FMO DATABASE

FMODB ID: 7M2NK

Calculation Name: 4UUC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UUC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WXH4

Base Structure: X-ray

Registration Date: 2023-09-26

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2320672.378239
FMO2-HF: Nuclear repulsion	2237826.191325
FMO2-HF: Total energy	-82846.186914
FMO2-MP2: Total energy	-83086.065067

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:66:ARG)

Summations of interaction energy for fragment #1(A:66:ARG)

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.
-143.329	-151.192	58.147	-24.407	-25.874	-0.233

Interaction energy analysis for fragmet #1(A:66:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.846

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	68	PRO	0	0.076	0.013	3.354	-10.623	-6.793	0.008	-2.028	-1.810	0.006
4	A	69	LEU	0	0.033	0.031	6.020	-1.499	-1.499	0.000	0.000	0.000	0.000
5	A	70	HIS	0	-0.032	0.002	2.444	-1.901	0.644	3.508	-1.908	-4.145	-0.009
6	A	71	GLU	-1	-0.782	-0.861	1.740	-121.600	-128.150	23.935	-9.162	-8.223	-0.094
7	A	72	ALA	0	-0.037	-0.021	3.183	6.313	5.596	0.058	1.025	-0.365	0.001
8	A	73	ALA	0	-0.020	-0.023	5.517	3.785	3.785	0.000	0.000	0.000	0.000
9	A	74	ALA	0	0.006	0.003	2.308	4.397	4.795	0.949	-0.449	-0.897	-0.002
10	A	75	GLN	0	-0.039	-0.019	4.428	13.387	13.491	-0.001	-0.020	-0.083	0.000
11	A	76	GLY	0	0.041	0.033	6.634	4.224	4.224	0.000	0.000	0.000	0.000
12	A	77	ARG	1	0.857	0.923	8.483	31.891	31.891	0.000	0.000	0.000	0.000
13	A	78	LEU	0	0.052	0.011	10.594	-0.458	-0.458	0.000	0.000	0.000	0.000
14	A	79	LEU	0	0.037	0.016	13.222	0.075	0.075	0.000	0.000	0.000	0.000
15	A	80	ALA	0	0.020	0.025	10.744	0.531	0.531	0.000	0.000	0.000	0.000
16	A	81	LEU	0	0.011	0.007	9.010	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	82	LYS	1	0.932	0.953	11.574	17.807	17.807	0.000	0.000	0.000	0.000
18	A	83	THR	0	-0.010	-0.006	14.933	1.239	1.239	0.000	0.000	0.000	0.000
19	A	84	LEU	0	-0.025	-0.023	9.199	0.438	0.438	0.000	0.000	0.000	0.000
20	A	85	ILE	0	-0.010	-0.014	12.954	0.425	0.425	0.000	0.000	0.000	0.000
21	A	86	ALA	0	-0.013	0.004	14.711	0.838	0.838	0.000	0.000	0.000	0.000
22	A	87	GLN	0	-0.052	-0.022	15.250	1.269	1.269	0.000	0.000	0.000	0.000
23	A	88	GLY	0	0.020	0.026	15.806	0.541	0.541	0.000	0.000	0.000	0.000
24	A	89	VAL	0	-0.077	-0.029	10.011	-0.340	-0.340	0.000	0.000	0.000	0.000
25	A	90	ASN	0	0.018	-0.002	9.485	0.732	0.732	0.000	0.000	0.000	0.000
26	A	91	VAL	0	0.043	0.014	9.034	-2.410	-2.410	0.000	0.000	0.000	0.000
27	A	92	ASN	0	-0.029	-0.031	9.812	-2.416	-2.416	0.000	0.000	0.000	0.000
28	A	93	LEU	0	-0.039	0.004	4.441	0.435	0.536	-0.001	-0.006	-0.094	0.000
29	A	94	VAL	0	-0.033	-0.020	5.846	-2.804	-2.804	0.000	0.000	0.000	0.000
30	A	95	THR	0	0.016	0.005	2.367	0.988	2.811	1.325	-1.221	-1.927	0.001
