FMO DATABASE

FMODB ID: G6161

Calculation Name: 4ELO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ELO

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHV2

Base Structure: X-ray

Registration Date: 2023-09-20

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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4507913.960297
FMO2-HF: Nuclear repulsion	4391174.532536
FMO2-HF: Total energy	-116739.42776
FMO2-MP2: Total energy	-117086.690124

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:23:THR)

Summations of interaction energy for fragment #1(A:23:THR)

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.
-31.458	-23.642	11.49	-8.174	-11.131	-0.003

Interaction energy analysis for fragmet #1(A:23:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.013

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	25	THR	0	0.011	0.015	3.106	-0.513	2.028	0.124	-1.308	-1.357	-0.003
4	A	26	ILE	0	0.011	0.007	5.025	0.325	0.345	-0.001	-0.001	-0.018	0.000
5	A	27	TYR	0	0.014	0.001	8.529	0.363	0.363	0.000	0.000	0.000	0.000
6	A	28	SER	0	0.008	-0.017	11.744	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	29	GLY	0	0.010	0.002	14.158	0.098	0.098	0.000	0.000	0.000	0.000
8	A	30	ARG	1	0.740	0.856	17.080	0.546	0.546	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.051	0.019	16.887	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	32	GLN	0	0.013	-0.014	15.034	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	33	SER	0	-0.018	-0.012	16.952	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	34	LEU	0	-0.027	0.004	18.639	0.014	0.014	0.000	0.000	0.000	0.000
13	A	35	VAL	0	0.003	0.015	13.137	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.797	-0.870	12.863	-0.262	-0.262	0.000	0.000	0.000	0.000
15	A	37	PRO	0	0.007	0.000	13.753	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	38	LEU	0	0.049	0.036	14.869	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	39	VAL	0	-0.037	-0.014	8.911	-0.117	-0.117	0.000	0.000	0.000	0.000
18	A	40	LYS	1	0.855	0.901	8.551	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	41	GLN	0	-0.015	-0.012	11.859	0.110	0.110	0.000	0.000	0.000	0.000
20	A	42	PHE	0	0.026	0.003	6.691	0.004	0.004	0.000	0.000	0.000	0.000
21	A	43	GLU	-1	-0.790	-0.863	6.440	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	44	ALA	0	-0.020	-0.006	8.487	0.213	0.213	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.911	-0.939	11.804	-0.472	-0.472	0.000	0.000	0.000	0.000
24	A	46	THR	0	-0.098	-0.068	8.038	-0.276	-0.276	0.000	0.000	0.000	0.000
25	A	47	GLY	0	0.011	0.022	7.771	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	48	ILE	0	-0.095	-0.049	2.883	0.128	0.836	0.093	-0.190	-0.611	-0.001
27	A	49	ARG	1	0.959	0.976	1.951	-25.994	-25.439	8.890	-3.826	-5.620	0.030
28	A	50	VAL	0	-0.016	-0.027	2.519	-6.934	-4.528	2.175	-2.327	-2.253	-0.026
29	A	51	GLN	0	-0.029	0.001	2.912	1.226	2.069	0.204	-0.249	-0.799	-0.001
30	A	52	VAL	0	0.017	-0.005	5.242	-0.587	-0.592	-0.001	0.000	0.007	0.000
