FMO DATABASE

FMODB ID: NN8KQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3420835.221966
FMO2-HF: Nuclear repulsion	3316881.726777
FMO2-HF: Total energy	-103953.495189
FMO2-MP2: Total energy	-104255.350036

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.
-11.971	-4.36	15.246	-7.621	-15.233	-0.039

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 : -0.022 / q_NPA : -0.033

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	-0.802	-0.907	2.991	-5.665	-3.136	0.161	-1.370	-1.320	-0.003
4	A	73	TYR	0	0.014	0.023	5.617	0.046	0.046	0.000	0.000	0.000	0.000
5	A	74	MET	0	-0.018	0.006	2.276	0.596	-0.601	7.974	-2.854	-3.922	-0.017
6	A	75	LYS	1	0.798	0.881	2.276	1.548	2.760	1.419	-0.648	-1.982	-0.002
7	A	76	GLU	-1	-0.917	-0.951	3.793	-0.320	-0.213	0.014	-0.019	-0.102	0.000
8	A	77	ALA	0	-0.009	-0.004	6.143	0.150	0.150	0.000	0.000	0.000	0.000
9	A	78	VAL	0	-0.036	-0.030	3.635	-0.092	0.135	0.006	-0.037	-0.197	0.000
10	A	79	ASP	-1	-0.803	-0.891	6.612	-0.862	-0.862	0.000	0.000	0.000	0.000
11	A	80	HIS	0	-0.016	-0.002	9.055	0.087	0.087	0.000	0.000	0.000	0.000
12	A	81	TYR	0	-0.003	-0.024	10.025	0.078	0.078	0.000	0.000	0.000	0.000
13	A	82	ALA	0	0.007	-0.003	9.973	0.062	0.062	0.000	0.000	0.000	0.000
14	A	83	GLY	0	0.013	0.009	11.814	0.057	0.057	0.000	0.000	0.000	0.000
15	A	84	GLN	0	-0.022	-0.007	14.356	0.036	0.036	0.000	0.000	0.000	0.000
16	A	85	LEU	0	-0.049	-0.023	13.280	0.044	0.044	0.000	0.000	0.000	0.000
17	A	86	MET	0	0.000	0.007	15.037	0.037	0.037	0.000	0.000	0.000	0.000
18	A	87	SER	0	-0.070	-0.044	17.728	0.031	0.031	0.000	0.000	0.000	0.000
19	A	88	LEU	0	-0.054	-0.028	19.141	0.022	0.022	0.000	0.000	0.000	0.000
20	A	89	ASP	-1	-0.947	-0.960	21.776	-0.166	-0.166	0.000	0.000	0.000	0.000
21	A	90	ILE	0	-0.054	-0.024	18.142	0.017	0.017	0.000	0.000	0.000	0.000
22	A	91	ASN	0	-0.045	-0.033	21.466	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	92	THR	0	0.061	0.018	18.995	0.002	0.002	0.000	0.000	0.000	0.000
24	A	93	GLU	-1	-1.003	-0.976	21.203	-0.118	-0.118	0.000	0.000	0.000	0.000
25	A	192	GLY	0	0.035	0.010	21.071	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	193	ASN	0	0.000	-0.021	22.702	0.012	0.012	0.000	0.000	0.000	0.000
27	A	194	LEU	0	0.089	0.062	15.940	0.005	0.005	0.000	0.000	0.000	0.000
28	A	195	TYR	0	-0.005	-0.013	18.272	0.003	0.003	0.000	0.000	0.000	0.000
29	A	196	ALA	0	0.002	0.008	22.090	0.008	0.008	0.000	0.000	0.000	0.000
30	A	197	ALA	0	0.016	0.013	21.814	0.007	0.007	0.000	0.000	0.000	0.000
31	A	198	PHE	0	0.064	0.013	16.063	0.010	0.010	0.000	0.000	0.000	0.000
32	A	199	HIS	0	-0.062	-0.033	22.156	0.016	0.016	0.000	0.000	0.000	0.000
33	A	200	LYS	1	0.903	0.959	25.553	0.097	0.097	0.000	0.000	0.000	0.000
34	A	201	ASN	0	-0.036	-0.010	23.428	0.004	0.004	0.000	0.000	0.000	0.000
35	A	202	PRO	0	-0.007	0.031	23.394	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	203	GLY	0	0.040	-0.013	22.927	0.007	0.007	0.000	0.000	0.000	0.000
37	A	204	VAL	0	0.009	0.006	20.462	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	205	ILE	0	0.007	0.022	19.242	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	206	THR	0	0.035	0.008	18.324	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	207	GLY	0	0.045	0.053	16.844	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	208	SER	0	-0.023	-0.001	17.930	0.022	0.022	0.000	0.000	0.000	0.000