31	A	96	ILE	0	0.071	0.024	4.839	0.941	0.994	-0.001	-0.012	-0.039	0.000
32	A	97	ASN	0	-0.032	-0.009	6.788	3.330	3.330	0.000	0.000	0.000	0.000
33	A	98	ARG	1	0.969	0.967	8.328	18.712	18.712	0.000	0.000	0.000	0.000
34	A	99	VAL	0	0.000	0.017	5.037	1.189	1.189	0.000	0.000	0.000	0.000
35	A	100	SER	0	0.067	0.016	5.611	-2.129	-2.129	0.000	0.000	0.000	0.000
36	A	101	SER	0	0.082	0.007	5.580	-2.439	-2.439	0.000	0.000	0.000	0.000
37	A	102	LEU	0	0.050	0.038	6.866	-1.212	-1.212	0.000	0.000	0.000	0.000
38	A	103	HIS	0	0.010	0.030	7.394	-1.258	-1.258	0.000	0.000	0.000	0.000
39	A	104	GLU	-1	-0.768	-0.863	1.702	-129.422	-138.872	28.367	-10.626	-8.291	-0.136
40	A	105	ALA	0	0.004	0.008	5.636	1.279	1.279	0.000	0.000	0.000	0.000
41	A	106	CYS	0	-0.052	-0.017	8.132	2.766	2.766	0.000	0.000	0.000	0.000
42	A	107	LEU	0	-0.031	-0.012	6.905	2.077	2.077	0.000	0.000	0.000	0.000
43	A	108	GLY	0	0.014	0.007	8.334	1.215	1.215	0.000	0.000	0.000	0.000
44	A	109	GLY	0	0.007	0.004	9.198	1.882	1.882	0.000	0.000	0.000	0.000
45	A	110	HIS	0	-0.007	0.000	8.170	4.241	4.241	0.000	0.000	0.000	0.000
46	A	111	VAL	0	0.068	0.006	12.111	-0.577	-0.577	0.000	0.000	0.000	0.000
47	A	112	ALA	0	-0.006	0.004	15.103	0.266	0.266	0.000	0.000	0.000	0.000
48	A	113	CYS	0	-0.030	-0.009	10.012	0.715	0.715	0.000	0.000	0.000	0.000
49	A	114	ALA	0	0.044	0.022	12.272	-0.273	-0.273	0.000	0.000	0.000	0.000
50	A	115	LYS	1	0.921	0.964	13.033	14.530	14.530	0.000	0.000	0.000	0.000
51	A	116	ALA	0	-0.014	0.004	14.414	0.638	0.638	0.000	0.000	0.000	0.000
52	A	117	LEU	0	-0.016	-0.002	9.439	0.053	0.053	0.000	0.000	0.000	0.000
53	A	118	LEU	0	-0.018	-0.013	14.091	0.456	0.456	0.000	0.000	0.000	0.000
54	A	119	GLU	-1	-0.904	-0.959	16.889	-15.210	-15.210	0.000	0.000	0.000	0.000
55	A	120	ASN	0	-0.091	-0.053	16.024	1.091	1.091	0.000	0.000	0.000	0.000
56	A	121	GLY	0	0.033	0.024	16.399	-0.351	-0.351	0.000	0.000	0.000	0.000
57	A	122	ALA	0	-0.032	0.000	13.099	-0.261	-0.261	0.000	0.000	0.000	0.000
58	A	123	HIS	0	0.007	0.002	13.352	1.295	1.295	0.000	0.000	0.000	0.000
59	A	124	VAL	0	0.034	0.013	14.780	-1.251	-1.251	0.000	0.000	0.000	0.000
60	A	125	ASN	0	-0.042	-0.018	16.730	-0.285	-0.285	0.000	0.000	0.000	0.000
61	A	126	GLY	0	0.006	0.014	13.900	0.435	0.435	0.000	0.000	0.000	0.000
62	A	127	VAL	0	0.002	-0.004	14.249	-0.713	-0.713	0.000	0.000	0.000	0.000
63	A	128	THR	0	-0.026	-0.008	9.719	0.286	0.286	0.000	0.000	0.000	0.000
64	A	129	VAL	0	-0.014	-0.022	11.327	1.437	1.437	0.000	0.000	0.000	0.000
65	A	130	HIS	0	-0.007	-0.002	10.847	1.849	1.849	0.000	0.000	0.000	0.000
66	A	131	GLY	0	0.045	0.034	14.312	0.657	0.657	0.000	0.000	0.000	0.000
67	A	132	ALA	0	-0.025	-0.002	12.069	0.650	0.650	0.000	0.000	0.000	0.000
68	A	133	THR	0	0.072	0.027	13.436	-0.712	-0.712	0.000	0.000	0.000	0.000
69	A	134	PRO	0	0.000	-0.013	12.366	-0.767	-0.767	0.000	0.000	0.000	0.000
