FMO DATABASE

FMODB ID: NNN7Q

Calculation Name: 5FPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FPW

Chain ID: A

ChEMBL ID:

UniProt ID: B2C331

Base Structure: X-ray

Registration Date: 2023-09-21

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4278498.382188
FMO2-HF: Nuclear repulsion	4162409.43667
FMO2-HF: Total energy	-116088.945518
FMO2-MP2: Total energy	-116422.855128

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-0.128	1.896	0.741	-0.971	-1.792	0

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.004

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	10	VAL	0	-0.006	-0.001	3.926	-1.350	-0.313	-0.009	-0.541	-0.487	0.001
4	A	11	LEU	0	-0.032	-0.009	6.715	0.352	0.352	0.000	0.000	0.000	0.000
5	A	12	THR	0	0.033	0.008	7.179	0.201	0.201	0.000	0.000	0.000	0.000
6	A	13	LYS	1	0.901	0.922	9.773	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	14	THR	0	0.038	0.012	12.065	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	15	PHE	0	0.002	0.015	10.447	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	16	VAL	0	0.035	0.011	12.534	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.852	-0.902	15.141	0.046	0.046	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.895	0.933	15.126	0.181	0.181	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.008	0.000	13.959	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	20	ASN	0	0.010	-0.013	17.850	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	21	GLN	0	-0.056	-0.019	20.471	0.009	0.009	0.000	0.000	0.000	0.000
15	A	22	LEU	0	-0.013	0.006	18.384	0.005	0.005	0.000	0.000	0.000	0.000
16	A	23	ASN	0	-0.037	-0.015	21.061	0.012	0.012	0.000	0.000	0.000	0.000
17	A	24	GLY	0	0.029	0.014	23.477	0.004	0.004	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.002	0.000	25.151	0.008	0.008	0.000	0.000	0.000	0.000
19	A	26	MET	0	-0.040	0.004	26.556	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	27	TRP	0	-0.058	-0.041	17.880	0.000	0.000	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.963	0.990	22.275	0.027	0.027	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.014	0.012	17.024	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	30	VAL	0	-0.037	-0.040	17.837	0.031	0.031	0.000	0.000	0.000	0.000
24	A	31	TYR	0	0.000	0.005	9.605	0.013	0.013	0.000	0.000	0.000	0.000
25	A	32	ASN	0	-0.029	-0.027	14.366	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.041	0.019	15.556	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.821	0.900	14.994	0.119	0.119	0.000	0.000	0.000	0.000
28	A	35	MET	0	-0.011	0.002	11.970	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	36	GLN	0	-0.034	-0.002	10.746	-0.118	-0.118	0.000	0.000	0.000	0.000
30	A	37	ASN	0	-0.009	-0.025	8.107	0.160	0.160	0.000	0.000	0.000	0.000
31	A	38	ILE	0	-0.031	0.020	6.524	0.038	0.038	0.000	0.000	0.000	0.000
32	A	39	THR	0	-0.017	-0.048	2.350	-1.191	-0.695	0.742	-0.323	-0.914	-0.001
33	A	40	PHE	0	0.036	-0.005	3.522	0.794	1.285	0.008	-0.107	-0.391	0.000
34	A	41	ALA	0	-0.046	-0.006	5.149	0.507	0.507	0.000	0.000	0.000	0.000
35	A	42	GLU	-1	-0.765	-0.865	6.123	-0.586	-0.586	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.036	0.022	8.223	0.139	0.139	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.859	0.920	9.662	0.716	0.716	0.000	0.000	0.000	0.000
38	A	45	ARG	1	0.806	0.892	11.477	0.341	0.341	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.022	0.029	13.359	0.055	0.055	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.058	-0.015	14.626	0.023	0.023	0.000	0.000	0.000	0.000
41	A	48	GLY	0	-0.002	-0.019	16.987	0.007	0.007	0.000	0.000	0.000	0.000
42	A	49	ALA	0	-0.032	0.008	19.458	0.023	0.023	0.000	0.000	0.000	0.000
43	A	50	TRP	0	-0.057	-0.017	20.429	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	51	ILE	0	0.052	0.003	24.686	0.011	0.011	0.000	0.000	0.000	0.000
