FMO DATABASE

FMODB ID: 897RY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3414878.316275
FMO2-HF: Nuclear repulsion	3310925.536076
FMO2-HF: Total energy	-103952.780199
FMO2-MP2: Total energy	-104254.73587

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.
-10.656	-4.358	14.742	-6.673	-14.363	-0.036

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 : -0.044 / q_NPA : -0.038

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	-0.788	-0.904	3.070	-5.812	-2.918	0.102	-1.536	-1.460	-0.001
4	A	73	TYR	0	0.018	0.022	5.823	-0.008	-0.008	0.000	0.000	0.000	0.000
5	A	74	MET	0	-0.006	0.004	2.448	-0.509	-0.661	6.425	-2.374	-3.898	-0.017
6	A	75	LYS	1	0.805	0.893	2.490	1.721	2.673	0.374	-0.269	-1.056	-0.001
7	A	76	GLU	-1	-0.900	-0.939	4.263	-0.273	-0.194	0.001	-0.025	-0.055	0.000
8	A	77	ALA	0	-0.017	0.000	6.413	0.149	0.149	0.000	0.000	0.000	0.000
9	A	78	VAL	0	-0.042	-0.039	4.003	0.001	0.133	0.000	-0.015	-0.118	0.000
10	A	79	ASP	-1	-0.851	-0.909	7.110	-0.835	-0.835	0.000	0.000	0.000	0.000
11	A	80	HIS	0	0.005	0.004	9.631	0.082	0.082	0.000	0.000	0.000	0.000
12	A	81	TYR	0	-0.009	-0.037	10.411	0.074	0.074	0.000	0.000	0.000	0.000
13	A	82	ALA	0	-0.010	-0.012	10.299	0.063	0.063	0.000	0.000	0.000	0.000
14	A	83	GLY	0	0.015	0.003	12.184	0.058	0.058	0.000	0.000	0.000	0.000
15	A	84	GLN	0	-0.018	-0.006	14.784	0.039	0.039	0.000	0.000	0.000	0.000
16	A	85	LEU	0	-0.055	-0.031	13.598	0.040	0.040	0.000	0.000	0.000	0.000
17	A	86	MET	0	-0.009	0.013	14.931	0.029	0.029	0.000	0.000	0.000	0.000
18	A	87	SER	0	-0.054	-0.023	17.939	0.031	0.031	0.000	0.000	0.000	0.000
19	A	88	LEU	0	-0.061	-0.031	19.350	0.021	0.021	0.000	0.000	0.000	0.000
20	A	89	ASP	-1	-0.962	-0.965	21.529	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	90	ILE	0	-0.047	-0.027	18.660	0.019	0.019	0.000	0.000	0.000	0.000
22	A	91	ASN	0	-0.060	-0.055	22.133	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	92	THR	0	0.048	0.010	19.255	0.001	0.001	0.000	0.000	0.000	0.000
24	A	93	GLU	-1	-0.988	-0.953	21.491	-0.130	-0.130	0.000	0.000	0.000	0.000
25	A	192	GLY	0	0.022	0.007	21.191	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	193	ASN	0	0.013	-0.020	22.844	0.016	0.016	0.000	0.000	0.000	0.000
27	A	194	LEU	0	0.063	0.044	16.161	0.005	0.005	0.000	0.000	0.000	0.000
28	A	195	TYR	0	-0.002	-0.021	18.543	0.002	0.002	0.000	0.000	0.000	0.000
29	A	196	ALA	0	0.025	0.022	22.410	0.010	0.010	0.000	0.000	0.000	0.000
30	A	197	ALA	0	0.030	0.026	21.796	0.008	0.008	0.000	0.000	0.000	0.000
31	A	198	PHE	0	0.071	0.008	16.317	0.010	0.010	0.000	0.000	0.000	0.000
32	A	199	HIS	0	-0.078	-0.040	22.410	0.017	0.017	0.000	0.000	0.000	0.000
33	A	200	LYS	1	0.913	0.963	25.765	0.102	0.102	0.000	0.000	0.000	0.000
34	A	201	ASN	0	-0.060	-0.024	23.748	0.007	0.007	0.000	0.000	0.000	0.000
35	A	202	PRO	0	-0.012	0.038	23.624	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	203	GLY	0	0.022	-0.017	22.862	0.007	0.007	0.000	0.000	0.000	0.000
37	A	204	VAL	0	0.007	0.005	20.883	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	205	ILE	0	0.021	0.029	19.942	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	206	THR	0	0.026	0.005	18.399	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	207	GLY	0	0.065	0.053	17.191	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	208	SER	0	-0.016	0.007	18.111	0.016	0.016	0.000	0.000	0.000	0.000
