FMO DATABASE

FMODB ID: 2NGZR

Calculation Name: 1DB3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DB3

Chain ID: A

ChEMBL ID:

UniProt ID: P0AC88

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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5272175.649074
FMO2-HF: Nuclear repulsion	5139181.335577
FMO2-HF: Total energy	-132994.313496
FMO2-MP2: Total energy	-133382.489714

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:1:SER)

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

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.
-24.821	-15.38	1.871	-5.415	-5.894	-0.011

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.005

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	3	VAL	0	-0.004	-0.001	2.590	-8.557	-4.417	0.338	-2.543	-1.935	-0.013
4	A	4	ALA	0	0.009	0.007	5.022	0.954	1.010	-0.001	-0.004	-0.050	0.000
5	A	5	LEU	0	0.004	0.005	8.162	0.250	0.250	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.005	-0.002	11.450	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.029	0.010	14.077	0.076	0.076	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.028	0.013	17.703	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.056	-0.036	14.165	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.009	-0.014	17.315	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.010	0.027	20.094	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.012	-0.002	20.780	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.766	-0.876	20.202	-0.355	-0.355	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.051	0.040	16.945	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.027	-0.009	15.838	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.047	-0.002	16.145	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.018	0.000	13.037	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.021	-0.001	11.683	-0.150	-0.150	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.853	-0.892	11.095	-0.294	-0.294	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.004	0.001	11.903	0.021	0.021	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.011	-0.003	8.084	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.034	-0.013	7.196	-0.305	-0.305	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.887	-0.907	7.726	-0.212	-0.212	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.804	0.889	7.255	0.830	0.830	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.019	-0.008	4.283	-0.429	-0.285	-0.001	-0.023	-0.120	0.000
26	A	26	TYR	0	-0.074	-0.063	2.717	-2.108	-0.087	0.843	-1.300	-1.564	-0.012
27	A	27	GLU	-1	-0.875	-0.908	3.062	2.705	3.671	0.053	-0.358	-0.660	-0.001
28	A	28	VAL	0	-0.030	-0.033	4.262	-0.897	-0.914	-0.001	-0.009	0.028	0.000
29	A	29	HIS	0	0.035	0.021	7.462	0.620	0.620	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.027	0.004	10.669	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.007	0.019	14.153	0.077	0.077	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.955	0.969	17.819	0.168	0.168	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.771	0.842	20.785	0.265	0.265	0.000	0.000	0.000	0.000
34	A	55	PRO	0	0.021	0.011	10.514	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	56	LYS	1	0.866	0.926	2.646	-11.114	-8.983	0.640	-1.178	-1.593	0.015
36	A	57	PHE	0	0.018	0.011	7.407	-0.455	-0.455	0.000	0.000	0.000	0.000
