FMO DATABASE

FMODB ID: G5RJ1

Calculation Name: 1RAJ-A-Xray372

Preferred Name: Poliovirus type 1 polyprotein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1RAJ

Chain ID: A

ChEMBL ID: CHEMBL5127

UniProt ID: P03300

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	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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3414786.608583
FMO2-HF: Nuclear repulsion	3310835.120392
FMO2-HF: Total energy	-103951.488191
FMO2-MP2: Total energy	-104253.490536

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:70:VAL)

Summations of interaction energy for fragment #1(A:70:VAL)

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.
-8.177	-6.979	22.452	-8.615	-15.034	-0.045

Interaction energy analysis for fragmet #1(A:70:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.037

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	72	GLU	-1	-0.875	-0.971	2.847	-6.350	-3.028	0.281	-1.792	-1.812	-0.006
4	A	73	TYR	0	0.010	0.012	5.610	0.016	0.016	0.000	0.000	0.000	0.000
5	A	74	MET	0	0.014	0.014	2.587	0.147	-0.877	8.241	-3.694	-3.523	-0.024
6	A	75	LYS	1	0.899	0.959	2.559	1.896	2.835	0.358	-0.266	-1.031	-0.001
7	A	76	GLU	-1	-0.872	-0.926	4.346	-0.272	-0.202	0.000	-0.022	-0.048	0.000
8	A	77	ALA	0	-0.027	-0.005	6.558	0.180	0.180	0.000	0.000	0.000	0.000
9	A	78	VAL	0	-0.045	-0.038	3.944	0.024	0.159	0.000	-0.020	-0.115	0.000
10	A	79	ASP	-1	-0.901	-0.956	7.092	-0.866	-0.866	0.000	0.000	0.000	0.000
11	A	80	HIS	0	0.043	0.039	9.797	0.082	0.082	0.000	0.000	0.000	0.000
12	A	81	TYR	0	0.001	-0.042	10.320	0.082	0.082	0.000	0.000	0.000	0.000
13	A	82	ALA	0	-0.017	-0.016	10.626	0.067	0.067	0.000	0.000	0.000	0.000
14	A	83	GLY	0	0.008	-0.002	12.385	0.061	0.061	0.000	0.000	0.000	0.000
15	A	84	GLN	0	-0.004	-0.003	14.848	0.042	0.042	0.000	0.000	0.000	0.000
16	A	85	LEU	0	-0.055	-0.038	13.689	0.042	0.042	0.000	0.000	0.000	0.000
17	A	86	MET	0	-0.026	0.007	14.835	0.030	0.030	0.000	0.000	0.000	0.000
18	A	87	SER	0	-0.048	-0.018	18.240	0.031	0.031	0.000	0.000	0.000	0.000
19	A	88	LEU	0	-0.053	-0.027	19.614	0.021	0.021	0.000	0.000	0.000	0.000
20	A	89	ASP	-1	-0.967	-0.966	21.871	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	90	ILE	0	-0.039	-0.022	18.906	0.020	0.020	0.000	0.000	0.000	0.000
22	A	91	ASN	0	-0.060	-0.046	22.506	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	92	THR	0	0.020	-0.002	19.749	0.005	0.005	0.000	0.000	0.000	0.000
24	A	93	GLU	-1	-0.959	-0.953	21.598	-0.136	-0.136	0.000	0.000	0.000	0.000
25	A	192	GLY	0	0.007	0.004	21.295	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	193	ASN	0	0.022	-0.014	22.896	0.019	0.019	0.000	0.000	0.000	0.000
27	A	194	LEU	0	0.057	0.038	16.317	0.005	0.005	0.000	0.000	0.000	0.000
28	A	195	TYR	0	0.011	-0.012	18.588	0.011	0.011	0.000	0.000	0.000	0.000
29	A	196	ALA	0	0.028	0.022	22.489	0.009	0.009	0.000	0.000	0.000	0.000
30	A	197	ALA	0	0.031	0.024	21.937	0.008	0.008	0.000	0.000	0.000	0.000
31	A	198	PHE	0	0.053	-0.004	16.316	0.010	0.010	0.000	0.000	0.000	0.000
32	A	199	HIS	0	-0.095	-0.051	22.394	0.017	0.017	0.000	0.000	0.000	0.000
33	A	200	LYS	1	0.916	0.961	25.759	0.103	0.103	0.000	0.000	0.000	0.000
34	A	201	ASN	0	-0.040	-0.006	23.680	0.009	0.009	0.000	0.000	0.000	0.000
35	A	202	PRO	0	-0.022	0.027	23.637	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	203	GLY	0	0.027	-0.017	22.983	0.007	0.007	0.000	0.000	0.000	0.000