31	A	53	ARG	1	0.933	0.986	8.730	0.711	0.711	0.000	0.000	0.000	0.000
32	A	54	TYR	0	0.007	-0.034	11.444	-0.134	-0.134	0.000	0.000	0.000	0.000
33	A	55	SER	0	-0.038	-0.028	14.683	0.075	0.075	0.000	0.000	0.000	0.000
34	A	56	THR	0	0.018	-0.001	17.612	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	57	ASP	-1	-0.711	-0.870	19.480	-0.510	-0.510	0.000	0.000	0.000	0.000
36	A	58	ALA	0	0.017	0.014	20.505	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	59	GLN	0	0.055	0.046	19.612	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	60	ILE	0	-0.011	0.011	15.060	0.001	0.001	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.019	-0.002	17.595	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	62	ALA	0	0.006	-0.002	20.184	0.002	0.002	0.000	0.000	0.000	0.000
41	A	63	ALA	0	-0.015	-0.010	16.379	0.016	0.016	0.000	0.000	0.000	0.000
42	A	64	LEU	0	-0.012	-0.011	13.826	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	65	GLN	0	-0.042	-0.019	17.575	0.024	0.024	0.000	0.000	0.000	0.000
44	A	66	GLU	-1	-0.839	-0.882	19.496	-0.178	-0.178	0.000	0.000	0.000	0.000
45	A	67	GLU	-1	-0.841	-0.929	14.054	-0.350	-0.350	0.000	0.000	0.000	0.000
46	A	68	GLY	0	0.022	0.018	17.590	0.012	0.012	0.000	0.000	0.000	0.000
47	A	69	SER	0	-0.053	-0.052	16.600	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	70	ARG	1	0.776	0.866	15.222	0.187	0.187	0.000	0.000	0.000	0.000
49	A	71	SER	0	-0.019	0.011	12.556	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	72	PRO	0	0.013	0.007	7.718	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	73	ALA	0	-0.038	-0.013	7.295	-0.591	-0.591	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.695	-0.835	5.898	-5.295	-5.295	0.000	0.000	0.000	0.000
53	A	75	LEU	0	-0.015	-0.007	9.116	0.245	0.245	0.000	0.000	0.000	0.000
54	A	76	PHE	0	-0.009	0.006	11.182	0.103	0.103	0.000	0.000	0.000	0.000
55	A	77	TRP	0	0.024	0.001	13.491	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	78	ALA	0	0.002	0.011	15.588	0.058	0.058	0.000	0.000	0.000	0.000
57	A	79	ASN	0	-0.022	-0.041	19.019	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	80	THR	0	-0.011	-0.027	21.941	0.035	0.035	0.000	0.000	0.000	0.000
59	A	81	ALA	0	0.060	0.025	23.251	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	82	GLY	0	0.042	0.034	25.166	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	83	ALA	0	-0.005	-0.001	21.834	0.001	0.001	0.000	0.000	0.000	0.000
62	A	84	LEU	0	-0.008	0.004	18.709	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	85	GLY	0	0.029	0.023	22.007	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	86	GLN	0	0.013	-0.003	24.279	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	87	ALA	0	0.009	-0.005	19.509	0.004	0.004	0.000	0.000	0.000	0.000
66	A	88	SER	0	-0.047	-0.013	21.626	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	89	ALA	0	0.018	0.011	23.400	0.010	0.010	0.000	0.000	0.000	0.000
68	A	90	LYS	1	0.840	0.925	22.996	0.360	0.360	0.000	0.000	0.000	0.000