37	A	58	HIS	0	-0.016	-0.013	8.566	0.249	0.249	0.000	0.000	0.000	0.000
38	A	59	LEU	0	-0.035	-0.013	12.123	-0.131	-0.131	0.000	0.000	0.000	0.000
39	A	60	HIS	0	-0.002	-0.008	12.366	0.106	0.106	0.000	0.000	0.000	0.000
40	A	61	TYR	0	-0.002	-0.007	17.315	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	62	GLY	0	0.029	-0.008	20.568	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.793	-0.847	21.891	-0.268	-0.268	0.000	0.000	0.000	0.000
43	A	64	LEU	0	-0.026	-0.012	19.747	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	65	SER	0	0.018	-0.011	23.507	0.005	0.005	0.000	0.000	0.000	0.000
45	A	66	ASP	-1	-0.883	-0.943	25.291	-0.229	-0.229	0.000	0.000	0.000	0.000
46	A	67	THR	0	0.053	-0.001	24.193	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	68	SER	0	0.012	0.028	23.535	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	69	ASN	0	-0.022	-0.015	21.368	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	70	LEU	0	-0.002	0.000	19.501	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	71	THR	0	0.021	-0.003	18.487	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	72	ARG	1	0.775	0.874	17.352	0.261	0.261	0.000	0.000	0.000	0.000
52	A	73	ILE	0	-0.011	-0.003	14.792	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	74	LEU	0	0.018	0.010	14.159	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.947	0.985	14.043	0.218	0.218	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.885	-0.923	14.119	-0.323	-0.323	0.000	0.000	0.000	0.000
56	A	77	VAL	0	-0.029	-0.011	9.052	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	78	GLN	0	-0.073	-0.031	9.304	-0.366	-0.366	0.000	0.000	0.000	0.000
58	A	79	PRO	0	0.007	-0.001	8.547	-0.466	-0.466	0.000	0.000	0.000	0.000
59	A	80	ASP	-1	-0.798	-0.878	6.378	-4.712	-4.712	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.776	-0.817	9.233	-1.769	-1.769	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.024	0.013	10.803	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	83	TYR	0	-0.023	-0.041	10.791	0.230	0.230	0.000	0.000	0.000	0.000
63	A	84	ASN	0	0.021	0.007	15.504	0.070	0.070	0.000	0.000	0.000	0.000
64	A	85	LEU	0	-0.008	0.001	17.438	0.049	0.049	0.000	0.000	0.000	0.000
65	A	86	GLY	0	0.060	0.020	20.407	0.002	0.002	0.000	0.000	0.000	0.000
66	A	87	ALA	0	-0.028	-0.001	23.577	0.006	0.006	0.000	0.000	0.000	0.000
67	A	88	MET	0	0.013	-0.010	24.841	0.001	0.001	0.000	0.000	0.000	0.000
68	A	89	SER	0	-0.063	-0.052	27.700	0.012	0.012	0.000	0.000	0.000	0.000
69	A	90	HIS	0	-0.008	-0.018	31.425	0.009	0.009	0.000	0.000	0.000	0.000
70	A	91	VAL	0	0.023	0.012	34.274	0.007	0.007	0.000	0.000	0.000	0.000
71	A	92	ALA	0	-0.072	-0.025	29.945	0.008	0.008	0.000	0.000	0.000	0.000
72	A	93	VAL	0	-0.007	-0.002	30.505	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	94	SER	0	-0.058	-0.040	32.783	0.006	0.006	0.000	0.000	0.000	0.000
74	A	95	PHE	0	-0.034	-0.023	35.041	0.007	0.007	0.000	0.000	0.000	0.000
75	A	96	GLU	-1	-0.735	-0.804	29.952	-0.212	-0.212	0.000	0.000	0.000	0.000
76	A	97	SER	0	0.012	0.006	34.850	0.002	0.002	0.000	0.000	0.000	0.000
77	A	98	PRO	0	0.040	-0.006	35.253	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	99	GLU	-1	-0.950	-0.969	35.221	-0.160	-0.160	0.000	0.000	0.000	0.000