37	A	204	VAL	0	0.012	0.008	21.042	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	205	ILE	0	0.017	0.030	20.015	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	206	THR	0	0.020	0.009	18.365	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	207	GLY	0	0.065	0.056	17.252	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	208	SER	0	-0.014	0.011	18.324	0.019	0.019	0.000	0.000	0.000	0.000
42	A	209	ALA	0	0.048	0.019	20.300	0.000	0.000	0.000	0.000	0.000	0.000
43	A	210	VAL	0	-0.066	-0.044	20.640	0.010	0.010	0.000	0.000	0.000	0.000
44	A	211	GLY	0	-0.024	-0.012	23.848	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	212	CYS	0	-0.054	0.003	27.027	0.000	0.000	0.000	0.000	0.000	0.000
46	A	213	ASP	-1	-0.831	-0.930	28.718	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	214	PRO	0	-0.028	-0.024	30.726	0.000	0.000	0.000	0.000	0.000	0.000
48	A	215	ASP	-1	-0.843	-0.898	32.739	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	216	LEU	0	0.033	0.023	34.915	0.000	0.000	0.000	0.000	0.000	0.000
50	A	217	PHE	0	-0.033	-0.043	25.900	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	218	TRP	0	0.035	0.007	28.781	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	219	SER	0	0.004	0.016	32.790	0.002	0.002	0.000	0.000	0.000	0.000
53	A	220	LYS	1	0.921	0.976	29.018	0.070	0.070	0.000	0.000	0.000	0.000
54	A	221	ILE	0	0.000	0.000	27.093	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	222	PRO	0	0.006	-0.005	28.647	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	223	VAL	0	-0.025	0.001	30.662	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	224	LEU	0	-0.094	-0.049	25.721	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	225	MET	0	-0.070	-0.022	23.757	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	226	GLU	-1	-0.858	-0.940	23.666	-0.084	-0.084	0.000	0.000	0.000	0.000
60	A	227	GLU	-1	-0.963	-0.993	26.354	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	228	LYS	1	0.860	0.949	26.104	0.014	0.014	0.000	0.000	0.000	0.000
62	A	229	LEU	0	0.022	0.004	25.117	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	230	PHE	0	-0.018	-0.015	18.113	0.010	0.010	0.000	0.000	0.000	0.000
64	A	231	ALA	0	0.014	0.006	21.970	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	232	PHE	0	-0.051	-0.039	16.249	0.010	0.010	0.000	0.000	0.000	0.000
66	A	233	ASP	-1	-0.769	-0.847	21.457	0.097	0.097	0.000	0.000	0.000	0.000
67	A	234	TYR	0	-0.003	-0.026	14.364	0.053	0.053	0.000	0.000	0.000	0.000
68	A	235	THR	0	-0.030	-0.013	19.114	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	236	GLY	0	-0.029	-0.022	18.742	0.034	0.034	0.000	0.000	0.000	0.000
70	A	237	TYR	0	0.021	0.018	13.218	0.054	0.054	0.000	0.000	0.000	0.000
71	A	238	ASP	-1	-0.841	-0.940	14.398	0.167	0.167	0.000	0.000	0.000	0.000
72	A	239	ALA	0	-0.062	-0.034	14.346	0.030	0.030	0.000	0.000	0.000	0.000
73	A	240	SER	0	-0.048	-0.039	13.987	0.044	0.044	0.000	0.000	0.000	0.000
74	A	241	LEU	0	-0.029	0.017	10.327	0.152	0.152	0.000	0.000	0.000	0.000
75	A	242	SER	0	0.041	0.020	6.603	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	243	PRO	0	0.024	-0.024	6.359	-0.133	-0.133	0.000	0.000	0.000	0.000
77	A	244	ALA	0	0.023	0.028	2.693	-1.538	-0.532	0.719	-0.449	-1.276	0.003
78	A	245	TRP	0	0.066	0.039	2.525	-2.541	-1.927	1.575	-0.562	-1.627	-0.013
79	A	246	PHE	0	0.000	0.005	4.983	-0.448	-0.405	-0.001	-0.004	-0.038	0.000
80	A	247	GLU	-1	-0.954	-0.971	2.320	-1.627	-1.788	2.628	-0.696	-1.770	-0.003
