FMO DATABASE

FMODB ID: 7658K

Calculation Name: 4EQY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQY

Chain ID: A

ChEMBL ID:

UniProt ID: Q2SWY6

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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3111177.133941
FMO2-HF: Nuclear repulsion	3014056.158049
FMO2-HF: Total energy	-97120.975893
FMO2-MP2: Total energy	-97406.372287

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-15.776	-9.502	1.401	-3.799	-3.876	-0.025

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.002

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	5	ILE	0	0.057	0.037	3.202	-0.488	2.172	0.001	-1.279	-1.383	0.005
4	A	6	HIS	0	0.025	0.036	2.258	-10.223	-7.468	1.341	-2.249	-1.847	-0.032
5	A	7	PRO	0	0.024	-0.009	2.994	-0.256	0.558	0.060	-0.270	-0.604	0.002
6	A	8	THR	0	-0.038	-0.035	5.243	0.238	0.283	-0.001	-0.001	-0.042	0.000
7	A	9	ALA	0	-0.045	-0.002	6.988	0.250	0.250	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.017	-0.008	8.640	0.034	0.034	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.008	-0.003	8.780	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.851	-0.912	11.616	-0.455	-0.455	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.024	-0.033	15.228	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.005	0.003	16.543	0.052	0.052	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.020	0.040	14.236	0.026	0.026	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.107	-0.056	15.145	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.006	-0.004	10.266	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	18	HIS	0	0.084	0.072	12.392	-0.103	-0.103	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.871	-0.951	9.742	-0.933	-0.933	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.109	-0.094	8.324	-0.272	-0.272	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.030	0.008	9.737	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.900	-0.934	6.304	-2.746	-2.746	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.020	0.001	6.745	0.792	0.792	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.006	0.015	6.405	-0.990	-0.990	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.018	-0.036	8.320	0.024	0.024	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.003	-0.016	9.193	0.157	0.157	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.009	0.024	10.540	0.147	0.147	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.006	-0.009	11.416	-0.103	-0.103	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.013	-0.006	12.003	0.034	0.034	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.074	0.034	14.376	0.009	0.009	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.026	-0.042	17.271	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.103	-0.040	18.878	0.040	0.040	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.014	0.010	17.062	0.031	0.031	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.019	-0.010	17.725	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.035	-0.021	13.435	0.017	0.017	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.061	0.032	15.444	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.004	-0.009	14.219	-0.120	-0.120	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.739	0.812	12.413	0.612	0.612	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.011	0.023	13.464	0.051	0.051	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.047	-0.019	10.853	-0.205	-0.205	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.019	0.005	11.368	0.257	0.257	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.000	0.000	11.090	-0.298	-0.298	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.001	-0.023	11.855	0.021	0.021	0.000	0.000	0.000	0.000
42	A	44	HIS	0	-0.044	-0.049	12.748	0.182	0.182	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.028	0.007	14.384	0.131	0.131	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.007	0.011	14.956	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.009	-0.003	15.285	0.062	0.062	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.888	-0.961	17.635	-0.472	-0.472	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.062	0.050	20.335	0.012	0.012	0.000	0.000	0.000	0.000
48	A	50	HIS	0	-0.040	-0.016	22.245	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.009	-0.032	20.961	0.050	0.050	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.053	-0.021	21.112	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.013	-0.009	17.682	0.030	0.030	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.069	0.041	19.512	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.857	-0.938	17.815	-0.598	-0.598	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.815	-0.882	16.936	-0.478	-0.478	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.039	-0.013	17.617	0.101	0.101	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.940	0.965	15.029	0.510	0.510	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.024	0.006	16.172	0.113	0.113	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.005	0.010	15.632	-0.120	-0.120	0.000	0.000	0.000	0.000
59	A	61	HIS	0	0.012	0.012	13.825	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.036	-0.022	17.105	0.082	0.082	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.018	0.012	18.088	0.066	0.066	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.041	-0.007	18.935	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.025	-0.008	19.631	0.045	0.045	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.053	0.016	20.940	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.034	0.033	23.582	0.011	0.011	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.944	0.973	25.305	0.278	0.278	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.005	0.002	28.696	0.005	0.005	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.007	0.008	31.785	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.815	-0.907	34.045	-0.163	-0.163	0.000	0.000	0.000	0.000
70	A	72	MET	0	0.009	-0.002	36.898	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.840	0.897	39.245	0.168	0.168	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.041	-0.019	30.448	0.001	0.001	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.751	0.858	36.005	0.173	0.173	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.884	-0.947	31.266	-0.224	-0.224	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.815	-0.897	31.751	-0.204	-0.204	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.024	0.012	29.177	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.068	-0.051	29.977	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.968	0.970	27.425	0.258	0.258	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.001	0.010	23.633	0.022	0.022	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.050	-0.026	25.043	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.017	-0.013	21.951	0.021	0.021	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.056	0.043	23.565	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.816	-0.907	21.942	-0.488	-0.488	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.735	0.830	21.224	0.373	0.373	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.037	-0.006	22.029	0.072	0.072	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.037	-0.011	20.787	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.010	-0.005	20.665	0.052	0.052	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.846	0.907	20.414	0.365	0.365	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.762	-0.861	19.490	-0.513	-0.513	0.000	0.000	0.000	0.000