42	A	209	ALA	0	0.063	0.019	19.999	0.000	0.000	0.000	0.000	0.000	0.000
43	A	210	VAL	0	-0.058	-0.027	20.566	0.009	0.009	0.000	0.000	0.000	0.000
44	A	211	GLY	0	-0.005	-0.012	23.414	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	212	CYS	0	-0.092	-0.027	26.590	0.001	0.001	0.000	0.000	0.000	0.000
46	A	213	ASP	-1	-0.780	-0.897	28.399	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	214	PRO	0	-0.040	-0.042	30.069	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	215	ASP	-1	-0.843	-0.901	31.974	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	216	LEU	0	0.027	0.030	34.635	0.000	0.000	0.000	0.000	0.000	0.000
50	A	217	PHE	0	-0.043	-0.037	25.249	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	218	TRP	0	0.021	-0.003	28.079	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	219	SER	0	0.008	0.005	32.290	0.001	0.001	0.000	0.000	0.000	0.000
53	A	220	LYS	1	0.870	0.954	27.494	0.072	0.072	0.000	0.000	0.000	0.000
54	A	221	ILE	0	0.003	0.004	26.589	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	222	PRO	0	0.012	-0.005	27.998	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	223	VAL	0	-0.037	-0.005	29.998	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	224	LEU	0	-0.081	-0.039	25.113	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	225	MET	0	-0.040	-0.010	22.386	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	226	GLU	-1	-0.867	-0.948	23.520	-0.084	-0.084	0.000	0.000	0.000	0.000
60	A	227	GLU	-1	-0.893	-0.933	25.996	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	228	LYS	1	0.802	0.905	25.589	0.026	0.026	0.000	0.000	0.000	0.000
62	A	229	LEU	0	0.030	0.007	24.606	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	230	PHE	0	-0.013	-0.019	17.461	0.009	0.009	0.000	0.000	0.000	0.000
64	A	231	ALA	0	0.029	0.009	21.207	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	232	PHE	0	-0.048	-0.037	15.610	0.008	0.008	0.000	0.000	0.000	0.000
66	A	233	ASP	-1	-0.785	-0.867	21.005	0.083	0.083	0.000	0.000	0.000	0.000
67	A	234	TYR	0	-0.009	-0.033	14.006	0.042	0.042	0.000	0.000	0.000	0.000
68	A	235	THR	0	-0.051	-0.029	19.108	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	236	GLY	0	-0.009	-0.008	19.049	0.031	0.031	0.000	0.000	0.000	0.000
70	A	237	TYR	0	0.020	-0.008	13.273	0.051	0.051	0.000	0.000	0.000	0.000
71	A	238	ASP	-1	-0.829	-0.913	14.561	0.179	0.179	0.000	0.000	0.000	0.000
72	A	239	ALA	0	-0.071	-0.033	14.469	0.028	0.028	0.000	0.000	0.000	0.000
73	A	240	SER	0	-0.045	-0.025	13.921	0.041	0.041	0.000	0.000	0.000	0.000
74	A	241	LEU	0	-0.024	0.009	10.046	0.133	0.133	0.000	0.000	0.000	0.000
75	A	242	SER	0	-0.005	-0.009	7.759	0.094	0.094	0.000	0.000	0.000	0.000
76	A	243	PRO	0	0.004	-0.022	6.570	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	244	ALA	0	0.022	0.019	2.518	-1.561	-0.579	0.836	-0.479	-1.340	0.002
78	A	245	TRP	0	0.064	0.033	2.575	-3.042	-1.762	1.039	-0.782	-1.536	-0.015
79	A	246	PHE	0	0.022	0.005	5.272	-0.366	-0.325	-0.001	-0.003	-0.037	0.000
80	A	247	GLU	-1	-0.834	-0.903	2.565	-1.034	-0.656	1.163	-0.476	-1.065	0.000
81	A	248	ALA	0	0.033	0.011	2.544	-1.862	-0.633	0.610	-0.468	-1.370	-0.002
82	A	249	LEU	0	0.004	-0.003	3.754	0.099	0.186	0.020	0.004	-0.110	0.000
83	A	250	LYS	1	0.776	0.867	6.170	0.341	0.341	0.000	0.000	0.000	0.000
84	A	251	MET	0	0.039	0.024	2.577	-1.725	-0.989	2.005	-0.489	-2.252	-0.002
85	A	252	VAL	0	-0.005	0.007	6.690	0.144	0.144	0.000	0.000	0.000	0.000