81	A	248	ALA	0	0.052	-0.007	3.163	-1.192	-0.366	0.087	-0.239	-0.673	-0.001
82	A	249	LEU	0	-0.039	-0.026	4.185	0.146	0.229	0.003	-0.027	-0.059	0.000
83	A	250	LYS	1	0.911	0.947	6.460	0.455	0.455	0.000	0.000	0.000	0.000
84	A	251	MET	0	0.049	0.055	2.037	2.422	-2.233	8.561	-0.844	-3.062	0.000
85	A	252	VAL	0	-0.025	-0.008	7.316	0.120	0.120	0.000	0.000	0.000	0.000
86	A	253	LEU	0	-0.092	-0.052	9.600	0.098	0.098	0.000	0.000	0.000	0.000
87	A	254	GLU	-1	-1.023	-0.995	9.622	-0.795	-0.795	0.000	0.000	0.000	0.000
88	A	255	LYS	1	0.874	0.954	8.469	0.953	0.953	0.000	0.000	0.000	0.000
89	A	293	THR	0	0.046	0.013	17.514	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	294	SER	0	0.052	0.023	17.124	0.004	0.004	0.000	0.000	0.000	0.000
91	A	295	ILE	0	0.030	0.017	17.366	0.001	0.001	0.000	0.000	0.000	0.000
92	A	296	PHE	0	0.023	0.010	13.443	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	297	ASN	0	0.027	0.019	13.097	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	298	SER	0	0.036	0.025	14.127	0.015	0.015	0.000	0.000	0.000	0.000
95	A	299	MET	0	-0.036	0.012	12.288	0.000	0.000	0.000	0.000	0.000	0.000
96	A	300	ILE	0	0.016	0.007	8.956	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	301	ASN	0	0.021	0.019	10.481	0.018	0.018	0.000	0.000	0.000	0.000
98	A	302	ASN	0	-0.056	-0.056	12.821	0.000	0.000	0.000	0.000	0.000	0.000
99	A	303	LEU	0	-0.001	0.025	6.448	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	304	ILE	0	0.016	0.006	8.936	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	305	ILE	0	0.014	0.012	10.339	0.024	0.024	0.000	0.000	0.000	0.000
102	A	306	ARG	1	0.797	0.884	10.251	0.314	0.314	0.000	0.000	0.000	0.000
103	A	307	THR	0	0.011	0.001	6.716	-0.092	-0.092	0.000	0.000	0.000	0.000
104	A	308	LEU	0	-0.037	-0.034	9.370	0.072	0.072	0.000	0.000	0.000	0.000
105	A	309	LEU	0	0.013	0.013	11.883	0.018	0.018	0.000	0.000	0.000	0.000
106	A	310	LEU	0	-0.014	-0.005	9.672	0.028	0.028	0.000	0.000	0.000	0.000
107	A	311	LYS	1	0.844	0.952	8.252	-0.941	-0.941	0.000	0.000	0.000	0.000
108	A	312	THR	0	-0.022	-0.011	12.580	0.061	0.061	0.000	0.000	0.000	0.000
109	A	313	TYR	0	0.010	0.016	16.002	0.006	0.006	0.000	0.000	0.000	0.000
110	A	314	LYS	1	0.938	0.968	16.581	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	315	GLY	0	-0.014	-0.020	18.551	0.009	0.009	0.000	0.000	0.000	0.000
112	A	316	ILE	0	-0.031	0.000	16.082	0.009	0.009	0.000	0.000	0.000	0.000
113	A	317	ASP	-1	-0.828	-0.915	16.891	-0.218	-0.218	0.000	0.000	0.000	0.000
114	A	318	LEU	0	0.021	-0.017	11.924	0.024	0.024	0.000	0.000	0.000	0.000
115	A	319	ASP	-1	-0.886	-0.921	16.553	-0.243	-0.243	0.000	0.000	0.000	0.000
116	A	320	HIS	0	-0.069	-0.046	19.248	0.020	0.020	0.000	0.000	0.000	0.000
117	A	321	LEU	0	-0.021	-0.004	15.393	0.023	0.023	0.000	0.000	0.000	0.000
118	A	322	LYS	1	0.853	0.959	19.246	0.113	0.113	0.000	0.000	0.000	0.000
119	A	323	MET	0	-0.009	0.004	15.543	0.012	0.012	0.000	0.000	0.000	0.000
120	A	324	ILE	0	-0.028	-0.015	19.843	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	325	ALA	0	0.023	0.007	17.461	0.018	0.018	0.000	0.000	0.000	0.000
122	A	326	TYR	0	-0.027	-0.024	19.456	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	327	GLY	0	-0.061	-0.048	17.744	0.016	0.016	0.000	0.000	0.000	0.000
124	A	328	ASP	-1	-0.884	-0.954	17.088	0.087	0.087	0.000	0.000	0.000	0.000
125	A	329	ASP	-1	-0.793	-0.885	18.129	0.042	0.042	0.000	0.000	0.000	0.000
126	A	330	VAL	0	-0.020	-0.040	18.274	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	331	ILE	0	-0.005	0.034	20.931	0.012	0.012	0.000	0.000	0.000	0.000