69	A	91	GLY	0	0.008	0.018	23.268	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	92	LEU	0	0.016	0.003	18.072	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	93	LEU	0	-0.025	0.005	16.697	-0.115	-0.115	0.000	0.000	0.000	0.000
72	A	94	ARG	1	0.937	0.965	15.501	1.164	1.164	0.000	0.000	0.000	0.000
73	A	95	PRO	0	0.009	-0.002	18.834	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	96	LEU	0	-0.023	0.000	16.953	-0.104	-0.104	0.000	0.000	0.000	0.000
75	A	97	GLY	0	0.026	0.012	19.239	0.074	0.074	0.000	0.000	0.000	0.000
76	A	98	GLU	-1	-0.895	-0.959	21.072	-0.476	-0.476	0.000	0.000	0.000	0.000
77	A	99	THR	0	0.042	0.022	20.641	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	100	LEU	0	-0.050	-0.018	16.564	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	101	LEU	0	-0.041	-0.034	20.412	0.026	0.026	0.000	0.000	0.000	0.000
80	A	102	GLU	-1	-0.836	-0.906	23.538	-0.470	-0.470	0.000	0.000	0.000	0.000
81	A	103	LYS	1	0.782	0.884	20.943	0.632	0.632	0.000	0.000	0.000	0.000
82	A	104	PRO	0	-0.046	-0.020	23.309	0.025	0.025	0.000	0.000	0.000	0.000
83	A	105	ILE	0	-0.004	-0.008	26.011	0.017	0.017	0.000	0.000	0.000	0.000
84	A	106	ALA	0	0.010	0.007	29.004	0.025	0.025	0.000	0.000	0.000	0.000
85	A	107	PHE	0	0.010	-0.023	28.128	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	108	VAL	0	0.003	0.013	25.455	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	109	PRO	0	-0.040	0.005	23.969	0.036	0.036	0.000	0.000	0.000	0.000
88	A	110	ALA	0	0.042	0.011	27.300	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	111	SER	0	-0.074	-0.069	25.454	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	112	ARG	1	0.946	0.981	24.809	0.475	0.475	0.000	0.000	0.000	0.000
91	A	113	THR	0	-0.012	-0.017	21.119	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	114	TRP	0	-0.032	-0.037	19.483	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	115	VAL	0	0.025	0.011	18.366	0.057	0.057	0.000	0.000	0.000	0.000
94	A	116	PRO	0	-0.014	0.003	20.439	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	117	VAL	0	-0.017	-0.021	18.165	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	118	THR	0	-0.004	-0.003	21.539	0.021	0.021	0.000	0.000	0.000	0.000
97	A	119	VAL	0	0.003	0.018	24.469	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	120	ARG	1	0.808	0.885	25.641	0.362	0.362	0.000	0.000	0.000	0.000
99	A	121	LEU	0	0.037	0.041	30.032	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	122	ARG	1	0.760	0.868	33.455	0.192	0.192	0.000	0.000	0.000	0.000
101	A	123	VAL	0	0.061	0.031	35.476	0.001	0.001	0.000	0.000	0.000	0.000
102	A	124	LEU	0	-0.020	-0.011	38.574	0.002	0.002	0.000	0.000	0.000	0.000
103	A	125	ALA	0	0.023	0.023	39.742	0.002	0.002	0.000	0.000	0.000	0.000
104	A	126	TYR	0	0.029	0.005	41.739	0.002	0.002	0.000	0.000	0.000	0.000
105	A	127	ASN	0	0.070	0.018	45.292	0.000	0.000	0.000	0.000	0.000	0.000
106	A	128	PRO	0	-0.010	-0.016	46.312	0.002	0.002	0.000	0.000	0.000	0.000