79	A	100	TYR	0	-0.062	-0.040	27.810	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	101	THR	0	0.002	-0.019	30.841	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	102	ALA	0	-0.021	-0.013	30.271	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.810	-0.884	29.807	-0.258	-0.258	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.017	-0.002	25.957	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	105	ASP	-1	-0.837	-0.907	25.704	-0.326	-0.326	0.000	0.000	0.000	0.000
85	A	106	ALA	0	-0.031	-0.002	26.988	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	107	MET	0	-0.008	-0.014	27.582	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	108	GLY	0	0.040	0.029	24.879	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	109	THR	0	-0.034	-0.023	23.019	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	110	LEU	0	0.004	0.008	23.427	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	111	ARG	1	0.766	0.868	24.052	0.263	0.263	0.000	0.000	0.000	0.000
91	A	112	LEU	0	-0.008	-0.002	17.821	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	113	LEU	0	-0.017	0.003	20.106	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	114	GLU	-1	-0.805	-0.900	21.937	-0.358	-0.358	0.000	0.000	0.000	0.000
94	A	115	ALA	0	-0.037	-0.009	20.032	0.008	0.008	0.000	0.000	0.000	0.000
95	A	116	ILE	0	-0.011	-0.011	16.608	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.846	0.924	19.077	0.380	0.380	0.000	0.000	0.000	0.000
97	A	118	PHE	0	-0.056	-0.013	22.160	0.023	0.023	0.000	0.000	0.000	0.000
98	A	119	LEU	0	-0.075	-0.044	17.124	0.033	0.033	0.000	0.000	0.000	0.000
99	A	120	GLY	0	0.004	0.022	18.233	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.041	-0.032	13.390	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.796	-0.891	16.135	-0.600	-0.600	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.911	0.947	16.125	0.501	0.501	0.000	0.000	0.000	0.000
103	A	124	LYS	1	0.797	0.906	7.687	2.708	2.708	0.000	0.000	0.000	0.000
104	A	125	THR	0	-0.038	-0.032	12.264	-0.178	-0.178	0.000	0.000	0.000	0.000
105	A	126	ARG	1	0.799	0.906	13.049	1.212	1.212	0.000	0.000	0.000	0.000
106	A	127	PHE	0	0.014	-0.014	14.385	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	128	TYR	0	0.031	0.002	16.537	0.075	0.075	0.000	0.000	0.000	0.000
108	A	129	GLN	0	-0.009	-0.012	18.225	0.008	0.008	0.000	0.000	0.000	0.000
109	A	130	ALA	0	0.012	0.014	21.206	0.021	0.021	0.000	0.000	0.000	0.000
110	A	131	SER	0	0.016	0.008	22.794	0.040	0.040	0.000	0.000	0.000	0.000
111	A	132	THR	0	-0.002	-0.013	26.335	0.000	0.000	0.000	0.000	0.000	0.000
112	A	133	SER	0	0.048	0.033	29.071	0.012	0.012	0.000	0.000	0.000	0.000
113	A	134	GLU	-1	-0.795	-0.889	32.164	-0.183	-0.183	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.036	-0.013	30.089	0.011	0.011	0.000	0.000	0.000	0.000
115	A	136	TYR	0	-0.007	-0.022	32.872	0.002	0.002	0.000	0.000	0.000	0.000
116	A	137	GLY	0	-0.059	-0.027	36.929	0.009	0.009	0.000	0.000	0.000	0.000
117	A	138	LEU	0	-0.101	-0.032	39.301	0.004	0.004	0.000	0.000	0.000	0.000
118	A	139	VAL	0	0.037	0.024	39.343	0.003	0.003	0.000	0.000	0.000	0.000
119	A	140	GLN	0	-0.063	-0.034	41.501	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.829	-0.890	39.870	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	142	ILE	0	0.011	0.027	40.348	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	143	PRO	0	-0.004	-0.011	36.675	0.007	0.007	0.000	0.000	0.000	0.000