128	A	332	ALA	0	0.009	-0.017	19.760	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	333	SER	0	0.015	0.011	21.314	0.008	0.008	0.000	0.000	0.000	0.000
130	A	334	TYR	0	0.030	0.014	19.709	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	335	PRO	0	0.015	0.014	22.947	0.012	0.012	0.000	0.000	0.000	0.000
132	A	336	HIS	0	-0.025	-0.003	24.268	0.011	0.011	0.000	0.000	0.000	0.000
133	A	337	GLU	-1	-0.889	-0.960	24.772	0.027	0.027	0.000	0.000	0.000	0.000
134	A	338	VAL	0	-0.024	0.001	19.750	0.002	0.002	0.000	0.000	0.000	0.000
135	A	339	ASP	-1	-0.854	-0.931	22.209	0.077	0.077	0.000	0.000	0.000	0.000
136	A	340	ALA	0	0.018	-0.002	20.086	0.016	0.016	0.000	0.000	0.000	0.000
137	A	341	SER	0	-0.005	0.002	19.991	0.030	0.030	0.000	0.000	0.000	0.000
138	A	342	LEU	0	-0.006	-0.011	19.677	0.032	0.032	0.000	0.000	0.000	0.000
139	A	343	LEU	0	-0.009	-0.004	15.719	0.035	0.035	0.000	0.000	0.000	0.000
140	A	344	ALA	0	0.023	-0.013	15.454	0.055	0.055	0.000	0.000	0.000	0.000
141	A	345	GLN	0	-0.090	-0.039	16.440	0.089	0.089	0.000	0.000	0.000	0.000
142	A	346	SER	0	0.041	0.011	12.490	0.078	0.078	0.000	0.000	0.000	0.000
143	A	347	GLY	0	0.036	0.021	11.867	0.132	0.132	0.000	0.000	0.000	0.000
144	A	348	LYS	1	0.911	0.959	12.237	-0.248	-0.248	0.000	0.000	0.000	0.000
145	A	349	ASP	-1	-0.958	-0.964	10.188	0.854	0.854	0.000	0.000	0.000	0.000
146	A	350	TYR	0	-0.117	-0.112	4.985	0.290	0.290	0.000	0.000	0.000	0.000
147	A	351	GLY	0	-0.042	-0.020	9.233	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	352	LEU	0	-0.011	0.003	10.705	-0.145	-0.145	0.000	0.000	0.000	0.000
149	A	353	THR	0	-0.030	-0.016	13.680	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	354	MET	0	-0.046	-0.005	15.393	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	355	THR	0	-0.018	-0.017	18.743	0.009	0.009	0.000	0.000	0.000	0.000
152	A	356	PRO	0	-0.023	-0.010	22.494	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	357	ALA	0	0.052	0.025	25.009	0.005	0.005	0.000	0.000	0.000	0.000
154	A	358	ASP	-1	-0.873	-0.931	25.830	0.053	0.053	0.000	0.000	0.000	0.000
155	A	359	LYS	1	0.835	0.899	27.226	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	360	SER	0	-0.014	0.014	28.370	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	361	ALA	0	-0.037	-0.031	28.809	0.010	0.010	0.000	0.000	0.000	0.000
158	A	362	THR	0	-0.077	-0.082	29.118	0.011	0.011	0.000	0.000	0.000	0.000
159	A	363	PHE	0	0.001	-0.004	21.961	0.001	0.001	0.000	0.000	0.000	0.000
160	A	364	GLU	-1	-0.845	-0.879	27.299	0.069	0.069	0.000	0.000	0.000	0.000
161	A	365	THR	0	0.008	-0.001	28.250	0.002	0.002	0.000	0.000	0.000	0.000
162	A	366	VAL	0	-0.021	0.005	25.879	0.000	0.000	0.000	0.000	0.000	0.000
163	A	367	THR	0	0.019	-0.013	29.034	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	368	TRP	0	0.052	0.006	29.074	0.003	0.003	0.000	0.000	0.000	0.000
165	A	369	GLU	-1	-0.985	-0.983	32.954	0.017	0.017	0.000	0.000	0.000	0.000
166	A	370	ASN	0	-0.028	-0.019	31.396	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	371	VAL	0	0.016	0.036	27.580	0.005	0.005	0.000	0.000	0.000	0.000
168	A	372	THR	0	-0.062	-0.048	28.600	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	373	PHE	0	0.056	0.026	22.626	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	374	LEU	0	-0.044	-0.013	24.933	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	375	LYS	1	0.895	0.934	27.473	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	376	ARG	1	0.822	0.919	29.861	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	377	PHE	0	0.061	0.039	31.272	0.000	0.000	0.000	0.000	0.000	0.000
