60.736	-0.112	-0.112	0.000	0.000	0.000	0.000
159	X	225	TYR	0	0.016	-0.004	62.870	0.030	0.030	0.000	0.000	0.000	0.000
160	X	226	ARG	1	0.879	0.943	57.985	-5.544	-5.544	0.000	0.000	0.000	0.000
161	X	227	PHE	0	0.028	0.007	65.125	0.022	0.022	0.000	0.000	0.000	0.000
162	X	228	LEU	0	-0.010	-0.005	62.473	0.014	0.014	0.000	0.000	0.000	0.000
163	X	229	ASN	0	0.023	0.008	67.112	0.003	0.003	0.000	0.000	0.000	0.000
164	X	230	LYS	1	0.967	0.966	65.439	-4.853	-4.853	0.000	0.000	0.000	0.000
165	X	231	GLU	-1	-0.946	-0.983	65.817	4.879	4.879	0.000	0.000	0.000	0.000
166	X	232	GLY	0	-0.037	-0.012	63.067	0.095	0.095	0.000	0.000	0.000	0.000
167	X	233	GLU	-1	-0.904	-0.936	63.302	5.249	5.249	0.000	0.000	0.000	0.000
168	X	234	PRO	0	-0.012	-0.006	64.669	-0.066	-0.066	0.000	0.000	0.000	0.000
169	X	235	THR	0	-0.037	-0.012	67.366	-0.085	-0.085	0.000	0.000	0.000	0.000
170	X	236	LYS	1	0.902	0.950	70.888	-4.198	-4.198	0.000	0.000	0.000	0.000
171	X	237	GLN	0	-0.011	0.002	71.721	0.027	0.027	0.000	0.000	0.000	0.000
172	X	238	ARG	1	0.825	0.896	73.433	-4.382	-4.382	0.000	0.000	0.000	0.000
173	X	239	THR	0	-0.018	0.006	72.711	-0.083	-0.083	0.000	0.000	0.000	0.000
174	X	240	ARG	1	0.949	0.959	74.597	-4.098	-4.098	0.000	0.000	0.000	0.000
175	X	241	ASP	-1	-0.765	-0.883	71.439	4.600	4.600	0.000	0.000	0.000	0.000
176	X	242	PHE	0	-0.042	-0.032	72.065	0.027	0.027	0.000	0.000	0.000	0.000
177	X	243	VAL	0	-0.067	-0.026	73.693	0.004	0.004	0.000	0.000	0.000	0.000
178	X	244	ILE	0	0.069	0.038	68.024	0.004	0.004	0.000	0.000	0.000	0.000
179	X	245	SER	0	0.012	0.003	68.732	0.024	0.024	0.000	0.000	0.000	0.000
180	X	246	ARG	1	0.936	0.957	69.500	-4.238	-4.238	0.000	0.000	0.000	0.000
181	X	247	GLU	-1	-0.881	-0.937	69.764	4.479	4.479	0.000	0.000	0.000	0.000
182	X	248	MET	0	-0.116	-0.018	63.085	0.052	0.052	0.000	0.000	0.000	0.000
183	X	249	ASP	-1	-0.849	-0.919	64.087	4.892	4.892	0.000	0.000	0.000	0.000
184	X	250	THR	0	-0.128	-0.081	59.549	0.098	0.098	0.000	0.000	0.000	0.000
185	X	251	GLN	0	-0.051	-0.043	62.157	-0.041	-0.041	0.000	0.000	0.000	0.000
186	X	252	PRO	0	-0.015	-0.025	61.053	0.087	0.087	0.000	0.000	0.000	0.000
187	X	253	GLY	0	-0.026	-0.010	59.545	-0.069	-0.069	0.000	0.000	0.000	0.000
188	X	254	VAL	0	-0.016	0.024	58.717	0.041	0.041	0.000	0.000	0.000	0.000
189	X	255	VAL	0	-0.028	-0.018	53.008	0.066	0.066	0.000	0.000	0.000	0.000
190	X	256	LEU	0	0.038	0.010	52.798	-0.065	-0.065	0.000	0.000	0.000	0.000
191	X	257	ASN	0	0.024	-0.004	53.844	0.096	0.096	0.000	0.000	0.000	0.000
192	X	258	GLN	0	-0.003	-0.002	52.422	-0.201	-0.201	0.000	0.000	0.000	0.000
193	X	259	LYS	1	0.955	0.961	54.759	-5.926	-5.926	0.000	0.000	0.000	0.000
194	X	260	THR	0	0.052	0.028	58.107	-0.056	-0.056	0.000	0.000	0.000	0.000
195	X	261	VAL	0	0.048	0.031	57.069	-0.080	-0.080	0.000	0.000	0.000	0.000
196	X	262	GLN	0	-0.058	-0.021	57.316	-0.114	-0.114	0.000	0.000	0.000	0.000
197	X	263	ALA	0	-0.027	-0.023	60.604	-0.077	-0.077	0.000	0.000	0.000	0.000