86	A	253	LEU	0	-0.079	-0.042	8.979	0.106	0.106	0.000	0.000	0.000	0.000
87	A	254	GLU	-1	-1.004	-0.988	8.669	-0.894	-0.894	0.000	0.000	0.000	0.000
88	A	255	LYS	1	0.746	0.860	6.777	1.160	1.160	0.000	0.000	0.000	0.000
89	A	293	THR	0	0.036	0.006	17.279	0.000	0.000	0.000	0.000	0.000	0.000
90	A	294	SER	0	0.041	0.013	17.026	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	295	ILE	0	0.027	0.041	16.867	0.001	0.001	0.000	0.000	0.000	0.000
92	A	296	PHE	0	0.046	0.018	13.232	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	297	ASN	0	-0.012	-0.009	12.877	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	298	SER	0	0.054	0.020	14.037	0.017	0.017	0.000	0.000	0.000	0.000
95	A	299	MET	0	-0.028	0.005	11.841	0.004	0.004	0.000	0.000	0.000	0.000
96	A	300	ILE	0	0.019	0.006	8.575	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	301	ASN	0	-0.003	0.001	10.035	0.015	0.015	0.000	0.000	0.000	0.000
98	A	302	ASN	0	-0.028	-0.034	12.359	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	303	LEU	0	0.019	0.029	5.879	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	304	ILE	0	0.008	0.015	8.318	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	305	ILE	0	0.007	0.003	9.799	0.013	0.013	0.000	0.000	0.000	0.000
102	A	306	ARG	1	0.808	0.884	9.787	0.284	0.284	0.000	0.000	0.000	0.000
103	A	307	THR	0	0.000	-0.016	6.515	-0.084	-0.084	0.000	0.000	0.000	0.000
104	A	308	LEU	0	-0.039	-0.021	8.728	0.059	0.059	0.000	0.000	0.000	0.000
105	A	309	LEU	0	0.009	0.026	11.824	0.020	0.020	0.000	0.000	0.000	0.000
106	A	310	LEU	0	0.011	0.010	9.410	0.027	0.027	0.000	0.000	0.000	0.000
107	A	311	LYS	1	0.770	0.893	8.252	-0.753	-0.753	0.000	0.000	0.000	0.000
108	A	312	THR	0	-0.053	-0.031	12.314	0.054	0.054	0.000	0.000	0.000	0.000
109	A	313	TYR	0	-0.044	-0.038	15.778	0.009	0.009	0.000	0.000	0.000	0.000
110	A	314	LYS	1	0.937	0.965	16.469	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	315	GLY	0	-0.006	-0.011	18.210	0.013	0.013	0.000	0.000	0.000	0.000
112	A	316	ILE	0	-0.031	-0.006	15.274	0.009	0.009	0.000	0.000	0.000	0.000
113	A	317	ASP	-1	-0.832	-0.909	16.866	-0.222	-0.222	0.000	0.000	0.000	0.000
114	A	318	LEU	0	0.023	-0.008	11.502	0.026	0.026	0.000	0.000	0.000	0.000
115	A	319	ASP	-1	-0.827	-0.879	16.068	-0.238	-0.238	0.000	0.000	0.000	0.000
116	A	320	HIS	0	-0.083	-0.048	18.909	0.029	0.029	0.000	0.000	0.000	0.000
117	A	321	LEU	0	-0.036	-0.009	14.561	0.021	0.021	0.000	0.000	0.000	0.000
118	A	322	LYS	1	0.833	0.932	18.502	0.106	0.106	0.000	0.000	0.000	0.000
119	A	323	MET	0	-0.030	0.008	14.856	0.009	0.009	0.000	0.000	0.000	0.000
120	A	324	ILE	0	-0.030	-0.018	19.357	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	325	ALA	0	0.022	0.016	17.154	0.016	0.016	0.000	0.000	0.000	0.000
122	A	326	TYR	0	-0.031	-0.033	19.165	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	327	GLY	0	-0.019	-0.015	17.748	0.014	0.014	0.000	0.000	0.000	0.000
124	A	328	ASP	-1	-0.888	-0.937	16.863	0.080	0.080	0.000	0.000	0.000	0.000
125	A	329	ASP	-1	-0.824	-0.917	18.295	0.023	0.023	0.000	0.000	0.000	0.000
126	A	330	VAL	0	0.000	-0.021	17.172	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	331	ILE	0	-0.001	0.022	20.277	0.011	0.011	0.000	0.000	0.000	0.000
128	A	332	ALA	0	0.010	-0.009	18.721	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	333	SER	0	-0.006	-0.003	20.532	0.009	0.009	0.000	0.000	0.000	0.000