70	A	135	LEU	0	0.080	0.041	13.387	-0.404	-0.404	0.000	0.000	0.000	0.000
71	A	136	PHE	0	0.025	0.012	14.136	0.251	0.251	0.000	0.000	0.000	0.000
72	A	137	ASN	0	0.012	-0.016	9.218	1.592	1.592	0.000	0.000	0.000	0.000
73	A	138	ALA	0	-0.005	0.005	12.764	-0.343	-0.343	0.000	0.000	0.000	0.000
74	A	139	CYS	0	-0.040	-0.010	14.500	0.924	0.924	0.000	0.000	0.000	0.000
75	A	140	CYS	0	-0.090	-0.042	13.101	0.601	0.601	0.000	0.000	0.000	0.000
76	A	141	SER	0	-0.018	-0.012	12.273	1.189	1.189	0.000	0.000	0.000	0.000
77	A	142	GLY	0	0.014	-0.001	14.202	0.585	0.585	0.000	0.000	0.000	0.000
78	A	143	SER	0	-0.003	0.011	15.499	1.071	1.071	0.000	0.000	0.000	0.000
79	A	144	ALA	0	0.102	0.037	17.365	-0.274	-0.274	0.000	0.000	0.000	0.000
80	A	145	ALA	0	-0.011	-0.003	18.562	0.198	0.198	0.000	0.000	0.000	0.000
81	A	146	CYS	0	-0.056	-0.015	14.523	-0.489	-0.489	0.000	0.000	0.000	0.000
82	A	147	VAL	0	0.010	0.000	16.816	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	148	ASN	0	0.035	0.010	19.161	0.504	0.504	0.000	0.000	0.000	0.000
84	A	149	VAL	0	0.009	0.015	17.121	0.226	0.226	0.000	0.000	0.000	0.000
85	A	150	LEU	0	-0.022	-0.023	14.789	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	151	LEU	0	-0.004	-0.009	18.837	0.281	0.281	0.000	0.000	0.000	0.000
87	A	152	GLU	-1	-0.881	-0.931	22.425	-13.035	-13.035	0.000	0.000	0.000	0.000
88	A	153	PHE	0	-0.054	-0.031	19.961	0.294	0.294	0.000	0.000	0.000	0.000
89	A	154	GLY	0	0.024	0.020	21.802	-0.193	-0.193	0.000	0.000	0.000	0.000
90	A	155	ALA	0	-0.051	-0.023	19.470	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	156	LYS	1	0.848	0.904	21.127	13.586	13.586	0.000	0.000	0.000	0.000
92	A	157	ALA	0	0.058	0.022	21.903	-0.527	-0.527	0.000	0.000	0.000	0.000
93	A	158	GLN	0	0.007	0.001	23.600	-0.191	-0.191	0.000	0.000	0.000	0.000
94	A	159	LEU	0	-0.057	-0.023	19.394	0.087	0.087	0.000	0.000	0.000	0.000
95	A	160	GLU	-1	-0.810	-0.898	23.277	-12.453	-12.453	0.000	0.000	0.000	0.000
96	A	161	VAL	0	0.018	-0.009	23.957	-0.409	-0.409	0.000	0.000	0.000	0.000
97	A	162	HIS	0	-0.018	-0.001	22.343	-0.292	-0.292	0.000	0.000	0.000	0.000
98	A	163	LEU	0	-0.044	-0.009	18.243	-0.783	-0.783	0.000	0.000	0.000	0.000
99	A	164	ALA	0	0.013	0.019	17.284	0.573	0.573	0.000	0.000	0.000	0.000
100	A	165	SER	0	0.012	0.005	19.375	0.018	0.018	0.000	0.000	0.000	0.000
101	A	166	PRO	0	0.036	0.002	19.195	-0.171	-0.171	0.000	0.000	0.000	0.000
102	A	167	ILE	0	0.072	0.036	20.385	-0.191	-0.191	0.000	0.000	0.000	0.000
103	A	168	HIS	1	0.817	0.903	23.472	11.783	11.783	0.000	0.000	0.000	0.000
104	A	169	GLU	-1	-0.717	-0.821	17.205	-16.287	-16.287	0.000	0.000	0.000	0.000
105	A	170	ALA	0	0.008	0.002	20.488	-0.117	-0.117	0.000	0.000	0.000	0.000
106	A	171	VAL	0	0.007	0.005	21.332	0.149	0.149	0.000	0.000	0.000	0.000
107	A	172	LYS	1	0.865	0.927	19.319	15.547	15.547	0.000	0.000	0.000	0.000
108	A	173	ARG	1	0.773	0.879	14.449	18.931	18.931	0.000	0.000	0.000	0.000