123	A	144	GLN	0	0.001	-0.007	35.574	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.889	0.924	33.451	0.163	0.163	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.801	-0.921	29.119	-0.268	-0.268	0.000	0.000	0.000	0.000
126	A	147	THR	0	-0.021	-0.009	32.426	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.078	-0.022	35.830	0.006	0.006	0.000	0.000	0.000	0.000
128	A	149	PRO	0	0.013	0.009	36.293	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	150	PHE	0	0.003	-0.002	31.344	0.004	0.004	0.000	0.000	0.000	0.000
130	A	151	TYR	0	-0.010	-0.021	37.169	0.011	0.011	0.000	0.000	0.000	0.000
131	A	152	PRO	0	0.035	0.016	35.967	0.005	0.005	0.000	0.000	0.000	0.000
132	A	153	ARG	1	0.939	0.968	38.119	0.137	0.137	0.000	0.000	0.000	0.000
133	A	154	SER	0	0.018	0.014	36.558	0.005	0.005	0.000	0.000	0.000	0.000
134	A	155	PRO	0	0.059	0.016	37.364	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	156	TYR	0	0.030	0.022	29.293	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	157	ALA	0	0.041	0.019	32.752	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	158	VAL	0	-0.009	-0.002	33.679	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	159	ALA	0	0.009	0.011	31.364	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.917	0.951	25.126	0.340	0.340	0.000	0.000	0.000	0.000
140	A	161	LEU	0	-0.008	0.006	29.727	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	162	TYR	0	-0.016	-0.007	29.092	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	163	ALA	0	0.042	0.021	26.078	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	164	TYR	0	-0.027	-0.018	26.668	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	165	TRP	0	0.046	-0.001	27.905	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	166	ILE	0	-0.027	0.009	26.273	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	167	THR	0	0.003	-0.018	22.730	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	168	VAL	0	-0.072	-0.019	25.415	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.030	-0.009	27.715	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	170	TYR	0	-0.013	-0.048	24.217	0.011	0.011	0.000	0.000	0.000	0.000
150	A	171	ARG	1	0.739	0.870	24.304	0.383	0.383	0.000	0.000	0.000	0.000
151	A	172	GLU	-1	-0.866	-0.958	25.421	-0.306	-0.306	0.000	0.000	0.000	0.000
152	A	173	SER	0	-0.079	-0.041	28.933	0.023	0.023	0.000	0.000	0.000	0.000
153	A	174	TYR	0	-0.052	-0.040	25.286	0.021	0.021	0.000	0.000	0.000	0.000
154	A	175	GLY	0	-0.012	0.017	24.885	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	176	MET	0	-0.051	-0.007	20.439	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	177	TYR	0	0.001	-0.023	17.580	0.017	0.017	0.000	0.000	0.000	0.000
157	A	178	ALA	0	0.009	0.004	18.662	-0.082	-0.082	0.000	0.000	0.000	0.000
158	A	179	CYS	0	-0.026	-0.014	20.262	0.035	0.035	0.000	0.000	0.000	0.000
159	A	180	ASN	0	0.006	0.008	21.543	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	181	GLY	0	0.091	0.036	23.021	0.010	0.010	0.000	0.000	0.000	0.000
161	A	182	ILE	0	-0.053	-0.025	23.873	0.007	0.007	0.000	0.000	0.000	0.000
162	A	183	LEU	0	-0.041	-0.002	22.750	0.016	0.016	0.000	0.000	0.000	0.000
163	A	184	PHE	0	0.092	0.043	26.985	0.016	0.016	0.000	0.000	0.000	0.000
164	A	185	ASN	0	-0.043	-0.013	28.490	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	186	HIS	1	0.840	0.892	23.959	0.306	0.306	0.000	0.000	0.000	0.000