130	A	334	TYR	0	0.032	0.010	19.572	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	335	PRO	0	0.010	0.005	22.383	0.010	0.010	0.000	0.000	0.000	0.000
132	A	336	HIS	0	-0.048	-0.012	24.004	0.013	0.013	0.000	0.000	0.000	0.000
133	A	337	GLU	-1	-0.848	-0.932	24.019	0.006	0.006	0.000	0.000	0.000	0.000
134	A	338	VAL	0	-0.011	0.000	19.156	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	339	ASP	-1	-0.824	-0.895	22.149	0.051	0.051	0.000	0.000	0.000	0.000
136	A	340	ALA	0	0.026	0.010	20.019	0.016	0.016	0.000	0.000	0.000	0.000
137	A	341	SER	0	0.015	0.008	19.871	0.022	0.022	0.000	0.000	0.000	0.000
138	A	342	LEU	0	-0.019	-0.010	19.526	0.030	0.030	0.000	0.000	0.000	0.000
139	A	343	LEU	0	0.027	0.018	15.363	0.033	0.033	0.000	0.000	0.000	0.000
140	A	344	ALA	0	0.005	-0.002	15.277	0.051	0.051	0.000	0.000	0.000	0.000
141	A	345	GLN	0	-0.085	-0.043	17.044	0.059	0.059	0.000	0.000	0.000	0.000
142	A	346	SER	0	0.041	-0.005	12.340	0.075	0.075	0.000	0.000	0.000	0.000
143	A	347	GLY	0	0.045	0.019	11.430	0.104	0.104	0.000	0.000	0.000	0.000
144	A	348	LYS	1	0.845	0.918	11.706	-0.187	-0.187	0.000	0.000	0.000	0.000
145	A	349	ASP	-1	-0.872	-0.912	9.403	0.785	0.785	0.000	0.000	0.000	0.000
146	A	350	TYR	0	-0.070	-0.066	4.924	0.289	0.289	0.000	0.000	0.000	0.000
147	A	351	GLY	0	-0.007	-0.001	8.775	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	352	LEU	0	-0.021	0.000	10.195	-0.136	-0.136	0.000	0.000	0.000	0.000
149	A	353	THR	0	-0.013	0.001	13.405	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	354	MET	0	-0.040	-0.004	15.025	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	355	THR	0	-0.012	-0.014	18.498	0.007	0.007	0.000	0.000	0.000	0.000
152	A	356	PRO	0	-0.015	-0.013	22.247	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	357	ALA	0	0.042	0.025	24.678	0.003	0.003	0.000	0.000	0.000	0.000
154	A	358	ASP	-1	-0.850	-0.901	25.548	0.042	0.042	0.000	0.000	0.000	0.000
155	A	359	LYS	1	0.860	0.921	27.048	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	360	SER	0	-0.019	0.002	28.432	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	361	ALA	0	-0.024	-0.023	28.811	0.009	0.009	0.000	0.000	0.000	0.000
158	A	362	THR	0	-0.079	-0.071	28.854	0.009	0.009	0.000	0.000	0.000	0.000
159	A	363	PHE	0	-0.011	-0.006	21.527	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	364	GLU	-1	-0.841	-0.884	26.954	0.055	0.055	0.000	0.000	0.000	0.000
161	A	365	THR	0	-0.009	-0.016	27.909	0.002	0.002	0.000	0.000	0.000	0.000
162	A	366	VAL	0	-0.031	0.002	25.153	0.000	0.000	0.000	0.000	0.000	0.000
163	A	367	THR	0	0.023	-0.002	28.280	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	368	TRP	0	0.058	0.010	28.056	0.004	0.004	0.000	0.000	0.000	0.000
165	A	369	GLU	-1	-0.973	-0.970	32.252	0.012	0.012	0.000	0.000	0.000	0.000
166	A	370	ASN	0	-0.023	-0.026	30.662	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	371	VAL	0	0.018	0.030	26.652	0.005	0.005	0.000	0.000	0.000	0.000