107	A	129	ASP	-1	-0.777	-0.835	49.278	-0.069	-0.069	0.000	0.000	0.000	0.000
108	A	130	ARG	1	0.802	0.903	50.919	0.065	0.065	0.000	0.000	0.000	0.000
109	A	131	ILE	0	-0.035	-0.015	49.377	0.001	0.001	0.000	0.000	0.000	0.000
110	A	132	LYS	1	0.837	0.924	51.671	0.075	0.075	0.000	0.000	0.000	0.000
111	A	133	ALA	0	0.006	0.005	49.224	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	134	GLU	-1	-0.865	-0.951	50.496	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	135	GLU	-1	-0.841	-0.902	53.246	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	136	LEU	0	-0.047	-0.006	46.948	0.000	0.000	0.000	0.000	0.000	0.000
115	A	137	PRO	0	0.004	0.015	48.444	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.747	-0.865	48.126	-0.121	-0.121	0.000	0.000	0.000	0.000
117	A	139	SER	0	-0.068	-0.050	46.138	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	140	LEU	0	0.041	0.009	40.843	0.006	0.006	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.025	-0.020	44.978	0.005	0.005	0.000	0.000	0.000	0.000
120	A	142	ASP	-1	-0.807	-0.898	47.564	-0.099	-0.099	0.000	0.000	0.000	0.000
121	A	143	LEU	0	-0.031	0.001	44.971	0.005	0.005	0.000	0.000	0.000	0.000
122	A	144	PRO	0	-0.001	-0.014	47.741	0.005	0.005	0.000	0.000	0.000	0.000
123	A	145	ARG	1	0.750	0.861	50.200	0.094	0.094	0.000	0.000	0.000	0.000
124	A	146	PHE	0	0.099	0.045	50.451	0.003	0.003	0.000	0.000	0.000	0.000
125	A	147	ALA	0	0.004	-0.006	49.985	0.003	0.003	0.000	0.000	0.000	0.000
126	A	148	ARG	1	0.915	0.961	52.116	0.085	0.085	0.000	0.000	0.000	0.000
127	A	149	GLU	-1	-0.858	-0.917	55.442	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	150	LYS	1	0.825	0.901	53.452	0.076	0.076	0.000	0.000	0.000	0.000
129	A	151	GLY	0	0.017	0.014	56.105	0.002	0.002	0.000	0.000	0.000	0.000
130	A	152	LEU	0	-0.061	-0.038	50.365	0.001	0.001	0.000	0.000	0.000	0.000
131	A	153	VAL	0	0.028	0.009	51.459	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	154	GLY	0	0.008	0.013	50.612	0.003	0.003	0.000	0.000	0.000	0.000
133	A	155	ARG	1	0.754	0.848	49.501	0.066	0.066	0.000	0.000	0.000	0.000
134	A	156	VAL	0	0.042	0.029	45.399	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.005	0.008	42.940	0.003	0.003	0.000	0.000	0.000	0.000
136	A	158	TRP	0	0.000	-0.029	39.766	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	159	THR	0	0.011	0.000	34.763	0.004	0.004	0.000	0.000	0.000	0.000
138	A	160	PRO	0	0.026	0.021	35.409	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	161	THR	0	0.057	0.024	32.862	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	162	TYR	0	-0.013	0.008	27.139	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	163	SER	0	0.056	0.023	27.554	0.000	0.000	0.000	0.000	0.000	0.000
142	A	164	SER	0	0.021	0.014	29.062	0.002	0.002	0.000	0.000	0.000	0.000
143	A	165	PHE	0	-0.026	0.002	31.096	0.004	0.004	0.000	0.000	0.000	0.000
144	A	166	GLN	0	-0.013	-0.021	31.317	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	167	ASP	-1	-0.828	-0.930	29.135	-0.280	-0.280	0.000	0.000	0.000	0.000