45	A	52	GLN	0	0.028	0.016	27.772	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.970	0.976	29.167	0.131	0.131	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.041	0.019	31.890	0.002	0.002	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.051	0.043	34.258	0.006	0.006	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.017	-0.013	35.505	0.003	0.003	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.020	0.004	35.580	0.003	0.003	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.019	0.022	39.282	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	59	PRO	0	0.003	-0.005	40.612	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	60	VAL	0	0.053	0.031	41.176	0.003	0.003	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.843	0.909	42.913	0.053	0.053	0.000	0.000	0.000	0.000
55	A	62	PHE	0	0.041	0.034	41.979	0.002	0.002	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.048	0.017	47.819	0.001	0.001	0.000	0.000	0.000	0.000
57	A	64	GLU	-1	-0.792	-0.887	51.137	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.921	-0.951	53.336	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	66	GLN	0	0.031	0.029	47.660	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.040	-0.018	47.568	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.816	0.880	49.863	0.031	0.031	0.000	0.000	0.000	0.000
62	A	69	THR	0	-0.050	-0.021	48.784	0.001	0.001	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.918	-0.944	48.965	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.044	-0.023	43.409	0.000	0.000	0.000	0.000	0.000	0.000
65	A	72	PRO	0	0.010	0.021	43.352	0.000	0.000	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.740	-0.870	40.559	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	74	SER	0	-0.072	-0.057	39.629	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	75	PHE	0	0.011	0.016	39.112	0.004	0.004	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.755	-0.876	35.851	-0.062	-0.062	0.000	0.000	0.000	0.000
70	A	77	SER	0	0.035	-0.003	37.257	0.004	0.004	0.000	0.000	0.000	0.000
71	A	78	ALA	0	-0.048	-0.023	37.057	0.003	0.003	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.921	-0.965	39.147	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.847	0.933	42.242	0.042	0.042	0.000	0.000	0.000	0.000
74	A	81	TRP	0	-0.003	-0.001	41.472	0.001	0.001	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.001	0.018	42.157	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	83	ASN	0	0.029	-0.004	42.463	0.000	0.000	0.000	0.000	0.000	0.000
77	A	84	CYS	0	-0.068	0.013	40.255	0.005	0.005	0.000	0.000	0.000	0.000
78	A	85	PRO	0	-0.045	-0.012	37.993	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	86	THR	0	0.005	-0.033	35.163	0.000	0.000	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.018	-0.001	33.947	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.833	0.920	33.590	0.034	0.034	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.819	-0.871	31.618	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	90	ILE	0	-0.015	0.014	25.441	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.004	-0.002	25.840	0.006	0.006	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.785	-0.891	19.760	-0.125	-0.125	0.000	0.000	0.000	0.000
86	A	93	GLN	0	0.007	0.000	18.442	0.012	0.012	0.000	0.000	0.000	0.000
87	A	94	SER	0	0.027	0.003	18.102	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	95	ALA	0	0.019	0.004	13.520	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	96	CYS	0	-0.043	-0.010	15.457	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.820	0.935	15.023	0.307	0.307	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.014	-0.017	18.676	0.008	0.008	0.000	0.000	0.000	0.000