168	A	372	THR	0	-0.085	-0.070	28.219	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	373	PHE	0	0.038	0.009	22.001	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	374	LEU	0	-0.023	-0.009	24.323	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	375	LYS	1	0.815	0.893	27.052	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	376	ARG	1	0.847	0.921	29.610	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	377	PHE	0	0.060	0.033	30.629	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	378	PHE	0	0.013	0.015	27.884	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	379	ARG	1	0.839	0.907	33.799	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	380	ALA	0	0.027	0.019	37.575	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	381	ASP	-1	-0.714	-0.837	39.608	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	382	GLU	-1	-0.915	-0.959	42.681	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	383	LYS	1	0.856	0.944	45.972	0.011	0.011	0.000	0.000	0.000	0.000
180	A	384	TYR	0	-0.050	-0.038	44.444	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	385	PRO	0	0.033	0.014	42.351	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	386	PHE	0	-0.038	-0.024	39.278	0.000	0.000	0.000	0.000	0.000	0.000
183	A	387	LEU	0	-0.037	0.011	38.330	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	388	ILE	0	-0.021	-0.020	34.180	0.003	0.003	0.000	0.000	0.000	0.000
185	A	389	HIS	0	0.055	0.023	36.390	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	390	PRO	0	0.012	0.004	33.263	0.002	0.002	0.000	0.000	0.000	0.000
187	A	391	VAL	0	-0.004	-0.009	34.785	0.002	0.002	0.000	0.000	0.000	0.000
188	A	392	MET	0	0.002	0.020	32.355	0.003	0.003	0.000	0.000	0.000	0.000
189	A	393	PRO	0	0.045	0.026	34.551	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	394	MET	0	0.014	0.016	37.508	0.002	0.002	0.000	0.000	0.000	0.000
191	A	395	LYS	1	0.823	0.896	36.599	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	396	GLU	-1	-0.730	-0.846	32.453	0.041	0.041	0.000	0.000	0.000	0.000
193	A	397	ILE	0	0.017	0.022	36.425	0.000	0.000	0.000	0.000	0.000	0.000
194	A	398	HIS	0	0.046	0.011	38.798	0.000	0.000	0.000	0.000	0.000	0.000
195	A	399	GLU	-1	-0.867	-0.909	37.578	0.044	0.044	0.000	0.000	0.000	0.000
196	A	400	SER	0	0.029	0.020	36.040	0.003	0.003	0.000	0.000	0.000	0.000
197	A	401	ILE	0	-0.047	-0.006	38.000	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	402	ARG	1	0.826	0.894	36.350	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	403	TRP	0	0.023	0.017	42.112	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	404	THR	0	-0.004	-0.005	40.812	0.003	0.003	0.000	0.000	0.000	0.000
201	A	405	LYS	1	0.985	0.983	42.093	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	406	ASP	-1	-0.801	-0.892	43.538	0.008	0.008	0.000	0.000	0.000	0.000
203	A	407	PRO	0	0.016	0.000	44.931	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	408	ARG	1	0.931	0.976	46.174	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	409	ASN	0	-0.019	-0.016	41.607	0.000	0.000	0.000	0.000	0.000	0.000
206	A	410	THR	0	-0.013	-0.014	43.108	0.000	0.000	0.000	0.000	0.000	0.000
207	A	411	GLN	0	0.014	0.006	44.817	0.000	0.000	0.000	0.000	0.000	0.000
208	A	412	ASP	-1	-0.809	-0.881	41.600	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	413	HIS	0	-0.034	-0.010	37.609	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	414	VAL	0	0.043	0.024	40.798	0.000	0.000	0.000	0.000	0.000	0.000
211	A	415	ARG	1	0.868	0.915	41.609	0.003	0.003	0.000	0.000	0.000	0.000
212	A	416	SER	0	-0.056	-0.040	37.755	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	417	LEU	0	0.009	-0.001	38.014	0.000	0.000	0.000	0.000	0.000	0.000
214	A	418	CYS	0	-0.057	-0.029	40.259	0.000	0.000	0.000	0.000	0.000	0.000