90	A	92	PHE	0	-0.020	-0.022	22.047	0.043	0.043	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.042	-0.004	22.556	0.024	0.024	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.002	-0.015	23.794	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.013	0.014	23.603	0.024	0.024	0.000	0.000	0.000	0.000
94	A	96	HIS	0	0.016	0.012	25.449	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.044	0.037	26.294	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.021	0.014	28.672	0.016	0.016	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.078	-0.076	32.243	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.017	-0.006	35.318	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.045	-0.021	37.482	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.854	-0.890	37.742	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.044	0.020	36.834	0.005	0.005	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.040	-0.016	34.460	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.078	-0.051	29.791	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.003	-0.002	29.015	0.023	0.023	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.007	-0.008	29.028	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.019	-0.008	25.565	0.014	0.014	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.038	0.029	27.686	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.759	-0.866	26.246	-0.363	-0.363	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.809	-0.895	25.657	-0.271	-0.271	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.055	-0.021	26.459	0.046	0.046	0.000	0.000	0.000	0.000
111	A	113	TRP	0	-0.015	-0.012	23.542	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.019	-0.002	25.232	0.029	0.029	0.000	0.000	0.000	0.000
113	A	115	MET	0	-0.040	-0.010	25.099	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.054	0.024	25.421	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.025	-0.032	26.327	0.031	0.031	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.053	0.005	27.712	0.017	0.017	0.000	0.000	0.000	0.000
117	A	119	HIS	0	0.007	0.024	27.805	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.012	-0.001	27.826	0.020	0.020	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.073	0.028	29.867	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	122	HIS	1	0.859	0.924	31.966	0.204	0.204	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.710	-0.819	32.587	-0.203	-0.203	0.000	0.000	0.000	0.000
122	A	124	CYS	0	-0.084	-0.011	32.342	0.015	0.015	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.847	0.922	32.903	0.174	0.174	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.027	-0.029	30.810	0.015	0.015	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.042	0.034	31.816	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.040	0.001	30.613	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	129	HIS	0	-0.020	-0.005	29.919	0.026	0.026	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.041	-0.002	31.073	0.016	0.016	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.034	-0.018	30.306	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.010	0.005	29.829	0.018	0.018	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.013	-0.032	30.077	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	134	SER	0	0.017	-0.015	29.998	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.024	-0.027	30.521	0.013	0.013	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.033	0.013	32.320	0.013	0.013	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.033	-0.022	32.336	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.020	-0.010	32.798	0.022	0.022	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.022	0.013	34.371	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.034	0.013	35.740	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	141	HIS	0	-0.071	-0.063	36.356	0.013	0.013	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.021	-0.010	36.446	0.011	0.011	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.873	-0.913	36.369	-0.175	-0.175	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.011	-0.019	34.196	0.010	0.010	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.038	0.020	35.941	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.802	-0.913	35.034	-0.203	-0.203	0.000	0.000	0.000	0.000
145	A	147	TRP	0	-0.006	-0.021	33.621	0.016	0.016	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.043	0.005	35.810	0.008	0.008	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.026	-0.012	34.950	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	150	VAL	0	0.026	0.010	35.145	0.013	0.013	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.005	0.011	35.099	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.025	0.001	34.795	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	153	MET	0	-0.026	-0.009	35.134	0.008	0.008	0.000	0.000	0.000	0.000
152	A	154	SER	0	0.016	0.027	36.798	0.012	0.012	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.015	0.026	37.033	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.022	-0.020	38.076	0.011	0.011	0.000	0.000	0.000	0.000
155	A	157	HIS	0	-0.054	-0.047	39.220	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.031	0.016	40.060	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.010	-0.012	40.612	0.013	0.013	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.069	-0.007	41.667	0.006	0.006	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.818	0.908	40.889	0.120	0.120	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.008	-0.015	38.229	0.009	0.009	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.056	0.030	40.390	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.051	0.028	39.572	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	HIS	0	0.017	0.000	38.737	0.011	0.011	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.050	-0.007	40.550	0.006	0.006	0.000	0.000	0.000	0.000
165	A	167	MET	0	-0.046	-0.034	39.346	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.001	0.012	39.876	0.009	0.009	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.019	-0.001	39.883	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.001	-0.014	39.265	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.029	-0.005	39.697	0.009	0.009	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.028	-0.008	41.227	0.011	0.011	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.033	-0.012	41.660	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.025	0.020	41.602	0.008	0.008	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.023	-0.009	43.478	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.036	-0.013	46.146	0.003	0.003	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.702	-0.826	45.169	-0.133	-0.133	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.023	-0.015	42.297	0.007	0.007	0.000	0.000	0.000	0.000
