FMO DATABASE

FMODB ID: 2J7JR

Calculation Name: 3LH9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LH9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8C0E2

Base Structure: X-ray

Registration Date: 2023-06-21

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4021783.929889
FMO2-HF: Nuclear repulsion	3904040.718484
FMO2-HF: Total energy	-117743.211405
FMO2-MP2: Total energy	-118091.434296

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:9:SER)

Summations of interaction energy for fragment #1(A:9: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.
-16.519	-12.399	6.265	-4.384	-6.002	0.025

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.011

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	11	GLU	-1	-0.796	-0.854	3.880	-0.150	1.693	-0.015	-0.915	-0.913	-0.001
4	A	12	VAL	0	0.026	0.008	6.299	0.154	0.154	0.000	0.000	0.000	0.000
5	A	13	GLU	-1	-0.854	-0.915	9.455	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.021	-0.014	12.941	0.001	0.001	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.007	0.004	16.391	0.007	0.007	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.001	-0.004	19.007	0.000	0.000	0.000	0.000	0.000	0.000
9	A	17	ASN	0	0.023	0.002	22.607	0.027	0.027	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.848	-0.912	25.478	0.025	0.025	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.044	-0.010	23.313	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.907	-0.970	25.295	0.050	0.050	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.072	-0.037	27.329	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.825	0.902	26.809	0.011	0.011	0.000	0.000	0.000	0.000
15	A	23	LYS	1	0.825	0.907	29.619	0.019	0.019	0.000	0.000	0.000	0.000
16	A	24	ARG	1	0.890	0.932	22.655	0.014	0.014	0.000	0.000	0.000	0.000
17	A	25	ALA	0	-0.021	-0.014	29.214	0.002	0.002	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.889	-0.935	29.227	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	27	HIS	0	0.005	0.003	28.045	0.007	0.007	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.892	0.952	29.060	0.092	0.092	0.000	0.000	0.000	0.000
21	A	29	THR	0	0.016	-0.008	24.457	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	30	GLU	-1	-0.773	-0.883	25.009	-0.178	-0.178	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.802	-0.867	26.375	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.030	-0.018	28.402	0.007	0.007	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.825	0.920	27.001	0.104	0.104	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.831	0.903	29.245	0.039	0.039	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.842	-0.890	23.405	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.841	0.890	26.306	0.017	0.017	0.000	0.000	0.000	0.000
29	A	37	TYR	0	0.028	0.029	22.330	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	38	PHE	0	0.017	-0.007	21.236	0.010	0.010	0.000	0.000	0.000	0.000
31	A	39	LEU	0	-0.022	0.009	26.433	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	40	PHE	0	-0.024	-0.012	26.148	0.007	0.007	0.000	0.000	0.000	0.000
33	A	41	TYR	0	0.047	0.014	31.392	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.735	-0.876	33.638	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	43	GLY	0	-0.011	0.008	35.412	0.006	0.006	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.858	-0.914	32.137	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	45	THR	0	0.049	0.018	29.505	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.013	0.007	24.654	0.003	0.003	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.008	-0.020	24.808	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.043	0.018	21.910	0.000	0.000	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.781	0.891	18.547	-0.059	-0.059	0.000	0.000	0.000	0.000
42	A	50	VAL	0	0.012	0.019	13.309	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	51	SER	0	-0.012	-0.014	13.816	0.037	0.037	0.000	0.000	0.000	0.000
44	A	52	LEU	0	0.001	-0.003	8.969	-0.085	-0.085	0.000	0.000	0.000	0.000
45	A	53	SER	0	0.025	0.009	8.450	0.121	0.121	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.024	-0.017	5.298	-0.091	-0.091	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.781	0.869	2.545	-3.734	-2.700	1.136	-0.558	-1.613	0.003
48	A	56	ASN	0	0.037	0.016	4.479	-0.922	-0.765	-0.001	-0.012	-0.144	0.000
49	A	57	PRO	0	0.049	0.021	6.340	0.381	0.381	0.000	0.000	0.000	0.000
50	A	58	ASN	0	-0.044	-0.010	9.021	-0.179	-0.179	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.829	0.918	1.963	-14.496	-13.882	5.136	-2.746	-3.004	0.022