166	A	187	GLU	-1	-0.765	-0.838	27.604	-0.188	-0.188	0.000	0.000	0.000	0.000
167	A	188	SER	0	0.054	0.009	25.134	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	189	PRO	0	0.059	0.018	25.863	0.001	0.001	0.000	0.000	0.000	0.000
169	A	190	ARG	1	0.792	0.863	18.722	0.231	0.231	0.000	0.000	0.000	0.000
170	A	191	ARG	1	0.756	0.886	26.183	0.194	0.194	0.000	0.000	0.000	0.000
171	A	192	GLY	0	0.029	0.009	28.270	0.014	0.014	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.783	-0.888	30.271	-0.089	-0.089	0.000	0.000	0.000	0.000
173	A	194	THR	0	-0.018	0.000	33.500	0.005	0.005	0.000	0.000	0.000	0.000
174	A	195	PHE	0	-0.015	-0.002	30.036	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	196	VAL	0	0.023	-0.012	34.552	0.007	0.007	0.000	0.000	0.000	0.000
176	A	197	THR	0	-0.021	-0.029	32.611	0.009	0.009	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.847	0.912	29.605	0.118	0.118	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.906	0.966	34.263	0.097	0.097	0.000	0.000	0.000	0.000
179	A	200	ILE	0	-0.030	-0.017	37.754	0.008	0.008	0.000	0.000	0.000	0.000
180	A	201	THR	0	-0.019	-0.032	34.652	0.004	0.004	0.000	0.000	0.000	0.000
181	A	202	ARG	1	0.836	0.900	35.880	0.082	0.082	0.000	0.000	0.000	0.000
182	A	203	ALA	0	-0.001	0.001	37.658	0.007	0.007	0.000	0.000	0.000	0.000
183	A	204	ILE	0	-0.017	-0.014	40.447	0.006	0.006	0.000	0.000	0.000	0.000
184	A	205	ALA	0	0.027	0.019	38.493	0.006	0.006	0.000	0.000	0.000	0.000
185	A	206	ASN	0	-0.009	-0.037	40.315	0.007	0.007	0.000	0.000	0.000	0.000
186	A	207	ILE	0	-0.046	-0.006	42.516	0.004	0.004	0.000	0.000	0.000	0.000
187	A	208	ALA	0	0.007	0.015	43.282	0.004	0.004	0.000	0.000	0.000	0.000
188	A	209	GLN	0	-0.042	-0.038	41.655	0.007	0.007	0.000	0.000	0.000	0.000
189	A	210	GLY	0	0.022	0.015	45.025	0.003	0.003	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.063	-0.020	42.194	0.001	0.001	0.000	0.000	0.000	0.000
191	A	212	GLU	-1	-0.885	-0.935	42.757	-0.061	-0.061	0.000	0.000	0.000	0.000
192	A	213	SER	0	0.004	-0.018	47.208	0.002	0.002	0.000	0.000	0.000	0.000
193	A	214	CYS	0	-0.058	-0.019	48.543	0.000	0.000	0.000	0.000	0.000	0.000
194	A	215	LEU	0	0.020	0.028	42.655	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	216	TYR	0	0.023	0.007	46.233	0.001	0.001	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.017	-0.017	42.292	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	218	GLY	0	0.067	0.033	45.012	0.003	0.003	0.000	0.000	0.000	0.000
198	A	219	ASN	0	0.028	-0.006	46.710	0.005	0.005	0.000	0.000	0.000	0.000
199	A	220	MET	0	-0.015	-0.002	45.502	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.786	-0.879	45.702	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	222	SER	0	-0.074	-0.021	42.606	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	223	LEU	0	0.060	0.024	41.323	0.001	0.001	0.000	0.000	0.000	0.000
203	A	224	ARG	1	0.884	0.933	36.400	0.122	0.122	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.686	-0.817	32.448	-0.187	-0.187	0.000	0.000	0.000	0.000
205	A	226	TRP	0	-0.068	-0.043	31.780	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	227	GLY	0	0.100	0.042	28.115	0.006	0.006	0.000	0.000	0.000	0.000
207	A	228	HIS	0	-0.002	-0.016	24.084	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	229	ALA	0	0.008	-0.010	22.561	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	230	LYS	1	0.838	0.918	19.818	0.133	0.133	0.000	0.000	0.000	0.000