198	X	264	ASP	-1	-0.693	-0.827	62.995	5.033	5.033	0.000	0.000	0.000	0.000
199	X	265	LEU	0	-0.010	-0.010	60.009	-0.081	-0.081	0.000	0.000	0.000	0.000
200	X	266	ARG	1	0.912	0.958	61.238	-5.228	-5.228	0.000	0.000	0.000	0.000
201	X	267	ARG	1	0.893	0.939	65.669	-4.924	-4.924	0.000	0.000	0.000	0.000
202	X	268	LEU	0	-0.012	-0.010	65.602	-0.072	-0.072	0.000	0.000	0.000	0.000
203	X	269	PHE	0	-0.071	-0.037	66.777	-0.064	-0.064	0.000	0.000	0.000	0.000
204	X	270	GLU	-1	-0.962	-0.986	69.372	4.574	4.574	0.000	0.000	0.000	0.000
205	X	271	LEU	0	-0.054	-0.007	72.029	-0.087	-0.087	0.000	0.000	0.000	0.000
206	X	272	GLY	0	0.001	0.013	73.124	-0.068	-0.068	0.000	0.000	0.000	0.000
207	X	273	LEU	0	-0.042	-0.024	73.199	-0.052	-0.052	0.000	0.000	0.000	0.000
208	X	274	PHE	0	-0.024	-0.032	68.892	-0.025	-0.025	0.000	0.000	0.000	0.000
209	X	275	GLU	-1	-0.941	-0.968	69.332	4.561	4.561	0.000	0.000	0.000	0.000
210	X	276	ASP	-1	-0.888	-0.949	62.789	5.297	5.297	0.000	0.000	0.000	0.000
211	X	277	VAL	0	-0.006	-0.008	62.929	-0.059	-0.059	0.000	0.000	0.000	0.000
212	X	278	GLN	0	-0.052	-0.020	58.247	0.159	0.159	0.000	0.000	0.000	0.000
213	X	279	VAL	0	0.004	0.001	56.455	-0.039	-0.039	0.000	0.000	0.000	0.000
214	X	280	ALA	0	-0.012	-0.004	54.867	0.103	0.103	0.000	0.000	0.000	0.000
215	X	281	LEU	0	-0.031	-0.017	51.356	-0.084	-0.084	0.000	0.000	0.000	0.000
216	X	282	GLU	-1	-0.836	-0.917	52.314	5.940	5.940	0.000	0.000	0.000	0.000
217	X	283	PRO	0	0.007	0.002	49.093	-0.045	-0.045	0.000	0.000	0.000	0.000
218	X	284	GLY	0	-0.009	-0.016	51.349	-0.103	-0.103	0.000	0.000	0.000	0.000
219	X	285	GLN	0	-0.009	-0.014	52.617	0.147	0.147	0.000	0.000	0.000	0.000
220	X	286	ASN	0	0.003	0.009	50.314	0.239	0.239	0.000	0.000	0.000	0.000
221	X	287	PRO	0	0.024	0.013	47.363	-0.020	-0.020	0.000	0.000	0.000	0.000
222	X	288	ARG	1	0.859	0.924	43.671	-7.041	-7.041	0.000	0.000	0.000	0.000
223	X	289	ARG	1	0.859	0.941	48.481	-5.946	-5.946	0.000	0.000	0.000	0.000
224	X	290	VAL	0	0.007	0.019	51.364	0.072	0.072	0.000	0.000	0.000	0.000
225	X	291	ASN	0	0.064	0.036	53.750	-0.196	-0.196	0.000	0.000	0.000	0.000
226	X	292	LEU	0	0.015	0.003	56.175	0.091	0.091	0.000	0.000	0.000	0.000
227	X	293	ILE	0	-0.038	-0.015	57.132	-0.135	-0.135	0.000	0.000	0.000	0.000
228	X	294	LEU	0	0.006	0.002	59.377	0.051	0.051	0.000	0.000	0.000	0.000
229	X	295	ASN	0	-0.014	-0.005	58.655	-0.110	-0.110	0.000	0.000	0.000	0.000
230	X	296	ILE	0	0.005	0.002	62.646	0.009	0.009	0.000	0.000	0.000	0.000
231	X	297	LYS	1	0.945	0.988	62.648	-5.178	-5.178	0.000	0.000	0.000	0.000
232	X	298	GLU	-1	-0.760	-0.890	68.184	4.450	4.450	0.000	0.000	0.000	0.000
233	X	299	ARG	1	0.921	0.975	71.814	-4.262	-4.262	0.000	0.000	0.000	0.000
234	X	300	ASN	0	-0.031	-0.025	74.240	-0.024	-0.024	0.000	0.000	0.000	0.000
235	X	301	THR	0	-0.013	0.005	76.601	-0.021	-0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(X:67:ASP)