42	A	209	ALA	0	0.049	0.019	20.132	0.001	0.001	0.000	0.000	0.000	0.000
43	A	210	VAL	0	-0.050	-0.036	20.936	0.010	0.010	0.000	0.000	0.000	0.000
44	A	211	GLY	0	-0.021	-0.012	23.791	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	212	CYS	0	-0.078	-0.008	26.873	0.001	0.001	0.000	0.000	0.000	0.000
46	A	213	ASP	-1	-0.827	-0.930	28.556	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	214	PRO	0	-0.030	-0.021	30.441	0.000	0.000	0.000	0.000	0.000	0.000
48	A	215	ASP	-1	-0.826	-0.895	32.472	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	216	LEU	0	0.051	0.035	34.699	0.000	0.000	0.000	0.000	0.000	0.000
50	A	217	PHE	0	-0.038	-0.044	25.517	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	218	TRP	0	0.040	0.006	28.338	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	219	SER	0	-0.010	0.003	32.510	0.002	0.002	0.000	0.000	0.000	0.000
53	A	220	LYS	1	0.919	0.972	28.931	0.070	0.070	0.000	0.000	0.000	0.000
54	A	221	ILE	0	0.008	0.003	26.873	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	222	PRO	0	0.015	-0.003	28.389	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	223	VAL	0	-0.032	-0.005	30.418	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	224	LEU	0	-0.087	-0.040	25.543	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	225	MET	0	-0.069	-0.016	22.668	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	226	GLU	-1	-0.868	-0.944	23.684	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	227	GLU	-1	-0.920	-0.958	26.079	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	228	LYS	1	0.816	0.911	25.747	0.015	0.015	0.000	0.000	0.000	0.000
62	A	229	LEU	0	0.026	0.009	24.698	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	230	PHE	0	-0.021	-0.015	17.760	0.010	0.010	0.000	0.000	0.000	0.000
64	A	231	ALA	0	0.005	0.002	21.443	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	232	PHE	0	-0.044	-0.039	15.892	0.010	0.010	0.000	0.000	0.000	0.000
66	A	233	ASP	-1	-0.774	-0.853	21.247	0.083	0.083	0.000	0.000	0.000	0.000
67	A	234	TYR	0	-0.007	-0.023	14.343	0.046	0.046	0.000	0.000	0.000	0.000
68	A	235	THR	0	-0.033	-0.014	19.061	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	236	GLY	0	-0.022	-0.017	18.640	0.029	0.029	0.000	0.000	0.000	0.000
70	A	237	TYR	0	0.017	0.005	13.405	0.048	0.048	0.000	0.000	0.000	0.000
71	A	238	ASP	-1	-0.841	-0.922	14.327	0.133	0.133	0.000	0.000	0.000	0.000
72	A	239	ALA	0	-0.061	-0.034	14.195	0.024	0.024	0.000	0.000	0.000	0.000
73	A	240	SER	0	-0.044	-0.029	13.841	0.039	0.039	0.000	0.000	0.000	0.000
74	A	241	LEU	0	-0.014	0.017	10.084	0.126	0.126	0.000	0.000	0.000	0.000
75	A	242	SER	0	0.034	0.016	6.802	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	243	PRO	0	0.027	-0.021	6.374	-0.112	-0.112	0.000	0.000	0.000	0.000
77	A	244	ALA	0	0.017	0.021	2.560	-1.353	-0.490	0.968	-0.434	-1.397	0.003
78	A	245	TRP	0	0.078	0.040	2.482	-1.770	-1.464	1.850	-0.473	-1.682	-0.016
79	A	246	PHE	0	0.016	0.014	5.005	-0.383	-0.328	-0.001	-0.005	-0.049	0.000
80	A	247	GLU	-1	-0.841	-0.904	2.175	-0.995	-1.164	2.267	-0.732	-1.365	0.000
81	A	248	ALA	0	0.042	0.008	2.841	-1.510	-0.513	0.196	-0.308	-0.885	-0.001
82	A	249	LEU	0	-0.014	-0.022	4.093	0.067	0.160	0.005	-0.025	-0.072	0.000
83	A	250	LYS	1	0.795	0.879	6.485	0.505	0.505	0.000	0.000	0.000	0.000
84	A	251	MET	0	0.041	0.033	2.315	-0.988	-0.740	2.555	-0.477	-2.326	-0.003