210	A	231	ASP	-1	-0.781	-0.881	19.385	-0.291	-0.291	0.000	0.000	0.000	0.000
211	A	232	TYR	0	0.007	-0.010	20.701	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	233	VAL	0	-0.043	-0.019	16.718	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	234	LYS	1	0.888	0.950	15.964	0.242	0.242	0.000	0.000	0.000	0.000
214	A	235	MET	0	0.025	0.024	16.641	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	236	GLN	0	0.035	0.013	17.254	0.002	0.002	0.000	0.000	0.000	0.000
216	A	237	TRP	0	0.016	0.011	9.507	0.157	0.157	0.000	0.000	0.000	0.000
217	A	238	MET	0	0.005	0.004	14.231	-0.072	-0.072	0.000	0.000	0.000	0.000
218	A	239	MET	0	-0.033	0.013	16.167	0.006	0.006	0.000	0.000	0.000	0.000
219	A	240	LEU	0	-0.031	0.004	13.387	0.037	0.037	0.000	0.000	0.000	0.000
220	A	241	GLN	0	-0.093	-0.064	11.023	-0.261	-0.261	0.000	0.000	0.000	0.000
221	A	242	GLN	0	-0.022	0.000	14.479	0.107	0.107	0.000	0.000	0.000	0.000
222	A	243	GLU	-1	-0.913	-0.957	16.869	-0.468	-0.468	0.000	0.000	0.000	0.000
223	A	244	GLN	0	-0.032	-0.028	19.039	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	245	PRO	0	-0.032	0.014	20.789	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	246	GLU	-1	-0.751	-0.875	21.768	-0.282	-0.282	0.000	0.000	0.000	0.000
226	A	247	ASP	-1	-0.744	-0.841	23.288	-0.429	-0.429	0.000	0.000	0.000	0.000
227	A	248	PHE	0	0.008	-0.009	22.885	0.024	0.024	0.000	0.000	0.000	0.000
228	A	249	VAL	0	-0.011	0.016	26.212	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	250	ILE	0	-0.050	-0.028	22.267	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	251	ALA	0	-0.008	-0.016	26.443	0.006	0.006	0.000	0.000	0.000	0.000
231	A	252	THR	0	-0.037	-0.042	28.604	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	253	GLY	0	0.058	0.028	30.682	0.005	0.005	0.000	0.000	0.000	0.000
233	A	254	VAL	0	-0.097	-0.041	33.853	0.014	0.014	0.000	0.000	0.000	0.000
234	A	255	GLN	0	0.007	0.000	35.709	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	256	TYR	0	-0.005	-0.011	35.575	0.010	0.010	0.000	0.000	0.000	0.000
236	A	257	SER	0	0.042	0.013	39.574	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.029	-0.020	40.519	0.000	0.000	0.000	0.000	0.000	0.000
238	A	259	ARG	1	0.770	0.837	41.837	0.074	0.074	0.000	0.000	0.000	0.000
239	A	260	GLN	0	0.085	0.063	41.373	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	261	PHE	0	-0.038	-0.014	34.253	0.001	0.001	0.000	0.000	0.000	0.000
241	A	262	VAL	0	0.009	-0.002	39.670	0.002	0.002	0.000	0.000	0.000	0.000
242	A	263	GLU	-1	-0.920	-0.957	42.235	-0.064	-0.064	0.000	0.000	0.000	0.000
243	A	264	MET	0	-0.066	-0.035	37.843	0.004	0.004	0.000	0.000	0.000	0.000
244	A	265	ALA	0	0.037	0.006	38.400	0.003	0.003	0.000	0.000	0.000	0.000
245	A	266	ALA	0	0.007	-0.002	39.337	0.004	0.004	0.000	0.000	0.000	0.000
246	A	267	ALA	0	-0.012	-0.008	41.504	0.005	0.005	0.000	0.000	0.000	0.000
247	A	268	GLN	0	-0.052	-0.010	36.383	0.005	0.005	0.000	0.000	0.000	0.000
248	A	269	LEU	0	-0.012	0.002	39.138	0.004	0.004	0.000	0.000	0.000	0.000
249	A	270	GLY	0	-0.002	0.016	42.018	0.004	0.004	0.000	0.000	0.000	0.000
250	A	271	ILE	0	-0.026	-0.003	44.751	0.003	0.003	0.000	0.000	0.000	0.000
251	A	272	LYS	1	0.940	0.977	46.058	0.034	0.034	0.000	0.000	0.000	0.000
252	A	273	LEU	0	0.013	-0.005	46.178	0.002	0.002	0.000	0.000	0.000	0.000