92	A	99	SER	0	0.029	0.013	20.804	0.019	0.019	0.000	0.000	0.000	0.000
93	A	100	TRP	0	0.007	-0.003	22.767	0.020	0.020	0.000	0.000	0.000	0.000
94	A	101	ALA	0	-0.010	0.008	25.294	0.011	0.011	0.000	0.000	0.000	0.000
95	A	102	VAL	0	-0.006	-0.014	23.933	0.010	0.010	0.000	0.000	0.000	0.000
96	A	103	SER	0	0.030	-0.012	25.520	0.012	0.012	0.000	0.000	0.000	0.000
97	A	104	THR	0	-0.040	-0.030	28.033	0.007	0.007	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.026	0.012	30.314	0.006	0.006	0.000	0.000	0.000	0.000
99	A	106	SER	0	0.016	0.033	29.920	0.007	0.007	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.024	0.015	31.863	0.005	0.005	0.000	0.000	0.000	0.000
101	A	108	ILE	0	-0.021	-0.006	34.012	0.005	0.005	0.000	0.000	0.000	0.000
102	A	109	SER	0	-0.041	-0.039	34.547	0.005	0.005	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.735	-0.835	34.994	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	111	ARG	1	0.791	0.875	37.718	0.065	0.065	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.019	0.011	39.520	0.002	0.002	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.032	-0.050	40.437	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	VAL	0	-0.020	-0.004	43.182	0.001	0.001	0.000	0.000	0.000	0.000
108	A	116	GLY	0	-0.043	-0.034	44.214	0.002	0.002	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.017	0.027	45.702	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.049	-0.036	44.029	0.002	0.002	0.000	0.000	0.000	0.000
111	A	119	GLN	0	-0.020	-0.035	43.321	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.051	0.013	40.500	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.034	0.008	39.810	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.789	0.861	34.679	0.038	0.038	0.000	0.000	0.000	0.000
115	A	123	ILE	0	0.023	0.013	34.168	0.003	0.003	0.000	0.000	0.000	0.000
116	A	124	SER	0	-0.058	-0.046	32.163	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.054	0.014	27.515	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	126	ALA	0	0.028	0.017	27.931	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	127	HIS	0	0.055	0.038	28.948	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.008	0.010	29.705	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.022	-0.013	24.334	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.019	-0.017	27.472	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	131	CYS	0	-0.068	-0.033	29.303	0.006	0.006	0.000	0.000	0.000	0.000
124	A	132	CYS	0	-0.030	0.033	29.221	0.001	0.001	0.000	0.000	0.000	0.000
125	A	133	LYS	1	0.882	0.926	29.596	0.069	0.069	0.000	0.000	0.000	0.000
126	A	134	GLN	0	0.069	0.035	30.433	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.024	0.004	26.180	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.008	0.016	23.707	0.009	0.009	0.000	0.000	0.000	0.000
129	A	138	GLY	0	0.034	0.006	23.321	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.907	0.954	18.732	0.116	0.116	0.000	0.000	0.000	0.000
131	A	141	GLY	0	0.030	0.019	19.228	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	142	GLY	0	0.023	-0.001	21.515	0.017	0.017	0.000	0.000	0.000	0.000
133	A	143	PHE	0	-0.007	0.010	25.143	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	144	PRO	0	0.044	0.018	26.586	0.009	0.009	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.030	0.020	29.570	0.008	0.008	0.000	0.000	0.000	0.000
136	A	146	PHE	0	-0.045	-0.022	30.802	0.006	0.006	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.027	0.000	30.355	0.006	0.006	0.000	0.000	0.000	0.000
138	A	148	TRP	0	0.023	0.005	32.441	0.008	0.008	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.891	0.946	35.347	0.078	0.078	0.000	0.000	0.000	0.000
140	A	150	TYR	0	0.036	0.009	34.726	0.005	0.005	0.000	0.000	0.000	0.000
141	A	151	TYR	0	0.003	-0.007	36.323	0.003	0.003	0.000	0.000	0.000	0.000