52	A	60	ARG	1	0.851	0.924	5.858	0.517	0.517	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.028	-0.011	3.660	0.463	0.860	0.010	-0.144	-0.262	0.001
54	A	62	GLU	-1	-0.779	-0.856	5.973	-0.555	-0.555	0.000	0.000	0.000	0.000
55	A	63	HIS	0	-0.012	0.009	7.693	-0.389	-0.389	0.000	0.000	0.000	0.000
56	A	64	GLN	0	-0.002	-0.026	10.303	0.058	0.058	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.050	0.025	12.878	0.032	0.032	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.031	-0.018	11.379	-0.082	-0.082	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.898	0.952	14.020	0.344	0.344	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.001	0.001	15.619	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.780	-0.870	18.291	-0.255	-0.255	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.010	-0.005	20.869	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	71	ILE	0	0.007	0.008	21.788	0.005	0.005	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.024	0.020	25.259	0.004	0.004	0.000	0.000	0.000	0.000
65	A	73	GLN	0	-0.017	-0.020	23.997	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.017	-0.020	28.526	0.008	0.008	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.756	-0.860	25.255	-0.208	-0.208	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.039	0.011	29.565	0.009	0.009	0.000	0.000	0.000	0.000
69	A	77	TYR	0	-0.047	-0.046	29.782	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	78	TYR	0	-0.052	-0.021	31.894	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.852	-0.929	32.226	-0.154	-0.154	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.748	0.861	25.378	0.179	0.179	0.000	0.000	0.000	0.000
73	A	81	GLY	0	-0.009	-0.002	25.515	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	82	ASN	0	-0.097	-0.049	25.739	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	83	HIS	0	0.005	0.001	22.558	0.029	0.029	0.000	0.000	0.000	0.000
76	A	84	HIS	0	0.010	0.000	27.473	0.010	0.010	0.000	0.000	0.000	0.000
77	A	85	GLU	-1	-0.847	-0.922	24.057	-0.195	-0.195	0.000	0.000	0.000	0.000
78	A	86	PHE	0	-0.090	-0.050	28.857	0.007	0.007	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.004	0.016	29.391	0.009	0.009	0.000	0.000	0.000	0.000
80	A	88	SER	0	0.018	-0.020	25.836	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.052	-0.009	25.700	0.009	0.009	0.000	0.000	0.000	0.000
82	A	90	VAL	0	0.027	0.005	20.983	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.872	0.930	21.455	0.070	0.070	0.000	0.000	0.000	0.000
84	A	92	ASP	-1	-0.867	-0.942	18.974	-0.175	-0.175	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.073	-0.041	16.687	0.026	0.026	0.000	0.000	0.000	0.000
86	A	94	ALA	0	-0.032	-0.015	14.972	0.043	0.043	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.982	0.991	16.816	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	96	PRO	0	0.009	-0.007	14.819	0.015	0.015	0.000	0.000	0.000	0.000
89	A	97	GLY	0	-0.005	0.008	13.514	0.037	0.037	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.871	-0.938	9.699	0.393	0.393	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.035	-0.003	8.549	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	100	THR	0	0.027	-0.008	8.537	0.312	0.312	0.000	0.000	0.000	0.000
93	A	101	GLN	0	-0.009	-0.013	10.529	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	102	SER	0	0.022	0.017	9.981	0.078	0.078	0.000	0.000	0.000	0.000
95	A	103	GLN	0	-0.007	0.007	11.214	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.007	0.005	13.441	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	105	PHE	0	0.001	0.003	13.111	0.013	0.013	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.802	-0.898	17.998	0.046	0.046	0.000	0.000	0.000	0.000
99	A	107	PHE	0	-0.043	-0.014	19.209	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.828	-0.926	22.778	0.001	0.001	0.000	0.000	0.000	0.000
101	A	109	PHE	0	-0.050	-0.007	22.521	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	110	THR	0	0.041	0.005	27.826	0.002	0.002	0.000	0.000	0.000	0.000
103	A	111	HIS	0	-0.007	-0.002	31.563	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.006	0.017	28.745	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.904	-0.945	31.842	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.726	0.836	30.033	0.047	0.047	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.031	0.022	33.483	0.003	0.003	0.000	0.000	0.000	0.000
108	A	116	TYR	0	-0.018	-0.004	34.355	0.004	0.004	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.759	-0.831	34.180	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	118	SER	0	0.027	0.005	29.055	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	119	TYR	0	-0.085	-0.068	31.382	0.009	0.009	0.000	0.000	0.000	0.000