174	A	378	PHE	0	0.029	0.018	28.897	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	379	ARG	1	0.869	0.929	34.706	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	380	ALA	0	0.032	0.024	38.467	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	381	ASP	-1	-0.715	-0.811	40.357	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	382	GLU	-1	-0.921	-0.964	43.372	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	383	LYS	1	0.879	0.960	46.649	0.008	0.008	0.000	0.000	0.000	0.000
180	A	384	TYR	0	-0.058	-0.049	44.928	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	385	PRO	0	0.032	0.011	43.115	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	386	PHE	0	-0.044	-0.033	39.956	0.000	0.000	0.000	0.000	0.000	0.000
183	A	387	LEU	0	-0.044	0.015	38.931	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	388	ILE	0	-0.006	-0.025	34.852	0.003	0.003	0.000	0.000	0.000	0.000
185	A	389	HIS	0	0.044	0.009	36.914	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	390	PRO	0	-0.001	0.005	33.884	0.002	0.002	0.000	0.000	0.000	0.000
187	A	391	VAL	0	-0.011	-0.020	35.419	0.001	0.001	0.000	0.000	0.000	0.000
188	A	392	MET	0	-0.007	0.025	32.152	0.003	0.003	0.000	0.000	0.000	0.000
189	A	393	PRO	0	0.063	0.034	34.780	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	394	MET	0	0.062	0.029	37.756	0.000	0.000	0.000	0.000	0.000	0.000
191	A	395	LYS	1	0.900	0.958	36.980	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	396	GLU	-1	-0.835	-0.929	32.665	0.045	0.045	0.000	0.000	0.000	0.000
193	A	397	ILE	0	0.050	0.038	36.469	0.000	0.000	0.000	0.000	0.000	0.000
194	A	398	HIS	0	0.042	0.007	38.705	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	399	GLU	-1	-0.970	-0.978	36.766	0.049	0.049	0.000	0.000	0.000	0.000
196	A	400	SER	0	0.034	0.019	36.226	0.003	0.003	0.000	0.000	0.000	0.000
197	A	401	ILE	0	-0.062	-0.014	38.055	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	402	ARG	1	0.863	0.912	36.710	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	403	TRP	0	-0.014	0.012	42.020	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	404	THR	0	-0.008	-0.002	41.468	0.002	0.002	0.000	0.000	0.000	0.000
201	A	405	LYS	1	0.961	0.985	42.061	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	406	ASP	-1	-0.846	-0.916	43.750	0.009	0.009	0.000	0.000	0.000	0.000
203	A	407	PRO	0	0.019	-0.018	45.161	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	408	ARG	1	0.964	0.980	46.443	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	409	ASN	0	-0.012	-0.011	41.664	0.000	0.000	0.000	0.000	0.000	0.000
206	A	410	THR	0	0.016	0.013	43.176	0.001	0.001	0.000	0.000	0.000	0.000
207	A	411	GLN	0	0.062	0.034	44.681	0.001	0.001	0.000	0.000	0.000	0.000
208	A	412	ASP	-1	-0.905	-0.961	41.947	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	413	HIS	0	-0.042	-0.018	37.601	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	414	VAL	0	0.043	0.025	40.808	0.001	0.001	0.000	0.000	0.000	0.000
211	A	415	ARG	1	0.975	0.997	41.632	0.004	0.004	0.000	0.000	0.000	0.000
212	A	416	SER	0	-0.072	-0.055	37.898	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	417	LEU	0	0.030	0.016	38.279	0.000	0.000	0.000	0.000	0.000	0.000
214	A	418	CYS	0	-0.051	-0.017	40.391	0.001	0.001	0.000	0.000	0.000	0.000