215	A	419	LEU	0	-0.012	-0.016	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	420	LEU	0	-0.006	0.010	34.888	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	421	ALA	0	-0.016	-0.018	38.468	0.000	0.000	0.000	0.000	0.000	0.000
218	A	422	TRP	0	0.020	0.012	40.900	0.001	0.001	0.000	0.000	0.000	0.000
219	A	423	HIS	1	0.829	0.895	38.187	0.007	0.007	0.000	0.000	0.000	0.000
220	A	424	ASN	0	-0.056	-0.044	39.335	0.002	0.002	0.000	0.000	0.000	0.000
221	A	425	GLY	0	0.053	0.043	42.169	0.001	0.001	0.000	0.000	0.000	0.000
222	A	426	GLU	-1	-0.917	-0.972	45.568	0.001	0.001	0.000	0.000	0.000	0.000
223	A	427	GLU	-1	-0.876	-0.925	48.957	0.011	0.011	0.000	0.000	0.000	0.000
224	A	428	GLU	-1	-0.824	-0.918	44.730	0.017	0.017	0.000	0.000	0.000	0.000
225	A	429	TYR	0	-0.028	-0.020	44.909	0.001	0.001	0.000	0.000	0.000	0.000
226	A	430	ASN	0	0.071	0.016	47.094	0.000	0.000	0.000	0.000	0.000	0.000
227	A	431	LYS	1	0.773	0.881	48.811	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	432	PHE	0	-0.007	-0.016	43.025	0.002	0.002	0.000	0.000	0.000	0.000
229	A	433	LEU	0	0.021	0.002	47.872	0.001	0.001	0.000	0.000	0.000	0.000
230	A	434	ALA	0	-0.022	-0.009	50.191	0.000	0.000	0.000	0.000	0.000	0.000
231	A	435	LYS	1	0.878	0.933	45.039	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	436	ILE	0	-0.012	0.024	45.998	0.001	0.001	0.000	0.000	0.000	0.000
233	A	437	ARG	1	0.879	0.931	50.010	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	438	SER	0	0.009	0.004	52.467	0.000	0.000	0.000	0.000	0.000	0.000
235	A	439	VAL	0	0.001	0.006	51.550	0.000	0.000	0.000	0.000	0.000	0.000
236	A	440	PRO	0	0.003	-0.018	54.446	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	441	ILE	0	0.012	0.002	49.593	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	442	GLY	0	0.065	0.032	50.680	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	443	ARG	1	0.821	0.894	51.537	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	444	ALA	0	-0.035	-0.005	53.363	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	445	LEU	0	-0.033	0.006	47.708	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	446	ALA	0	-0.002	0.005	51.154	0.000	0.000	0.000	0.000	0.000	0.000
243	A	447	LEU	0	-0.020	-0.023	47.573	0.000	0.000	0.000	0.000	0.000	0.000
244	A	448	PRO	0	0.008	0.007	46.033	0.000	0.000	0.000	0.000	0.000	0.000
245	A	449	GLU	-1	-0.814	-0.896	49.284	0.002	0.002	0.000	0.000	0.000	0.000
246	A	450	TYR	0	0.022	0.032	46.017	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	451	SER	0	-0.030	-0.025	48.463	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	452	THR	0	-0.050	-0.044	49.553	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	453	LEU	0	-0.077	-0.033	44.086	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	454	TYR	0	-0.019	-0.032	44.753	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	455	ASP	-1	-0.835	-0.912	45.900	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	456	ARG	1	0.925	0.962	42.663	0.011	0.011	0.000	0.000	0.000	0.000
253	A	457	TRP	0	-0.059	-0.031	38.205	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	458	LEU	0	-0.014	0.006	42.417	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	459	ASP	-1	-0.887	-0.942	44.156	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	460	SER	0	-0.154	-0.079	40.956	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	461	PHE	0	-0.045	-0.018	36.784	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:70:VAL)