142	A	152	VAL	0	0.016	0.019	37.943	0.003	0.003	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.884	-0.938	39.696	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	154	TYR	0	-0.075	-0.056	38.258	0.004	0.004	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.038	0.037	39.600	0.003	0.003	0.000	0.000	0.000	0.000
146	A	156	ILE	0	-0.064	-0.034	33.820	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.050	0.031	36.024	0.003	0.003	0.000	0.000	0.000	0.000
148	A	158	SER	0	0.078	0.033	36.189	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	159	SER	0	-0.024	-0.042	33.099	0.001	0.001	0.000	0.000	0.000	0.000
150	A	160	TYR	0	-0.009	0.000	34.570	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	CYS	0	0.002	0.071	37.337	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	162	GLN	0	-0.029	-0.033	32.725	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.051	0.049	31.019	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.042	-0.037	21.747	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	165	PRO	0	-0.016	-0.004	25.044	0.003	0.003	0.000	0.000	0.000	0.000
156	A	166	PHE	0	-0.045	-0.020	20.734	0.003	0.003	0.000	0.000	0.000	0.000
157	A	167	PRO	0	0.040	0.032	20.422	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	168	HIS	1	0.898	0.937	19.814	0.048	0.048	0.000	0.000	0.000	0.000
159	A	169	CYS	0	-0.043	-0.007	14.448	0.009	0.009	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.894	-0.929	11.722	0.094	0.094	0.000	0.000	0.000	0.000
161	A	185	ASN	0	0.043	0.010	14.365	0.000	0.000	0.000	0.000	0.000	0.000
162	A	186	PHE	0	0.002	-0.002	16.196	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	187	ASP	-1	-0.854	-0.927	19.069	-0.123	-0.123	0.000	0.000	0.000	0.000
164	A	188	THR	0	-0.040	-0.018	21.044	0.001	0.001	0.000	0.000	0.000	0.000
165	A	189	PRO	0	0.021	0.030	23.879	0.006	0.006	0.000	0.000	0.000	0.000
166	A	190	LYS	1	0.900	0.932	26.845	0.040	0.040	0.000	0.000	0.000	0.000
167	A	192	GLN	0	0.022	0.008	32.806	0.004	0.004	0.000	0.000	0.000	0.000
168	A	193	ALA	0	0.033	0.018	35.683	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	194	THR	0	0.040	0.007	38.136	0.002	0.002	0.000	0.000	0.000	0.000
170	A	196	THR	0	0.038	0.008	32.947	0.001	0.001	0.000	0.000	0.000	0.000
171	A	197	ASP	-1	-0.822	-0.884	35.808	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	198	LYS	1	0.811	0.879	36.674	0.026	0.026	0.000	0.000	0.000	0.000
173	A	199	SER	0	-0.016	-0.016	41.666	0.000	0.000	0.000	0.000	0.000	0.000
174	A	200	ILE	0	-0.017	0.002	39.502	0.000	0.000	0.000	0.000	0.000	0.000
175	A	201	PRO	0	0.034	0.017	42.512	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	202	LEU	0	-0.014	-0.044	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.019	0.005	41.901	0.000	0.000	0.000	0.000	0.000	0.000
178	A	204	LYS	1	0.784	0.885	38.641	0.049	0.049	0.000	0.000	0.000	0.000
179	A	205	TYR	0	0.018	0.007	40.176	0.002	0.002	0.000	0.000	0.000	0.000
180	A	206	ARG	1	0.823	0.888	40.347	0.042	0.042	0.000	0.000	0.000	0.000
181	A	207	GLY	0	0.004	0.007	41.492	0.001	0.001	0.000	0.000	0.000	0.000
182	A	208	SER	0	-0.003	-0.034	42.350	0.000	0.000	0.000	0.000	0.000	0.000
183	A	209	ALA	0	-0.015	-0.009	43.639	0.000	0.000	0.000	0.000	0.000	0.000
184	A	210	THR	0	-0.053	-0.045	37.936	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	211	TYR	0	-0.058	-0.054	39.085	0.002	0.002	0.000	0.000	0.000	0.000
186	A	212	LEU	0	-0.044	-0.017	34.966	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	213	LEU	0	-0.043	-0.009	35.697	0.005	0.005	0.000	0.000	0.000	0.000
188	A	214	LEU	0	-0.014	-0.033	35.475	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	215	HIS	0	-0.030	-0.010	37.204	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	216	GLY	0	0.027	0.027	35.391	0.002	0.002	0.000	0.000	0.000	0.000