85	A	252	VAL	0	-0.011	0.009	6.927	0.139	0.139	0.000	0.000	0.000	0.000
86	A	253	LEU	0	-0.062	-0.033	9.201	0.104	0.104	0.000	0.000	0.000	0.000
87	A	254	GLU	-1	-1.038	-1.005	9.278	-0.857	-0.857	0.000	0.000	0.000	0.000
88	A	255	LYS	1	0.793	0.880	7.629	1.089	1.089	0.000	0.000	0.000	0.000
89	A	293	THR	0	0.035	0.006	17.569	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	294	SER	0	0.070	0.033	17.216	0.002	0.002	0.000	0.000	0.000	0.000
91	A	295	ILE	0	0.030	0.033	17.417	0.000	0.000	0.000	0.000	0.000	0.000
92	A	296	PHE	0	0.028	0.012	13.668	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	297	ASN	0	0.005	0.000	13.264	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	298	SER	0	0.032	0.005	14.294	0.015	0.015	0.000	0.000	0.000	0.000
95	A	299	MET	0	-0.025	0.007	12.137	0.005	0.005	0.000	0.000	0.000	0.000
96	A	300	ILE	0	0.020	0.005	9.063	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	301	ASN	0	0.014	0.017	10.216	0.017	0.017	0.000	0.000	0.000	0.000
98	A	302	ASN	0	-0.041	-0.039	12.386	0.003	0.003	0.000	0.000	0.000	0.000
99	A	303	LEU	0	0.016	0.024	6.314	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	304	ILE	0	0.003	0.011	8.499	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	305	ILE	0	0.011	0.009	9.785	0.025	0.025	0.000	0.000	0.000	0.000
102	A	306	ARG	1	0.825	0.899	10.087	0.288	0.288	0.000	0.000	0.000	0.000
103	A	307	THR	0	-0.003	-0.022	6.570	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	308	LEU	0	-0.040	-0.035	8.878	0.069	0.069	0.000	0.000	0.000	0.000
105	A	309	LEU	0	0.008	0.006	11.864	0.015	0.015	0.000	0.000	0.000	0.000
106	A	310	LEU	0	-0.017	-0.007	9.726	0.026	0.026	0.000	0.000	0.000	0.000
107	A	311	LYS	1	0.780	0.886	8.602	-0.895	-0.895	0.000	0.000	0.000	0.000
108	A	312	THR	0	-0.027	-0.001	12.565	0.051	0.051	0.000	0.000	0.000	0.000
109	A	313	TYR	0	-0.037	-0.008	15.985	0.004	0.004	0.000	0.000	0.000	0.000
110	A	314	LYS	1	0.942	0.971	16.688	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	315	GLY	0	-0.009	-0.016	18.650	0.007	0.007	0.000	0.000	0.000	0.000
112	A	316	ILE	0	-0.033	-0.004	16.120	0.006	0.006	0.000	0.000	0.000	0.000
113	A	317	ASP	-1	-0.828	-0.913	16.904	-0.201	-0.201	0.000	0.000	0.000	0.000
114	A	318	LEU	0	0.025	-0.012	11.815	0.023	0.023	0.000	0.000	0.000	0.000
115	A	319	ASP	-1	-0.832	-0.878	16.422	-0.228	-0.228	0.000	0.000	0.000	0.000
116	A	320	HIS	0	-0.090	-0.047	19.209	0.022	0.022	0.000	0.000	0.000	0.000
117	A	321	LEU	0	-0.021	-0.007	15.016	0.022	0.022	0.000	0.000	0.000	0.000
118	A	322	LYS	1	0.852	0.944	19.008	0.102	0.102	0.000	0.000	0.000	0.000
119	A	323	MET	0	-0.029	0.005	15.083	0.012	0.012	0.000	0.000	0.000	0.000
120	A	324	ILE	0	-0.029	-0.017	19.613	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	325	ALA	0	0.015	0.008	17.134	0.017	0.017	0.000	0.000	0.000	0.000
122	A	326	TYR	0	-0.032	-0.026	19.123	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	327	GLY	0	-0.042	-0.035	17.875	0.015	0.015	0.000	0.000	0.000	0.000
124	A	328	ASP	-1	-0.892	-0.954	17.203	0.067	0.067	0.000	0.000	0.000	0.000
125	A	329	ASP	-1	-0.810	-0.898	18.236	0.030	0.030	0.000	0.000	0.000	0.000
126	A	330	VAL	0	-0.014	-0.033	17.585	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	331	ILE	0	0.004	0.034	20.498	0.012	0.012	0.000	0.000	0.000	0.000
128	A	332	ALA	0	0.009	-0.017	19.250	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	333	SER	0	0.019	0.002	20.930	0.008	0.008	0.000	0.000	0.000	0.000