146	A	168	MET	0	-0.002	0.026	32.330	0.000	0.000	0.000	0.000	0.000	0.000
147	A	169	VAL	0	0.014	0.009	35.648	0.005	0.005	0.000	0.000	0.000	0.000
148	A	170	ALA	0	-0.010	-0.007	33.875	0.006	0.006	0.000	0.000	0.000	0.000
149	A	171	GLY	0	0.039	0.010	35.659	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	172	MET	0	-0.023	-0.013	36.886	0.005	0.005	0.000	0.000	0.000	0.000
151	A	173	ILE	0	-0.046	-0.015	38.302	0.006	0.006	0.000	0.000	0.000	0.000
152	A	174	ALA	0	-0.041	-0.025	37.247	0.003	0.003	0.000	0.000	0.000	0.000
153	A	175	LEU	0	-0.031	-0.002	39.386	0.000	0.000	0.000	0.000	0.000	0.000
154	A	176	TYR	0	-0.012	-0.020	41.873	0.003	0.003	0.000	0.000	0.000	0.000
155	A	177	GLY	0	0.053	0.044	43.347	0.008	0.008	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.773	-0.866	41.896	-0.140	-0.140	0.000	0.000	0.000	0.000
157	A	179	GLU	-1	-0.766	-0.853	44.016	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	180	LYS	1	0.845	0.906	46.722	0.111	0.111	0.000	0.000	0.000	0.000
159	A	181	THR	0	-0.003	-0.006	41.109	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	182	ARG	1	0.767	0.831	44.555	0.109	0.109	0.000	0.000	0.000	0.000
161	A	183	GLU	-1	-0.827	-0.889	46.360	-0.098	-0.098	0.000	0.000	0.000	0.000
162	A	184	TRP	0	0.021	0.002	41.401	0.002	0.002	0.000	0.000	0.000	0.000
163	A	185	LEU	0	0.008	-0.006	41.140	0.002	0.002	0.000	0.000	0.000	0.000
164	A	186	LEU	0	-0.010	-0.006	45.259	0.004	0.004	0.000	0.000	0.000	0.000
165	A	187	ALA	0	-0.019	-0.005	48.669	0.005	0.005	0.000	0.000	0.000	0.000
166	A	188	MET	0	0.005	0.003	43.815	0.003	0.003	0.000	0.000	0.000	0.000
167	A	189	LYS	1	0.838	0.908	45.440	0.090	0.090	0.000	0.000	0.000	0.000
168	A	190	ALA	0	-0.026	-0.009	48.105	0.004	0.004	0.000	0.000	0.000	0.000
169	A	191	LEU	0	-0.043	-0.010	48.062	0.003	0.003	0.000	0.000	0.000	0.000
170	A	192	ALA	0	0.003	0.009	49.591	0.002	0.002	0.000	0.000	0.000	0.000
171	A	193	PRO	0	-0.036	0.003	44.917	0.002	0.002	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.875	0.934	44.150	0.068	0.068	0.000	0.000	0.000	0.000
173	A	195	ALA	0	-0.025	-0.016	40.162	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	196	TYR	0	-0.019	-0.037	37.969	0.003	0.003	0.000	0.000	0.000	0.000
175	A	197	PRO	0	0.009	0.000	34.443	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	198	SER	0	-0.009	-0.016	32.048	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	199	ASN	0	0.055	0.038	31.657	0.008	0.008	0.000	0.000	0.000	0.000
178	A	200	PRO	0	0.023	0.001	31.792	0.005	0.005	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.017	0.025	34.974	0.007	0.007	0.000	0.000	0.000	0.000
180	A	202	MET	0	-0.005	0.035	37.423	0.005	0.005	0.000	0.000	0.000	0.000
181	A	203	LEU	0	-0.030	-0.018	36.175	0.003	0.003	0.000	0.000	0.000	0.000
182	A	204	ASP	-1	-0.816	-0.880	39.020	-0.066	-0.066	0.000	0.000	0.000	0.000
183	A	205	ALA	0	0.038	0.029	40.753	0.006	0.006	0.000	0.000	0.000	0.000
184	A	206	ILE	0	-0.028	-0.012	41.503	0.003	0.003	0.000	0.000	0.000	0.000