109	A	174	GLY	0	-0.014	0.001	21.614	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	175	HIS	0	-0.004	0.014	17.671	0.784	0.784	0.000	0.000	0.000	0.000
111	A	176	ARG	1	0.842	0.879	22.819	10.380	10.380	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-0.903	-0.947	24.104	-12.128	-12.128	0.000	0.000	0.000	0.000
113	A	178	CYS	0	-0.025	-0.008	19.367	0.053	0.053	0.000	0.000	0.000	0.000
114	A	179	MET	0	-0.003	0.010	22.888	0.076	0.076	0.000	0.000	0.000	0.000
115	A	180	GLU	-1	-0.788	-0.887	25.516	-9.861	-9.861	0.000	0.000	0.000	0.000
116	A	181	ILE	0	0.010	0.017	23.533	0.260	0.260	0.000	0.000	0.000	0.000
117	A	182	LEU	0	-0.003	-0.004	21.752	0.107	0.107	0.000	0.000	0.000	0.000
118	A	183	LEU	0	-0.022	-0.011	25.865	0.226	0.226	0.000	0.000	0.000	0.000
119	A	184	ALA	0	-0.017	0.002	29.203	0.313	0.313	0.000	0.000	0.000	0.000
120	A	185	ASN	0	-0.103	-0.057	26.775	0.189	0.189	0.000	0.000	0.000	0.000
121	A	186	ASN	0	-0.037	-0.018	28.887	0.096	0.096	0.000	0.000	0.000	0.000
122	A	187	VAL	0	-0.038	-0.005	25.778	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	188	ASN	0	0.007	-0.003	29.200	0.352	0.352	0.000	0.000	0.000	0.000
124	A	189	ILE	0	0.046	0.017	30.963	-0.349	-0.349	0.000	0.000	0.000	0.000
125	A	190	ASP	-1	-0.833	-0.911	32.490	-8.760	-8.760	0.000	0.000	0.000	0.000
126	A	191	HIS	0	-0.061	-0.042	26.742	0.273	0.273	0.000	0.000	0.000	0.000
127	A	192	GLU	-1	-0.806	-0.895	30.104	-9.326	-9.326	0.000	0.000	0.000	0.000
128	A	193	VAL	0	-0.028	-0.009	25.063	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	194	PRO	0	0.053	0.014	28.162	0.111	0.111	0.000	0.000	0.000	0.000
130	A	195	GLN	0	-0.021	-0.012	28.137	-0.332	-0.332	0.000	0.000	0.000	0.000
131	A	196	LEU	0	-0.048	-0.017	23.379	-0.165	-0.165	0.000	0.000	0.000	0.000
132	A	197	GLY	0	0.048	0.023	28.053	0.108	0.108	0.000	0.000	0.000	0.000
133	A	198	THR	0	0.004	-0.001	29.560	-0.456	-0.456	0.000	0.000	0.000	0.000
134	A	199	PRO	0	-0.037	-0.022	28.412	-0.227	-0.227	0.000	0.000	0.000	0.000
135	A	200	LEU	0	0.093	0.050	29.433	-0.199	-0.199	0.000	0.000	0.000	0.000
136	A	201	TYR	0	-0.005	-0.012	30.754	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	202	VAL	0	-0.023	0.002	25.380	-0.094	-0.094	0.000	0.000	0.000	0.000
138	A	203	ALA	0	0.011	-0.005	28.656	-0.170	-0.170	0.000	0.000	0.000	0.000
139	A	204	CYS	0	-0.059	-0.016	29.692	0.091	0.091	0.000	0.000	0.000	0.000
140	A	205	THR	0	-0.043	-0.028	28.954	0.139	0.139	0.000	0.000	0.000	0.000
141	A	206	TYR	0	-0.041	-0.026	24.665	-0.312	-0.312	0.000	0.000	0.000	0.000
142	A	207	GLN	0	-0.003	0.000	28.477	0.137	0.137	0.000	0.000	0.000	0.000
143	A	208	ARG	1	0.863	0.932	23.839	12.293	12.293	0.000	0.000	0.000	0.000
144	A	209	VAL	0	0.064	0.027	29.743	0.055	0.055	0.000	0.000	0.000	0.000
145	A	210	ASP	-1	-0.785	-0.879	30.280	-9.691	-9.691	0.000	0.000	0.000	0.000