191	A	217	GLU	-1	-0.797	-0.907	36.398	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	218	GLU	-1	-0.771	-0.889	37.324	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	219	ASP	-1	-0.750	-0.888	38.449	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	220	TYR	0	-0.061	-0.051	31.051	0.002	0.002	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.818	0.911	37.505	0.059	0.059	0.000	0.000	0.000	0.000
196	A	222	ARG	1	0.842	0.906	39.874	0.050	0.050	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.705	-0.813	38.927	-0.056	-0.056	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.069	-0.022	35.452	0.002	0.002	0.000	0.000	0.000	0.000
199	A	225	TYR	0	0.035	0.010	39.592	0.003	0.003	0.000	0.000	0.000	0.000
200	A	226	PHE	0	-0.032	-0.015	43.040	0.003	0.003	0.000	0.000	0.000	0.000
201	A	227	ASN	0	-0.028	-0.023	41.957	0.004	0.004	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.058	0.053	39.835	0.000	0.000	0.000	0.000	0.000	0.000
203	A	229	PRO	0	-0.010	-0.008	34.212	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	230	PHE	0	0.002	0.002	32.672	0.002	0.002	0.000	0.000	0.000	0.000
205	A	231	VAL	0	-0.020	0.004	28.766	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	232	ALA	0	0.051	0.033	28.748	0.003	0.003	0.000	0.000	0.000	0.000
207	A	233	VAL	0	-0.052	-0.042	23.742	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	234	PHE	0	0.015	0.019	21.301	0.006	0.006	0.000	0.000	0.000	0.000
209	A	235	TYR	0	-0.046	-0.037	19.866	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	236	VAL	0	0.039	0.025	14.917	0.005	0.005	0.000	0.000	0.000	0.000
211	A	237	TYR	0	0.006	-0.014	14.583	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	238	THR	0	0.018	-0.016	9.186	0.083	0.083	0.000	0.000	0.000	0.000
213	A	239	ASP	-1	-0.689	-0.821	12.148	-0.275	-0.275	0.000	0.000	0.000	0.000
214	A	240	LEU	0	-0.015	0.004	14.838	0.043	0.043	0.000	0.000	0.000	0.000
215	A	241	PHE	0	-0.005	-0.022	12.141	0.013	0.013	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.039	0.023	14.254	0.037	0.037	0.000	0.000	0.000	0.000
217	A	243	TYR	0	-0.061	-0.023	15.716	0.047	0.047	0.000	0.000	0.000	0.000
218	A	244	LYS	1	0.831	0.919	19.344	0.061	0.061	0.000	0.000	0.000	0.000
219	A	245	SER	0	0.007	-0.014	21.966	0.011	0.011	0.000	0.000	0.000	0.000
220	A	246	GLY	0	0.018	0.008	24.908	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	247	VAL	0	-0.005	0.009	26.784	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	248	TYR	0	-0.025	-0.049	18.299	0.002	0.002	0.000	0.000	0.000	0.000
223	A	249	ARG	1	0.915	0.945	23.321	0.121	0.121	0.000	0.000	0.000	0.000
224	A	250	HIS	1	0.823	0.909	16.174	0.302	0.302	0.000	0.000	0.000	0.000
225	A	251	VAL	0	-0.083	-0.046	18.533	0.020	0.020	0.000	0.000	0.000	0.000
226	A	252	ASP	-1	-0.804	-0.896	15.174	-0.260	-0.260	0.000	0.000	0.000	0.000
227	A	253	GLY	0	-0.011	0.001	12.577	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	254	ASP	-1	-0.834	-0.915	9.842	-0.856	-0.856	0.000	0.000	0.000	0.000
229	A	255	PHE	0	-0.030	-0.008	12.560	0.024	0.024	0.000	0.000	0.000	0.000
230	A	256	LEU	0	-0.023	-0.007	9.662	-0.054	-0.054	0.000	0.000	0.000	0.000
231	A	257	GLY	0	0.012	0.007	13.443	0.008	0.008	0.000	0.000	0.000	0.000
232	A	258	GLY	0	0.049	0.043	16.974	0.011	0.011	0.000	0.000	0.000	0.000
233	A	259	THR	0	0.013	-0.011	18.897	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	260	ALA	0	0.002	0.000	20.984	0.010	0.010	0.000	0.000	0.000	0.000
235	A	261	VAL	0	0.002	0.026	23.456	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	262	LYS	1	0.855	0.917	26.169	0.076	0.076	0.000	0.000	0.000	0.000
237	A	263	VAL	0	0.003	0.010	29.590	0.000	0.000	0.000	0.000	0.000	0.000
238	A	264	VAL	0	0.013	-0.010	31.486	0.005	0.005	0.000	0.000	0.000	0.000
239	A	265	GLY	0	0.055	0.036	33.917	0.006	0.006	0.000	0.000	0.000	0.000