185	A	207	ARG	1	0.800	0.880	42.090	0.069	0.069	0.000	0.000	0.000	0.000
186	A	208	ALA	0	-0.058	-0.027	44.690	0.004	0.004	0.000	0.000	0.000	0.000
187	A	209	GLY	0	0.019	0.023	46.773	0.004	0.004	0.000	0.000	0.000	0.000
188	A	210	GLU	-1	-0.845	-0.905	45.083	-0.064	-0.064	0.000	0.000	0.000	0.000
189	A	211	VAL	0	-0.039	-0.013	44.115	0.001	0.001	0.000	0.000	0.000	0.000
190	A	212	ASP	-1	-0.759	-0.861	47.333	-0.070	-0.070	0.000	0.000	0.000	0.000
191	A	213	LEU	0	0.005	0.002	45.096	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	214	GLY	0	0.066	0.025	42.117	0.004	0.004	0.000	0.000	0.000	0.000
193	A	215	SER	0	-0.035	0.001	38.954	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	216	THR	0	-0.006	-0.031	35.060	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	217	ASN	0	0.030	0.002	29.453	0.005	0.005	0.000	0.000	0.000	0.000
196	A	218	HIS	0	0.094	0.029	30.137	0.008	0.008	0.000	0.000	0.000	0.000
197	A	219	TYR	0	0.011	0.010	27.821	0.006	0.006	0.000	0.000	0.000	0.000
198	A	220	TYR	0	-0.040	-0.026	29.108	0.007	0.007	0.000	0.000	0.000	0.000
199	A	221	VAL	0	0.063	0.023	33.205	0.012	0.012	0.000	0.000	0.000	0.000
200	A	222	VAL	0	-0.016	0.006	32.949	0.009	0.009	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.839	0.912	26.127	0.223	0.223	0.000	0.000	0.000	0.000
202	A	224	PHE	0	0.032	0.006	33.744	0.009	0.009	0.000	0.000	0.000	0.000
203	A	225	ARG	1	0.840	0.919	37.202	0.137	0.137	0.000	0.000	0.000	0.000
204	A	226	ARG	1	0.737	0.847	29.915	0.192	0.192	0.000	0.000	0.000	0.000
205	A	227	ALA	0	-0.031	-0.002	36.137	0.006	0.006	0.000	0.000	0.000	0.000
206	A	228	GLY	0	0.025	0.021	37.677	0.008	0.008	0.000	0.000	0.000	0.000
207	A	229	TYR	0	-0.050	-0.032	39.328	0.005	0.005	0.000	0.000	0.000	0.000
208	A	230	ARG	1	0.825	0.859	42.045	0.067	0.067	0.000	0.000	0.000	0.000
209	A	231	LEU	0	-0.001	0.013	39.433	0.003	0.003	0.000	0.000	0.000	0.000
210	A	232	GLY	0	0.049	0.027	42.747	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	233	MET	0	-0.068	-0.049	37.434	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	234	HIS	0	-0.012	0.001	41.900	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	235	HIS	0	0.011	-0.007	38.080	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	236	PHE	0	0.006	0.011	41.467	0.007	0.007	0.000	0.000	0.000	0.000
215	A	237	ARG	1	0.881	0.920	43.865	0.116	0.116	0.000	0.000	0.000	0.000
216	A	238	ASP	-1	-0.844	-0.939	42.999	-0.171	-0.171	0.000	0.000	0.000	0.000
217	A	239	GLY	0	-0.021	0.001	41.327	0.002	0.002	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.757	-0.842	41.916	-0.150	-0.150	0.000	0.000	0.000	0.000
219	A	241	ALA	0	0.010	-0.016	39.441	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	242	GLY	0	-0.021	-0.017	38.496	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	243	ASN	0	-0.050	-0.030	38.199	0.002	0.002	0.000	0.000	0.000	0.000