177	A	179	PRO	0	0.014	0.007	44.870	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	PRO	0	0.042	0.023	44.018	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	181	PHE	0	-0.015	-0.017	43.800	0.006	0.006	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.062	-0.006	45.253	0.006	0.006	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.014	0.013	44.113	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	184	ALA	0	-0.003	-0.003	44.625	0.006	0.006	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.019	0.008	44.542	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.049	0.037	45.666	0.006	0.006	0.000	0.000	0.000	0.000
185	A	187	ASN	0	0.041	0.032	45.768	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.888	0.919	47.530	0.111	0.111	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.009	-0.004	45.443	0.003	0.003	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.851	-0.886	47.596	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	191	PRO	0	-0.009	-0.009	49.153	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	HIS	0	-0.037	-0.023	48.300	0.007	0.007	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.007	-0.001	49.729	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	ILE	0	0.022	0.007	47.786	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.021	-0.017	40.665	0.006	0.006	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.007	-0.013	44.480	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.760	-0.862	43.075	-0.091	-0.091	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.033	0.007	40.234	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.027	0.012	40.538	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.853	0.901	42.759	0.086	0.086	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.856	0.897	38.555	0.120	0.120	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.843	0.941	36.285	0.153	0.153	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.021	0.029	39.364	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	204	PHE	0	-0.037	-0.011	41.281	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.017	-0.048	44.980	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.015	-0.019	48.264	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.864	-0.932	50.933	-0.066	-0.066	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.031	0.023	48.756	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.001	-0.007	46.332	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.091	-0.038	50.207	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.057	0.040	53.093	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.055	0.024	47.702	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.914	0.940	51.915	0.076	0.076	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.036	-0.014	53.832	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.067	0.046	53.374	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.004	0.001	51.685	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.905	0.936	54.431	0.068	0.068	0.000	0.000	0.000	0.000
216	A	218	ILE	0	0.030	0.026	58.037	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.006	0.019	52.997	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	TYR	0	-0.056	-0.069	51.871	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.859	0.926	55.792	0.077	0.077	0.000	0.000	0.000	0.000
220	A	222	ASN	0	0.031	0.018	60.110	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.044	-0.014	62.903	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.003	0.025	61.928	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.012	-0.038	62.320	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.001	-0.022	55.890	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.953	-0.975	59.861	-0.065	-0.065	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.768	-0.856	62.029	-0.061	-0.061	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.020	-0.012	58.702	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.871	0.925	55.708	0.085	0.085	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.045	0.041	58.885	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	GLN	0	0.018	-0.002	61.562	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.043	-0.026	54.834	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.003	-0.014	57.222	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.916	-0.940	58.401	-0.063	-0.063	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.077	-0.032	56.509	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.077	-0.054	54.583	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	GLN	0	-0.078	-0.035	55.728	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.027	-0.003	58.116	0.003	0.003	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.010	-0.003	57.604	0.003	0.003	0.000	0.000	0.000	0.000
239	A	241	GLY	0	-0.034	-0.020	55.969	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.810	-0.880	50.753	-0.078	-0.078	0.000	0.000	0.000	0.000
241	A	243	GLY	0	-0.075	-0.047	50.558	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.792	-0.863	51.745	-0.077	-0.077	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.030	0.004	47.961	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.016	-0.007	47.641	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	247	VAL	0	0.022	-0.006	48.575	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.882	0.927	50.763	0.095	0.095	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.003	0.009	46.243	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.052	-0.031	48.347	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.031	0.013	49.790	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.779	-0.869	49.259	-0.100	-0.100	0.000	0.000	0.000	0.000
251	A	253	PHE	0	-0.009	0.005	43.612	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	VAL	0	-0.053	-0.029	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.880	-0.934	51.573	-0.085	-0.085	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.028	-0.014	48.211	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.087	-0.058	48.553	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	258	GLN	0	0.004	-0.002	46.678	0.003	0.003	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.862	0.928	45.343	0.128	0.128	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.034	0.040	49.529	0.004	0.004	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.014	-0.007	49.517	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.003	0.001	47.281	0.004	0.004	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.860	0.905	50.650	0.085	0.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)