146	A	211	CYS	0	-0.077	-0.034	26.886	0.004	0.004	0.000	0.000	0.000	0.000
147	A	212	VAL	0	0.033	0.014	30.495	0.101	0.101	0.000	0.000	0.000	0.000
148	A	213	LYS	1	0.874	0.921	33.582	8.515	8.515	0.000	0.000	0.000	0.000
149	A	214	LYS	1	0.872	0.933	31.626	9.470	9.470	0.000	0.000	0.000	0.000
150	A	215	LEU	0	-0.002	-0.015	30.036	0.076	0.076	0.000	0.000	0.000	0.000
151	A	216	LEU	0	-0.002	0.001	33.996	0.138	0.138	0.000	0.000	0.000	0.000
152	A	217	GLU	-1	-0.864	-0.906	37.213	-8.100	-8.100	0.000	0.000	0.000	0.000
153	A	218	LEU	0	-0.093	-0.045	33.005	0.085	0.085	0.000	0.000	0.000	0.000
154	A	219	GLY	0	-0.003	0.007	37.063	0.018	0.018	0.000	0.000	0.000	0.000
155	A	220	ALA	0	-0.052	-0.016	35.025	0.027	0.027	0.000	0.000	0.000	0.000
156	A	221	SER	0	-0.006	-0.009	36.973	0.279	0.279	0.000	0.000	0.000	0.000
157	A	222	VAL	0	0.021	0.005	38.176	-0.209	-0.209	0.000	0.000	0.000	0.000
158	A	223	ASP	-1	-0.803	-0.909	39.397	-7.374	-7.374	0.000	0.000	0.000	0.000
159	A	224	HIS	0	-0.074	-0.043	36.002	0.104	0.104	0.000	0.000	0.000	0.000
160	A	225	GLY	0	-0.006	-0.009	34.848	-0.209	-0.209	0.000	0.000	0.000	0.000
161	A	226	GLN	0	0.001	-0.006	31.741	-0.203	-0.203	0.000	0.000	0.000	0.000
162	A	227	TRP	0	0.029	0.002	34.418	0.190	0.190	0.000	0.000	0.000	0.000
163	A	228	LEU	0	-0.036	-0.011	37.307	0.131	0.131	0.000	0.000	0.000	0.000
164	A	229	ASP	-1	-0.799	-0.830	36.177	-8.355	-8.355	0.000	0.000	0.000	0.000
165	A	230	THR	0	0.064	0.007	36.962	-0.213	-0.213	0.000	0.000	0.000	0.000
166	A	231	PRO	0	0.055	0.000	35.533	-0.123	-0.123	0.000	0.000	0.000	0.000
167	A	232	LEU	0	0.049	0.031	36.629	-0.123	-0.123	0.000	0.000	0.000	0.000
168	A	233	HIS	0	-0.010	0.027	38.683	-0.112	-0.112	0.000	0.000	0.000	0.000
169	A	234	ALA	0	-0.012	-0.003	33.573	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	235	ALA	0	0.028	0.002	35.363	-0.135	-0.135	0.000	0.000	0.000	0.000
171	A	236	ALA	0	-0.027	-0.011	36.630	0.005	0.005	0.000	0.000	0.000	0.000
172	A	237	ARG	1	0.786	0.868	35.474	8.704	8.704	0.000	0.000	0.000	0.000
173	A	238	GLN	0	-0.081	-0.020	32.486	-0.304	-0.304	0.000	0.000	0.000	0.000
174	A	239	SER	0	-0.026	-0.021	34.955	0.291	0.291	0.000	0.000	0.000	0.000
175	A	240	ASN	0	-0.010	-0.003	34.582	0.233	0.233	0.000	0.000	0.000	0.000
176	A	241	VAL	0	0.059	0.017	36.824	0.063	0.063	0.000	0.000	0.000	0.000
177	A	242	GLU	-1	-0.884	-0.948	36.941	-8.323	-8.323	0.000	0.000	0.000	0.000
178	A	243	VAL	0	0.001	-0.010	34.368	0.059	0.059	0.000	0.000	0.000	0.000
179	A	244	ILE	0	0.004	0.013	37.733	0.079	0.079	0.000	0.000	0.000	0.000
180	A	245	HIS	0	0.038	0.027	40.904	0.190	0.190	0.000	0.000	0.000	0.000
181	A	246	LEU	0	0.016	0.023	37.253	0.096	0.096	0.000	0.000	0.000	0.000
182	A	247	LEU	0	0.032	0.000	37.248	0.068	0.068	0.000	0.000	0.000	0.000
183	A	248	THR	0	-0.041	-0.041	40.980	0.147	0.147	0.000	0.000	0.000	0.000