222	A	244	LEU	0	-0.037	-0.028	32.568	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	245	ALA	0	0.076	0.033	31.580	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	246	LEU	0	-0.054	-0.015	28.549	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	247	VAL	0	-0.008	-0.007	25.069	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	248	THR	0	-0.059	-0.028	21.925	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	249	GLY	0	0.088	0.025	20.274	0.009	0.009	0.000	0.000	0.000	0.000
228	A	250	ALA	0	-0.003	0.006	15.036	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	251	GLY	0	0.054	0.025	15.780	0.064	0.064	0.000	0.000	0.000	0.000
230	A	252	LEU	0	-0.023	0.001	12.173	-0.138	-0.138	0.000	0.000	0.000	0.000
231	A	253	LEU	0	0.017	0.011	11.712	0.242	0.242	0.000	0.000	0.000	0.000
232	A	254	LYS	1	0.837	0.894	13.572	0.466	0.466	0.000	0.000	0.000	0.000
233	A	255	THR	0	-0.011	0.011	12.026	0.073	0.073	0.000	0.000	0.000	0.000
234	A	256	SER	0	-0.093	-0.051	8.808	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.901	0.939	6.970	1.610	1.610	0.000	0.000	0.000	0.000
236	A	258	ASN	0	-0.037	-0.023	3.625	-1.560	-0.872	0.007	-0.267	-0.428	-0.002
237	A	259	LEU	0	0.043	0.014	6.055	-0.099	-0.099	0.000	0.000	0.000	0.000
238	A	260	ALA	0	0.028	0.027	8.127	0.261	0.261	0.000	0.000	0.000	0.000
239	A	261	ALA	0	0.045	0.024	4.656	0.427	0.487	-0.001	-0.006	-0.052	0.000
240	A	262	ALA	0	0.026	0.007	6.684	0.607	0.607	0.000	0.000	0.000	0.000
241	A	263	THR	0	0.026	-0.004	9.228	0.572	0.572	0.000	0.000	0.000	0.000
242	A	264	ARG	1	0.930	0.979	9.085	1.607	1.607	0.000	0.000	0.000	0.000
243	A	265	PHE	0	0.029	0.016	9.079	0.339	0.339	0.000	0.000	0.000	0.000
244	A	266	LEU	0	-0.001	-0.009	11.144	0.319	0.319	0.000	0.000	0.000	0.000
245	A	267	THR	0	-0.015	-0.033	14.144	0.231	0.231	0.000	0.000	0.000	0.000
246	A	268	TYR	0	-0.050	-0.024	12.988	0.087	0.087	0.000	0.000	0.000	0.000
247	A	269	LEU	0	0.005	0.025	14.388	0.164	0.164	0.000	0.000	0.000	0.000
248	A	270	LEU	0	0.001	0.007	16.832	0.109	0.109	0.000	0.000	0.000	0.000
249	A	271	SER	0	-0.027	-0.016	17.916	0.089	0.089	0.000	0.000	0.000	0.000
250	A	272	PRO	0	0.037	-0.005	19.939	0.013	0.013	0.000	0.000	0.000	0.000
251	A	273	GLN	0	0.038	0.040	18.406	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	274	ALA	0	0.058	0.032	17.507	0.037	0.037	0.000	0.000	0.000	0.000
253	A	275	GLN	0	-0.023	-0.027	19.566	0.083	0.083	0.000	0.000	0.000	0.000
254	A	276	GLN	0	0.003	0.005	22.866	0.038	0.038	0.000	0.000	0.000	0.000
255	A	277	TYR	0	-0.006	-0.015	19.369	0.054	0.054	0.000	0.000	0.000	0.000
256	A	278	PHE	0	-0.004	-0.019	18.262	0.028	0.028	0.000	0.000	0.000	0.000
257	A	279	VAL	0	0.009	0.013	23.863	0.027	0.027	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.017	0.017	26.460	0.028	0.028	0.000	0.000	0.000	0.000
259	A	281	ASN	0	-0.021	-0.010	23.882	0.009	0.009	0.000	0.000	0.000	0.000
260	A	282	ILE	0	-0.038	0.002	22.122	0.018	0.018	0.000	0.000	0.000	0.000
261	A	283	GLY	0	0.056	0.034	25.972	0.019	0.019	0.000	0.000	0.000	0.000
262	A	284	GLU	-1	-0.809	-0.858	24.215	-0.374	-0.374	0.000	0.000	0.000	0.000