130	A	334	TYR	0	0.035	0.015	19.724	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	335	PRO	0	0.023	0.018	22.609	0.010	0.010	0.000	0.000	0.000	0.000
132	A	336	HIS	0	-0.038	-0.008	24.290	0.012	0.012	0.000	0.000	0.000	0.000
133	A	337	GLU	-1	-0.869	-0.943	24.356	0.021	0.021	0.000	0.000	0.000	0.000
134	A	338	VAL	0	-0.015	0.005	19.312	0.003	0.003	0.000	0.000	0.000	0.000
135	A	339	ASP	-1	-0.831	-0.920	22.179	0.068	0.068	0.000	0.000	0.000	0.000
136	A	340	ALA	0	0.050	0.014	20.075	0.015	0.015	0.000	0.000	0.000	0.000
137	A	341	SER	0	0.008	0.011	19.971	0.026	0.026	0.000	0.000	0.000	0.000
138	A	342	LEU	0	0.003	-0.012	19.816	0.032	0.032	0.000	0.000	0.000	0.000
139	A	343	LEU	0	-0.011	-0.002	15.451	0.034	0.034	0.000	0.000	0.000	0.000
140	A	344	ALA	0	0.025	-0.008	15.429	0.049	0.049	0.000	0.000	0.000	0.000
141	A	345	GLN	0	-0.094	-0.029	16.402	0.077	0.077	0.000	0.000	0.000	0.000
142	A	346	SER	0	0.038	0.002	12.440	0.073	0.073	0.000	0.000	0.000	0.000
143	A	347	GLY	0	0.043	0.022	11.826	0.120	0.120	0.000	0.000	0.000	0.000
144	A	348	LYS	1	0.892	0.941	12.194	-0.231	-0.231	0.000	0.000	0.000	0.000
145	A	349	ASP	-1	-0.904	-0.913	9.937	0.825	0.825	0.000	0.000	0.000	0.000
146	A	350	TYR	0	-0.108	-0.096	5.005	0.252	0.252	0.000	0.000	0.000	0.000
147	A	351	GLY	0	-0.042	-0.018	9.183	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	352	LEU	0	-0.010	0.006	10.546	-0.129	-0.129	0.000	0.000	0.000	0.000
149	A	353	THR	0	-0.033	-0.020	13.646	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	354	MET	0	-0.051	-0.007	15.286	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	355	THR	0	-0.014	-0.013	18.718	0.011	0.011	0.000	0.000	0.000	0.000
152	A	356	PRO	0	-0.020	-0.006	22.469	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	357	ALA	0	0.041	0.023	24.875	0.004	0.004	0.000	0.000	0.000	0.000
154	A	358	ASP	-1	-0.870	-0.923	25.727	0.043	0.043	0.000	0.000	0.000	0.000
155	A	359	LYS	1	0.850	0.908	27.235	-0.086	-0.086	0.000	0.000	0.000	0.000
156	A	360	SER	0	-0.016	0.010	28.335	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	361	ALA	0	-0.036	-0.028	28.786	0.009	0.009	0.000	0.000	0.000	0.000
158	A	362	THR	0	-0.060	-0.070	29.074	0.011	0.011	0.000	0.000	0.000	0.000
159	A	363	PHE	0	-0.003	-0.008	21.670	0.000	0.000	0.000	0.000	0.000	0.000
160	A	364	GLU	-1	-0.848	-0.882	27.278	0.064	0.064	0.000	0.000	0.000	0.000
161	A	365	THR	0	-0.003	-0.013	28.167	0.002	0.002	0.000	0.000	0.000	0.000
162	A	366	VAL	0	-0.029	-0.002	25.499	0.000	0.000	0.000	0.000	0.000	0.000
163	A	367	THR	0	0.039	0.004	28.590	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	368	TRP	0	0.047	0.005	28.570	0.003	0.003	0.000	0.000	0.000	0.000
165	A	369	GLU	-1	-0.975	-0.979	32.499	0.014	0.014	0.000	0.000	0.000	0.000
166	A	370	ASN	0	-0.026	-0.019	30.870	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	371	VAL	0	0.021	0.039	26.993	0.004	0.004	0.000	0.000	0.000	0.000
168	A	372	THR	0	-0.083	-0.070	28.117	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	373	PHE	0	0.049	0.019	22.307	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	374	LEU	0	-0.023	-0.003	24.647	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	375	LYS	1	0.809	0.881	27.400	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	376	ARG	1	0.808	0.905	29.830	0.002	0.002	0.000	0.000	0.000	0.000