253	A	274	ARG	1	0.845	0.909	49.656	0.039	0.039	0.000	0.000	0.000	0.000
254	A	275	PHE	0	0.006	0.004	47.049	0.000	0.000	0.000	0.000	0.000	0.000
255	A	276	GLU	-1	-0.859	-0.897	52.992	-0.039	-0.039	0.000	0.000	0.000	0.000
256	A	277	GLY	0	0.046	0.026	56.071	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	278	THR	0	0.011	-0.007	55.204	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	279	GLY	0	0.074	0.028	53.492	0.001	0.001	0.000	0.000	0.000	0.000
259	A	280	VAL	0	-0.012	-0.020	53.356	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	281	GLU	-1	-0.876	-0.950	54.472	-0.048	-0.048	0.000	0.000	0.000	0.000
261	A	282	GLU	-1	-0.901	-0.884	50.842	-0.064	-0.064	0.000	0.000	0.000	0.000
262	A	283	LYS	1	0.847	0.907	52.599	0.049	0.049	0.000	0.000	0.000	0.000
263	A	284	GLY	0	0.015	0.008	50.267	0.000	0.000	0.000	0.000	0.000	0.000
264	A	285	ILE	0	-0.038	-0.046	51.331	0.002	0.002	0.000	0.000	0.000	0.000
265	A	286	VAL	0	0.040	0.019	50.002	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	287	VAL	0	-0.060	-0.018	51.957	0.003	0.003	0.000	0.000	0.000	0.000
267	A	288	SER	0	-0.009	-0.030	50.746	0.002	0.002	0.000	0.000	0.000	0.000
268	A	289	VAL	0	0.025	0.013	48.276	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	290	THR	0	-0.071	-0.031	46.944	0.003	0.003	0.000	0.000	0.000	0.000
270	A	291	GLY	0	0.021	0.006	45.562	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	292	HIS	0	-0.009	-0.016	45.242	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	293	ASP	-1	-0.828	-0.910	41.214	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	294	ALA	0	-0.006	0.004	43.738	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	295	PRO	0	-0.025	-0.014	45.940	0.000	0.000	0.000	0.000	0.000	0.000
275	A	296	GLY	0	-0.032	-0.010	48.109	0.001	0.001	0.000	0.000	0.000	0.000
276	A	297	VAL	0	-0.022	-0.001	47.948	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	298	LYS	1	0.847	0.901	50.797	0.030	0.030	0.000	0.000	0.000	0.000
278	A	299	PRO	0	0.003	-0.019	53.903	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	300	GLY	0	-0.043	-0.018	55.562	0.001	0.001	0.000	0.000	0.000	0.000
280	A	301	ASP	-1	-0.793	-0.866	53.178	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	302	VAL	0	-0.003	0.000	53.485	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	303	ILE	0	0.023	0.017	47.144	0.000	0.000	0.000	0.000	0.000	0.000
283	A	304	ILE	0	0.004	0.009	45.917	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	305	ALA	0	0.007	0.012	49.079	0.003	0.003	0.000	0.000	0.000	0.000
285	A	306	VAL	0	0.024	0.023	49.178	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	307	ASP	-1	-0.824	-0.900	48.668	-0.067	-0.067	0.000	0.000	0.000	0.000
287	A	308	PRO	0	0.008	-0.009	50.268	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	309	ARG	1	0.847	0.917	49.888	0.064	0.064	0.000	0.000	0.000	0.000
289	A	310	TYR	0	-0.042	-0.031	45.670	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	311	PHE	0	-0.011	0.014	47.375	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	312	ARG	1	0.967	0.964	47.306	0.093	0.093	0.000	0.000	0.000	0.000
292	A	313	PRO	0	-0.060	-0.024	48.431	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	314	ALA	0	-0.051	-0.030	46.175	0.001	0.001	0.000	0.000	0.000	0.000
294	A	315	GLU	-1	-1.047	-0.923	46.557	-0.093	-0.093	0.000	0.000	0.000	0.000