215	A	419	LEU	0	-0.046	-0.031	39.602	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	420	LEU	0	-0.012	0.002	35.381	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	421	ALA	0	-0.011	-0.018	38.877	0.000	0.000	0.000	0.000	0.000	0.000
218	A	422	TRP	0	0.013	0.010	41.613	0.001	0.001	0.000	0.000	0.000	0.000
219	A	423	HIS	1	0.814	0.893	38.949	0.005	0.005	0.000	0.000	0.000	0.000
220	A	424	ASN	0	-0.067	-0.038	39.852	0.001	0.001	0.000	0.000	0.000	0.000
221	A	425	GLY	0	0.063	0.043	42.815	0.001	0.001	0.000	0.000	0.000	0.000
222	A	426	GLU	-1	-0.938	-0.987	46.229	0.003	0.003	0.000	0.000	0.000	0.000
223	A	427	GLU	-1	-0.962	-0.985	49.516	0.013	0.013	0.000	0.000	0.000	0.000
224	A	428	GLU	-1	-0.888	-0.952	45.158	0.020	0.020	0.000	0.000	0.000	0.000
225	A	429	TYR	0	-0.036	-0.045	45.285	0.001	0.001	0.000	0.000	0.000	0.000
226	A	430	ASN	0	0.049	0.009	47.417	0.000	0.000	0.000	0.000	0.000	0.000
227	A	431	LYS	1	0.948	0.991	49.137	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	432	PHE	0	-0.021	-0.023	43.510	0.002	0.002	0.000	0.000	0.000	0.000
229	A	433	LEU	0	0.015	-0.006	47.964	0.001	0.001	0.000	0.000	0.000	0.000
230	A	434	ALA	0	-0.002	0.003	50.116	0.000	0.000	0.000	0.000	0.000	0.000
231	A	435	LYS	1	0.894	0.953	45.276	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	436	ILE	0	-0.015	0.042	45.844	0.001	0.001	0.000	0.000	0.000	0.000
233	A	437	ARG	1	0.942	0.986	50.118	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	438	SER	0	-0.017	-0.034	52.763	0.000	0.000	0.000	0.000	0.000	0.000
235	A	439	VAL	0	-0.019	-0.008	51.997	0.000	0.000	0.000	0.000	0.000	0.000
236	A	440	PRO	0	0.010	-0.024	54.736	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	441	ILE	0	0.026	0.015	49.664	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	442	GLY	0	0.043	0.014	50.668	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	443	ARG	1	0.815	0.897	51.543	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	444	ALA	0	-0.040	-0.006	53.313	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	445	LEU	0	-0.034	-0.002	47.735	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	446	ALA	0	-0.033	-0.006	50.513	0.000	0.000	0.000	0.000	0.000	0.000
243	A	447	LEU	0	-0.024	-0.034	47.738	0.000	0.000	0.000	0.000	0.000	0.000
244	A	448	PRO	0	0.025	0.014	46.270	0.000	0.000	0.000	0.000	0.000	0.000
245	A	449	GLU	-1	-0.835	-0.899	49.436	0.003	0.003	0.000	0.000	0.000	0.000
246	A	450	TYR	0	0.058	0.029	46.580	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	451	SER	0	-0.003	0.001	49.132	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	452	THR	0	-0.005	-0.003	50.432	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	453	LEU	0	-0.070	-0.029	44.623	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	454	TYR	0	-0.020	-0.051	45.391	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	455	ASP	-1	-0.853	-0.932	46.470	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	456	ARG	1	0.901	0.954	44.035	0.011	0.011	0.000	0.000	0.000	0.000
253	A	457	TRP	0	-0.070	-0.040	38.965	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	458	LEU	0	-0.002	0.014	43.104	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	459	ASP	-1	-0.923	-0.962	45.035	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	460	SER	0	-0.171	-0.091	41.341	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	461	PHE	0	0.004	0.005	37.677	-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:70:VAL)