173	A	377	PHE	0	0.056	0.035	30.907	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	378	PHE	0	0.025	0.016	28.406	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	379	ARG	1	0.850	0.913	34.293	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	380	ALA	0	0.029	0.022	38.058	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	381	ASP	-1	-0.722	-0.839	39.996	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	382	GLU	-1	-0.908	-0.957	43.029	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	383	LYS	1	0.867	0.955	46.286	0.010	0.010	0.000	0.000	0.000	0.000
180	A	384	TYR	0	-0.047	-0.045	44.722	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	385	PRO	0	0.033	0.013	42.784	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	386	PHE	0	-0.044	-0.031	39.701	0.000	0.000	0.000	0.000	0.000	0.000
183	A	387	LEU	0	-0.041	0.018	38.683	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	388	ILE	0	-0.011	-0.025	34.571	0.003	0.003	0.000	0.000	0.000	0.000
185	A	389	HIS	0	0.061	0.028	36.607	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	390	PRO	0	-0.016	0.004	33.486	0.002	0.002	0.000	0.000	0.000	0.000
187	A	391	VAL	0	-0.019	-0.029	35.032	0.001	0.001	0.000	0.000	0.000	0.000
188	A	392	MET	0	0.002	0.026	32.653	0.003	0.003	0.000	0.000	0.000	0.000
189	A	393	PRO	0	0.066	0.032	34.790	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	394	MET	0	0.054	0.028	37.741	0.000	0.000	0.000	0.000	0.000	0.000
191	A	395	LYS	1	0.852	0.941	37.325	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	396	GLU	-1	-0.752	-0.867	32.763	0.037	0.037	0.000	0.000	0.000	0.000
193	A	397	ILE	0	0.046	0.029	36.538	0.000	0.000	0.000	0.000	0.000	0.000
194	A	398	HIS	0	0.044	0.014	38.787	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	399	GLU	-1	-0.916	-0.957	37.086	0.042	0.042	0.000	0.000	0.000	0.000
196	A	400	SER	0	0.029	0.019	36.232	0.002	0.002	0.000	0.000	0.000	0.000
197	A	401	ILE	0	-0.055	-0.009	38.088	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	402	ARG	1	0.862	0.911	36.401	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	403	TRP	0	-0.008	0.007	42.021	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	404	THR	0	0.011	-0.008	41.254	0.002	0.002	0.000	0.000	0.000	0.000
201	A	405	LYS	1	0.979	0.997	42.048	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	406	ASP	-1	-0.837	-0.911	43.790	0.005	0.005	0.000	0.000	0.000	0.000
203	A	407	PRO	0	0.013	-0.010	45.159	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	408	ARG	1	0.965	0.989	46.436	0.001	0.001	0.000	0.000	0.000	0.000
205	A	409	ASN	0	-0.033	-0.018	41.675	0.000	0.000	0.000	0.000	0.000	0.000
206	A	410	THR	0	-0.018	-0.015	43.228	0.000	0.000	0.000	0.000	0.000	0.000
207	A	411	GLN	0	0.057	0.035	44.744	0.001	0.001	0.000	0.000	0.000	0.000
208	A	412	ASP	-1	-0.817	-0.904	41.970	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	413	HIS	0	-0.038	-0.009	37.634	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	414	VAL	0	0.051	0.017	40.897	0.001	0.001	0.000	0.000	0.000	0.000
211	A	415	ARG	1	0.870	0.933	41.480	0.007	0.007	0.000	0.000	0.000	0.000
212	A	416	SER	0	-0.053	-0.039	38.060	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	417	LEU	0	0.027	0.015	38.179	0.000	0.000	0.000	0.000	0.000	0.000
214	A	418	CYS	0	-0.047	-0.017	40.507	0.001	0.001	0.000	0.000	0.000	0.000