295	A	316	VAL	0	0.136	0.146	45.251	0.001	0.001	0.000	0.000	0.000	0.000
296	A	317	GLU	-1	-1.054	-1.181	43.484	-0.118	-0.118	0.000	0.000	0.000	0.000
297	A	318	THR	-1	-0.690	-0.848	40.482	-0.120	-0.120	0.000	0.000	0.000	0.000
298	A	319	LEU	0	-0.118	-0.060	35.333	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	320	LEU	0	-0.062	-0.039	35.721	0.003	0.003	0.000	0.000	0.000	0.000
300	A	321	GLY	0	-0.006	0.010	32.611	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	322	ASP	-1	-0.823	-0.908	33.501	-0.178	-0.178	0.000	0.000	0.000	0.000
302	A	323	PRO	0	-0.050	-0.023	28.427	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	324	THR	0	0.009	-0.017	29.014	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	325	LYS	1	0.842	0.930	27.410	0.314	0.314	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.028	0.004	24.783	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	327	HIS	0	-0.010	-0.011	25.014	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	328	GLU	-1	-0.975	-0.998	26.762	-0.198	-0.198	0.000	0.000	0.000	0.000
308	A	329	LYS	1	0.791	0.876	25.076	0.302	0.302	0.000	0.000	0.000	0.000
309	A	330	LEU	0	-0.025	-0.014	20.157	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	331	GLY	0	-0.015	0.023	21.682	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	332	TRP	0	-0.091	-0.049	20.497	0.012	0.012	0.000	0.000	0.000	0.000
312	A	333	LYS	1	0.962	0.970	23.117	0.199	0.199	0.000	0.000	0.000	0.000
313	A	334	PRO	0	-0.036	-0.003	24.196	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	335	GLU	-1	-0.877	-0.948	21.314	-0.244	-0.244	0.000	0.000	0.000	0.000
315	A	336	ILE	0	-0.067	-0.017	22.710	0.024	0.024	0.000	0.000	0.000	0.000
316	A	337	THR	0	-0.048	-0.060	26.665	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	338	LEU	0	0.042	0.011	30.353	0.000	0.000	0.000	0.000	0.000	0.000
318	A	339	ARG	1	0.994	0.984	32.479	0.078	0.078	0.000	0.000	0.000	0.000
319	A	340	GLU	-1	-0.831	-0.872	29.169	-0.105	-0.105	0.000	0.000	0.000	0.000
320	A	341	MET	0	-0.010	0.006	28.341	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	342	VAL	0	-0.004	-0.004	30.026	0.004	0.004	0.000	0.000	0.000	0.000
322	A	343	SER	0	-0.025	-0.013	32.349	0.007	0.007	0.000	0.000	0.000	0.000
323	A	344	GLU	-1	-0.797	-0.884	25.391	-0.139	-0.139	0.000	0.000	0.000	0.000
324	A	345	MET	0	-0.102	-0.050	30.188	0.000	0.000	0.000	0.000	0.000	0.000
325	A	346	VAL	0	0.034	0.013	31.680	0.005	0.005	0.000	0.000	0.000	0.000
326	A	347	ALA	0	0.006	0.015	32.005	0.006	0.006	0.000	0.000	0.000	0.000
327	A	348	ASN	0	-0.038	-0.020	29.492	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	349	ASP	-1	-0.732	-0.848	31.893	-0.086	-0.086	0.000	0.000	0.000	0.000
329	A	350	LEU	0	-0.025	-0.015	34.828	0.005	0.005	0.000	0.000	0.000	0.000
330	A	351	GLU	-1	-0.903	-0.936	31.805	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	352	ALA	0	-0.027	-0.020	33.964	0.006	0.006	0.000	0.000	0.000	0.000
332	A	353	ALA	0	0.049	0.025	35.753	0.004	0.004	0.000	0.000	0.000	0.000
333	A	354	LYS	1	0.906	0.945	38.765	0.023	0.023	0.000	0.000	0.000	0.000
334	A	355	LYS	1	0.710	0.864	32.884	0.026	0.026	0.000	0.000	0.000	0.000
335	A	356	HIS	0	-0.042	-0.030	37.963	0.005	0.005	0.000	0.000	0.000	0.000
336	A	357	SER	0	-0.044	-0.001	42.590	0.001	0.001	0.000	0.000	0.000	0.000

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