112	A	120	THR	0	-0.015	-0.018	28.659	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.023	0.006	31.407	0.006	0.006	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.067	-0.036	32.911	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	123	ASN	0	-0.047	-0.041	34.487	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	124	VAL	0	0.003	0.004	32.749	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.812	0.917	24.359	0.190	0.190	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.059	-0.019	30.399	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.752	0.833	19.968	0.234	0.234	0.000	0.000	0.000	0.000
120	A	128	TYR	0	0.010	-0.020	26.413	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	129	PHE	0	-0.030	-0.012	20.080	0.004	0.004	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.004	0.011	19.582	0.008	0.008	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.815	0.890	16.075	0.281	0.281	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.033	0.029	13.481	0.023	0.023	0.000	0.000	0.000	0.000
125	A	133	THR	0	-0.049	-0.041	12.038	-0.084	-0.084	0.000	0.000	0.000	0.000
126	A	134	ILE	0	-0.014	0.013	7.276	0.111	0.111	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.024	-0.011	9.674	-0.194	-0.194	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.796	0.881	4.332	2.005	2.080	-0.001	-0.009	-0.066	0.000
129	A	137	ARG	1	0.873	0.926	8.925	0.584	0.584	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.026	-0.003	9.684	0.069	0.069	0.000	0.000	0.000	0.000
131	A	139	ASN	0	0.002	-0.007	7.169	0.235	0.235	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.769	-0.854	8.373	-1.067	-1.067	0.000	0.000	0.000	0.000
133	A	141	VAL	0	-0.050	-0.026	4.932	-0.189	-0.189	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.010	0.006	8.104	0.235	0.235	0.000	0.000	0.000	0.000
135	A	143	LYS	1	0.816	0.897	10.827	0.141	0.141	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.753	-0.861	12.623	-0.253	-0.253	0.000	0.000	0.000	0.000
137	A	145	MET	0	-0.037	-0.025	15.879	0.014	0.014	0.000	0.000	0.000	0.000
138	A	146	ASP	-1	-0.801	-0.863	18.568	-0.173	-0.173	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.055	-0.024	22.117	0.018	0.018	0.000	0.000	0.000	0.000
140	A	148	VAL	0	-0.030	-0.016	25.175	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	149	VAL	0	0.034	0.020	28.792	0.007	0.007	0.000	0.000	0.000	0.000
142	A	150	HIS	0	0.016	-0.001	31.671	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	151	THR	0	0.003	-0.016	35.227	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.007	0.001	38.519	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	SER	0	-0.044	-0.027	41.199	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.007	-0.005	44.883	0.002	0.002	0.000	0.000	0.000	0.000
147	A	155	TYR	0	0.007	-0.005	47.954	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	156	PRO	0	0.012	-0.005	51.859	0.001	0.001	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.834	-0.880	52.903	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	158	LEU	0	-0.013	-0.006	55.693	0.001	0.001	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.059	-0.041	58.471	0.000	0.000	0.000	0.000	0.000	0.000
152	A	160	SER	0	0.018	0.007	60.929	0.000	0.000	0.000	0.000	0.000	0.000
153	A	161	SER	0	-0.060	-0.039	61.456	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.025	-0.003	57.844	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	163	LYS	1	0.894	0.944	61.130	0.020	0.020	0.000	0.000	0.000	0.000
156	A	164	MET	0	-0.073	-0.006	57.387	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.826	-0.893	62.322	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.051	-0.028	62.081	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.035	0.031	64.546	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.035	-0.031	67.399	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.874	-0.944	70.861	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.830	-0.906	73.512	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	171	CYS	0	-0.084	-0.020	73.599	0.000	0.000	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.018	-0.019	68.355	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.089	-0.039	68.914	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	ILE	0	0.025	0.005	65.255	0.001	0.001	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.852	-0.936	65.526	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	176	PHE	0	-0.011	-0.029	57.050	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.782	-0.836	62.351	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	178	TYR	0	-0.038	-0.057	55.849	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	ASN	0	0.072	0.038	56.479	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.844	0.930	52.861	0.021	0.021	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.053	0.032	55.038	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.882	0.940	50.246	0.028	0.028	0.000	0.000	0.000	0.000