215	A	419	LEU	0	-0.039	-0.030	39.862	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	420	LEU	0	-0.008	0.005	35.296	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	421	ALA	0	-0.017	-0.018	38.898	0.001	0.001	0.000	0.000	0.000	0.000
218	A	422	TRP	0	0.014	0.009	41.336	0.002	0.002	0.000	0.000	0.000	0.000
219	A	423	HIS	1	0.814	0.894	38.664	0.008	0.008	0.000	0.000	0.000	0.000
220	A	424	ASN	0	-0.067	-0.038	39.747	0.002	0.002	0.000	0.000	0.000	0.000
221	A	425	GLY	0	0.062	0.041	42.592	0.001	0.001	0.000	0.000	0.000	0.000
222	A	426	GLU	-1	-0.929	-0.977	45.940	0.001	0.001	0.000	0.000	0.000	0.000
223	A	427	GLU	-1	-0.894	-0.943	49.285	0.011	0.011	0.000	0.000	0.000	0.000
224	A	428	GLU	-1	-0.823	-0.912	45.097	0.016	0.016	0.000	0.000	0.000	0.000
225	A	429	TYR	0	-0.041	-0.035	45.219	0.001	0.001	0.000	0.000	0.000	0.000
226	A	430	ASN	0	0.067	0.013	47.394	0.000	0.000	0.000	0.000	0.000	0.000
227	A	431	LYS	1	0.791	0.900	49.140	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	432	PHE	0	-0.006	-0.024	43.298	0.001	0.001	0.000	0.000	0.000	0.000
229	A	433	LEU	0	0.011	-0.005	48.040	0.001	0.001	0.000	0.000	0.000	0.000
230	A	434	ALA	0	-0.006	0.001	50.228	0.000	0.000	0.000	0.000	0.000	0.000
231	A	435	LYS	1	0.885	0.944	45.356	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	436	ILE	0	-0.016	0.021	45.986	0.001	0.001	0.000	0.000	0.000	0.000
233	A	437	ARG	1	0.921	0.974	50.185	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	438	SER	0	-0.004	-0.006	52.859	0.000	0.000	0.000	0.000	0.000	0.000
235	A	439	VAL	0	-0.009	-0.004	51.931	0.000	0.000	0.000	0.000	0.000	0.000
236	A	440	PRO	0	0.014	-0.021	54.778	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	441	ILE	0	0.018	0.010	49.763	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	442	GLY	0	0.056	0.022	50.723	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	443	ARG	1	0.804	0.893	51.597	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	444	ALA	0	-0.033	-0.007	53.367	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	445	LEU	0	-0.030	0.000	47.759	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	446	ALA	0	-0.029	-0.009	50.619	0.000	0.000	0.000	0.000	0.000	0.000
243	A	447	LEU	0	-0.018	-0.028	47.877	0.000	0.000	0.000	0.000	0.000	0.000
244	A	448	PRO	0	0.015	0.008	46.427	0.000	0.000	0.000	0.000	0.000	0.000
245	A	449	GLU	-1	-0.828	-0.899	49.518	0.001	0.001	0.000	0.000	0.000	0.000
246	A	450	TYR	0	0.049	0.029	46.316	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	451	SER	0	-0.005	-0.002	48.908	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	452	THR	0	-0.019	-0.009	50.283	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	453	LEU	0	-0.074	-0.030	44.581	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	454	TYR	0	-0.022	-0.037	45.285	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	455	ASP	-1	-0.861	-0.940	46.212	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	456	ARG	1	0.907	0.954	43.435	0.013	0.013	0.000	0.000	0.000	0.000
253	A	457	TRP	0	-0.063	-0.037	38.632	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	458	LEU	0	-0.013	0.008	42.899	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	459	ASP	-1	-0.917	-0.961	44.856	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	460	SER	0	-0.166	-0.086	41.243	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	461	PHE	0	-0.013	0.001	37.338	-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)