240	A	266	TRP	0	-0.069	-0.025	34.238	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	267	GLY	0	0.057	0.030	35.490	0.005	0.005	0.000	0.000	0.000	0.000
242	A	268	LYS	1	0.847	0.931	35.917	0.045	0.045	0.000	0.000	0.000	0.000
243	A	269	LEU	0	0.014	0.008	30.762	0.003	0.003	0.000	0.000	0.000	0.000
244	A	270	ASN	0	-0.009	-0.016	33.375	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.021	0.021	35.837	0.000	0.000	0.000	0.000	0.000	0.000
246	A	272	THR	0	0.004	0.009	30.719	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	273	PRO	0	-0.005	0.004	34.089	0.002	0.002	0.000	0.000	0.000	0.000
248	A	274	TYR	0	0.015	-0.013	30.844	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	275	TRP	0	-0.028	-0.024	30.158	0.009	0.009	0.000	0.000	0.000	0.000
250	A	276	LYS	1	0.839	0.907	30.209	0.056	0.056	0.000	0.000	0.000	0.000
251	A	277	VAL	0	-0.002	-0.012	26.437	0.002	0.002	0.000	0.000	0.000	0.000
252	A	278	ALA	0	0.038	0.026	27.389	0.000	0.000	0.000	0.000	0.000	0.000
253	A	279	ASN	0	-0.021	-0.014	19.723	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	280	THR	0	-0.031	-0.026	21.044	0.013	0.013	0.000	0.000	0.000	0.000
255	A	281	TRP	0	-0.042	-0.025	16.883	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	282	ASP	-1	-0.821	-0.909	19.439	-0.062	-0.062	0.000	0.000	0.000	0.000
257	A	283	THR	0	-0.036	-0.047	22.264	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	284	ASP	-1	-0.778	-0.867	19.306	-0.076	-0.076	0.000	0.000	0.000	0.000
259	A	285	TRP	0	-0.012	-0.001	17.246	0.006	0.006	0.000	0.000	0.000	0.000
260	A	286	GLY	0	0.007	0.011	20.415	0.006	0.006	0.000	0.000	0.000	0.000
261	A	287	MET	0	-0.012	0.004	22.388	0.015	0.015	0.000	0.000	0.000	0.000
262	A	288	ASP	-1	-0.845	-0.922	25.384	-0.046	-0.046	0.000	0.000	0.000	0.000
263	A	289	GLY	0	0.030	0.018	23.942	0.005	0.005	0.000	0.000	0.000	0.000
264	A	290	TYR	0	-0.082	-0.045	24.967	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	291	LEU	0	-0.027	-0.018	22.558	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	292	LEU	0	-0.011	0.005	25.663	0.006	0.006	0.000	0.000	0.000	0.000
267	A	293	ILE	0	-0.008	-0.002	24.164	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	294	LEU	0	-0.003	-0.006	27.254	0.009	0.009	0.000	0.000	0.000	0.000
269	A	295	ARG	1	0.728	0.855	29.441	0.059	0.059	0.000	0.000	0.000	0.000
270	A	296	GLY	0	0.054	0.025	32.690	0.004	0.004	0.000	0.000	0.000	0.000
271	A	297	ASN	0	-0.071	-0.043	28.958	0.007	0.007	0.000	0.000	0.000	0.000
272	A	298	ASN	0	-0.002	-0.007	29.518	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	299	GLU	-1	-0.743	-0.849	24.159	-0.170	-0.170	0.000	0.000	0.000	0.000
274	A	300	CYS	0	-0.094	-0.056	21.978	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	301	ASN	0	-0.020	-0.008	23.978	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	302	ILE	0	-0.007	0.004	26.087	0.004	0.004	0.000	0.000	0.000	0.000
277	A	303	GLU	-1	-0.753	-0.856	27.859	-0.088	-0.088	0.000	0.000	0.000	0.000
278	A	304	HIS	0	-0.035	-0.005	29.670	0.005	0.005	0.000	0.000	0.000	0.000
279	A	305	LEU	0	-0.041	-0.027	30.162	0.004	0.004	0.000	0.000	0.000	0.000
280	A	306	GLY	0	0.011	0.024	30.688	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	307	PHE	0	-0.063	-0.039	29.755	0.003	0.003	0.000	0.000	0.000	0.000
282	A	308	ALA	0	0.044	0.024	34.218	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	309	GLY	0	0.027	0.012	37.108	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	310	THR	0	0.008	0.024	40.096	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	311	PRO	0	0.054	0.044	42.329	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	312	GLU	-1	-0.849	-0.896	43.560	-0.040	-0.040	0.000	0.000	0.000	0.000
287	A	313	THR	0	-0.020	-0.002	46.557	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)