175	A	183	TYR	0	-0.012	-0.011	49.571	0.002	0.002	0.000	0.000	0.000	0.000
176	A	184	HIS	0	0.022	0.019	46.220	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	185	LEU	0	0.018	-0.011	40.236	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	LYS	1	0.869	0.932	41.079	0.025	0.025	0.000	0.000	0.000	0.000
179	A	187	ASP	-1	-0.786	-0.870	46.139	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	188	VAL	0	-0.029	-0.028	49.711	0.000	0.000	0.000	0.000	0.000	0.000
181	A	189	ILE	0	0.017	0.013	50.879	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	VAL	0	-0.040	-0.015	54.325	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.032	-0.003	57.840	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.816	0.923	60.358	0.017	0.017	0.000	0.000	0.000	0.000
185	A	193	ILE	0	0.042	0.031	61.474	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	194	TYR	0	-0.021	-0.054	64.528	0.002	0.002	0.000	0.000	0.000	0.000
187	A	195	PHE	0	0.047	0.014	66.331	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.000	0.008	69.988	0.001	0.001	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.046	-0.046	72.041	0.000	0.000	0.000	0.000	0.000	0.000
190	A	198	VAL	0	0.007	-0.005	71.097	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	199	GLU	-1	-0.759	-0.824	73.454	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	200	ILE	0	-0.048	-0.009	71.714	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	LYS	1	0.806	0.888	71.803	0.019	0.019	0.000	0.000	0.000	0.000
194	A	202	ILE	0	0.021	0.001	65.818	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	203	LYS	1	0.841	0.919	62.812	0.027	0.027	0.000	0.000	0.000	0.000
196	A	204	HIS	0	-0.041	-0.041	57.342	0.001	0.001	0.000	0.000	0.000	0.000
197	A	205	MET	0	0.031	0.014	61.373	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.784	-0.815	54.320	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	207	ILE	0	-0.001	0.006	55.294	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	208	ASH	0	-0.075	-0.078	51.144	0.000	0.000	0.000	0.000	0.000	0.000
201	A	209	ILE	0	-0.011	-0.003	47.261	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	ILE	0	-0.037	-0.027	47.207	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.893	0.951	38.644	0.068	0.068	0.000	0.000	0.000	0.000
204	A	212	ARG	1	0.828	0.897	44.382	0.047	0.047	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.746	-0.838	37.269	-0.088	-0.088	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.014	-0.018	41.449	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	THR	0	-0.005	-0.014	36.238	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.007	0.018	39.517	0.002	0.002	0.000	0.000	0.000	0.000
209	A	217	THR	0	-0.006	-0.032	35.500	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.050	0.036	37.948	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.041	-0.019	39.375	0.003	0.003	0.000	0.000	0.000	0.000
212	A	220	ASN	0	-0.014	0.002	40.811	0.008	0.008	0.000	0.000	0.000	0.000
213	A	221	VAL	0	-0.016	-0.024	41.874	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	222	TYR	0	0.006	0.020	39.228	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	HIS	0	0.021	-0.006	41.755	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	GLU	-1	-0.806	-0.877	39.595	-0.076	-0.076	0.000	0.000	0.000	0.000
217	A	225	ASN	0	-0.084	-0.046	42.245	0.005	0.005	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.788	-0.880	40.529	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.016	-0.015	43.758	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	ILE	0	-0.016	0.003	41.773	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	ALA	0	0.017	0.005	44.981	0.002	0.002	0.000	0.000	0.000	0.000
222	A	230	LYS	1	0.802	0.877	48.372	0.032	0.032	0.000	0.000	0.000	0.000
223	A	231	TYR	0	-0.020	-0.011	51.842	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.846	-0.926	55.084	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	233	ILE	0	-0.057	-0.033	57.785	0.001	0.001	0.000	0.000	0.000	0.000
226	A	234	MET	0	-0.025	-0.017	61.128	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.852	-0.939	63.278	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	236	GLY	0	-0.003	-0.010	66.351	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.055	-0.019	69.240	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.050	-0.003	68.222	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.002	0.000	71.399	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.780	0.850	73.634	0.017	0.017	0.000	0.000	0.000	0.000