184	A	249	ASP	-1	-0.867	-0.912	43.833	-6.816	-6.816	0.000	0.000	0.000	0.000
185	A	250	TYR	0	-0.055	-0.020	41.497	0.092	0.092	0.000	0.000	0.000	0.000
186	A	251	GLY	0	-0.004	0.003	43.884	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	252	ALA	0	-0.035	-0.008	42.399	0.025	0.025	0.000	0.000	0.000	0.000
188	A	253	ASN	0	-0.004	-0.006	44.258	0.222	0.222	0.000	0.000	0.000	0.000
189	A	254	LEU	0	0.030	-0.001	45.612	-0.100	-0.100	0.000	0.000	0.000	0.000
190	A	255	LYS	1	0.829	0.932	47.094	6.033	6.033	0.000	0.000	0.000	0.000
191	A	256	ARG	1	0.813	0.919	42.156	7.403	7.403	0.000	0.000	0.000	0.000
192	A	257	ARG	1	0.838	0.885	45.724	6.384	6.384	0.000	0.000	0.000	0.000
193	A	258	ASN	0	0.035	0.014	39.860	0.155	0.155	0.000	0.000	0.000	0.000
194	A	259	ALA	0	0.023	0.005	40.028	0.155	0.155	0.000	0.000	0.000	0.000
195	A	260	GLN	0	-0.045	-0.020	39.026	0.000	0.000	0.000	0.000	0.000	0.000
196	A	261	GLY	0	0.017	0.016	43.183	0.136	0.136	0.000	0.000	0.000	0.000
197	A	262	LYS	1	0.843	0.928	43.286	7.034	7.034	0.000	0.000	0.000	0.000
198	A	263	SER	0	0.024	-0.009	44.482	-0.102	-0.102	0.000	0.000	0.000	0.000
199	A	264	ALA	0	0.062	0.008	42.603	-0.095	-0.095	0.000	0.000	0.000	0.000
200	A	265	LEU	0	0.059	0.026	43.512	-0.122	-0.122	0.000	0.000	0.000	0.000
201	A	266	ASP	-1	-0.820	-0.872	45.617	-6.653	-6.653	0.000	0.000	0.000	0.000
202	A	267	LEU	0	-0.088	-0.039	39.490	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	268	ALA	0	0.014	0.036	41.434	-0.170	-0.170	0.000	0.000	0.000	0.000
204	A	269	ALA	0	0.003	0.009	40.974	0.125	0.125	0.000	0.000	0.000	0.000
205	A	270	PRO	0	0.060	0.020	42.968	0.071	0.071	0.000	0.000	0.000	0.000
206	A	271	LYS	1	0.829	0.909	45.946	6.731	6.731	0.000	0.000	0.000	0.000
207	A	272	SER	0	-0.024	0.003	42.279	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	273	SER	0	0.067	0.010	42.244	0.067	0.067	0.000	0.000	0.000	0.000
209	A	274	VAL	0	0.004	0.011	39.032	0.103	0.103	0.000	0.000	0.000	0.000
210	A	275	GLU	-1	-0.811	-0.910	42.451	-6.606	-6.606	0.000	0.000	0.000	0.000
211	A	276	GLN	0	-0.004	-0.002	45.458	0.028	0.028	0.000	0.000	0.000	0.000
212	A	277	ALA	0	-0.023	-0.016	44.103	0.128	0.128	0.000	0.000	0.000	0.000
213	A	278	LEU	0	0.019	-0.003	42.747	0.086	0.086	0.000	0.000	0.000	0.000
214	A	279	LEU	0	-0.010	-0.004	46.726	0.121	0.121	0.000	0.000	0.000	0.000
215	A	280	LEU	0	-0.071	-0.031	49.179	0.128	0.128	0.000	0.000	0.000	0.000
216	A	281	ARG	1	0.784	0.869	46.461	6.800	6.800	0.000	0.000	0.000	0.000
217	A	282	GLU	-1	-0.927	-0.953	49.976	-6.218	-6.218	0.000	0.000	0.000	0.000
218	A	283	GLY	0	0.005	0.012	51.361	0.107	0.107	0.000	0.000	0.000	0.000
219	A	284	PRO	0	0.030	0.005	54.572	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	285	PRO	0	-0.020	-0.022	57.371	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	286	ALA	0	0.008	0.020	57.719	0.083	0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ARG)