233	A	241	GLY	0	-0.022	-0.003	73.942	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.868	-0.916	71.429	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.010	-0.028	68.074	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	ILE	0	0.003	0.014	62.911	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	PRO	0	-0.045	-0.023	62.570	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	246	ILE	0	0.007	0.017	57.071	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	ARG	1	0.938	0.958	56.272	0.015	0.015	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.038	0.029	51.820	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	PHE	0	0.017	-0.002	49.827	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	LEU	0	0.041	0.016	46.434	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	251	ALA	0	-0.025	-0.011	44.901	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	252	GLY	0	-0.003	0.002	43.651	0.001	0.001	0.000	0.000	0.000	0.000
245	A	253	TYR	0	-0.021	0.002	42.825	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.835	-0.902	36.475	-0.045	-0.045	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.017	-0.008	39.583	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	THR	0	-0.008	0.010	36.872	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	257	PRO	0	0.008	-0.006	38.872	0.002	0.002	0.000	0.000	0.000	0.000
250	A	258	THR	0	-0.001	-0.001	41.157	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	259	MET	0	-0.030	0.019	35.670	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	260	ARG	1	0.900	0.919	41.139	0.052	0.052	0.000	0.000	0.000	0.000
253	A	261	ASP	-1	-0.829	-0.902	42.823	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	262	ILE	0	0.048	0.047	36.473	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	ASN	0	0.075	0.041	34.690	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	264	LYS	1	0.840	0.903	38.596	0.059	0.059	0.000	0.000	0.000	0.000
257	A	265	LYS	1	0.891	0.963	34.766	0.102	0.102	0.000	0.000	0.000	0.000
258	A	266	PHE	0	0.050	0.023	34.835	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	267	SER	0	-0.079	-0.039	39.169	0.006	0.006	0.000	0.000	0.000	0.000
260	A	268	VAL	0	0.007	0.013	37.974	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.819	0.874	41.362	0.055	0.055	0.000	0.000	0.000	0.000
262	A	270	TYR	0	0.035	-0.001	40.458	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	TYR	0	-0.057	-0.054	46.991	0.001	0.001	0.000	0.000	0.000	0.000
264	A	272	LEU	0	0.024	0.038	50.501	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	ASN	0	-0.005	-0.032	52.665	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	274	LEU	0	0.010	0.019	54.518	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	VAL	0	-0.015	-0.019	55.907	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	LEU	0	0.035	0.015	59.086	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.036	-0.016	59.428	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	278	ASP	-1	-0.665	-0.808	63.759	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	279	GLU	-1	-0.864	-0.937	67.191	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.867	-0.909	69.347	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.824	-0.881	63.381	-0.030	-0.030	0.000	0.000	0.000	0.000
274	A	282	ARG	1	0.783	0.882	64.394	0.023	0.023	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.794	0.872	59.435	0.032	0.032	0.000	0.000	0.000	0.000
276	A	284	TYR	0	-0.028	-0.029	62.275	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	PHE	0	0.010	-0.004	57.590	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	LYS	1	0.847	0.913	58.734	0.030	0.030	0.000	0.000	0.000	0.000
279	A	287	GLN	0	0.053	0.029	51.808	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	288	GLN	0	0.016	0.025	55.035	0.001	0.001	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.786	-0.830	48.818	-0.047	-0.047	0.000	0.000	0.000	0.000
282	A	290	VAL	0	-0.012	-0.003	49.366	0.002	0.002	0.000	0.000	0.000	0.000
283	A	291	VAL	0	-0.046	-0.032	47.268	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	292	LEU	0	0.057	0.035	44.104	0.003	0.003	0.000	0.000	0.000	0.000
285	A	293	TRP	0	-0.010	-0.013	44.104	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.890	0.910	37.104	0.045	0.045	0.000	0.000	0.000	0.000
287	A	295	LYS	1	0.826	0.895	42.434	0.017	0.017	0.000	0.000	0.000	0.000
288	A	296	GLY	0	-0.017	0.001	42.076	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.955	-0.966	39.944	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)