263	A	285	TYR	0	-0.030	-0.033	27.951	0.006	0.006	0.000	0.000	0.000	0.000
264	A	286	PRO	0	0.005	0.011	25.644	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	287	LEU	0	0.000	-0.019	24.255	0.024	0.024	0.000	0.000	0.000	0.000
266	A	288	VAL	0	0.007	0.021	23.651	0.000	0.000	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.858	0.916	26.943	0.313	0.313	0.000	0.000	0.000	0.000
268	A	290	GLY	0	0.020	0.008	27.621	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	291	VAL	0	-0.029	-0.012	25.681	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	292	ALA	0	0.015	0.010	28.737	0.012	0.012	0.000	0.000	0.000	0.000
271	A	293	LEU	0	-0.003	-0.012	30.538	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	294	ASP	-1	-0.747	-0.852	32.876	-0.155	-0.155	0.000	0.000	0.000	0.000
273	A	295	PRO	0	0.051	0.012	34.781	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	296	ASN	0	-0.086	-0.046	36.409	0.010	0.010	0.000	0.000	0.000	0.000
275	A	297	LEU	0	-0.067	-0.024	31.536	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	298	LEU	0	0.042	0.043	36.246	0.004	0.004	0.000	0.000	0.000	0.000
277	A	299	PRO	0	0.074	0.025	36.332	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	300	LEU	0	0.024	0.023	30.054	0.000	0.000	0.000	0.000	0.000	0.000
279	A	301	GLU	-1	-0.810	-0.909	33.984	-0.263	-0.263	0.000	0.000	0.000	0.000
280	A	302	GLU	-1	-0.819	-0.919	36.502	-0.169	-0.169	0.000	0.000	0.000	0.000
281	A	303	ALA	0	-0.022	-0.009	34.428	0.005	0.005	0.000	0.000	0.000	0.000
282	A	304	LEU	0	-0.030	-0.017	33.833	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	305	ALA	0	-0.005	0.010	35.980	0.003	0.003	0.000	0.000	0.000	0.000
284	A	306	LYS	1	0.857	0.933	39.279	0.173	0.173	0.000	0.000	0.000	0.000
285	A	307	SER	0	-0.038	-0.006	35.537	0.002	0.002	0.000	0.000	0.000	0.000
286	A	308	PRO	0	-0.028	0.014	36.477	0.003	0.003	0.000	0.000	0.000	0.000
287	A	309	LYS	1	0.828	0.896	36.771	0.191	0.191	0.000	0.000	0.000	0.000
288	A	310	LEU	0	0.012	0.009	35.595	0.006	0.006	0.000	0.000	0.000	0.000
289	A	311	ASP	-1	-0.780	-0.887	31.853	-0.331	-0.331	0.000	0.000	0.000	0.000
290	A	312	LEU	0	0.037	0.006	29.333	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	313	GLU	-1	-0.829	-0.871	26.194	-0.481	-0.481	0.000	0.000	0.000	0.000
292	A	314	LYS	1	0.823	0.881	28.571	0.315	0.315	0.000	0.000	0.000	0.000
293	A	315	LEU	0	0.039	0.031	30.004	0.021	0.021	0.000	0.000	0.000	0.000
294	A	316	PRO	0	0.006	0.023	31.494	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	317	LEU	0	0.018	-0.011	28.361	0.018	0.018	0.000	0.000	0.000	0.000
296	A	318	ASP	-1	-0.890	-0.950	30.911	-0.226	-0.226	0.000	0.000	0.000	0.000
297	A	319	ARG	1	0.839	0.903	33.372	0.180	0.180	0.000	0.000	0.000	0.000
298	A	320	ALA	0	0.045	0.026	34.995	0.013	0.013	0.000	0.000	0.000	0.000
299	A	321	LEU	0	-0.011	-0.007	30.715	0.014	0.014	0.000	0.000	0.000	0.000
300	A	322	ARG	1	0.731	0.835	35.430	0.140	0.140	0.000	0.000	0.000	0.000
301	A	323	LEU	0	0.051	0.024	38.406	0.009	0.009	0.000	0.000	0.000	0.000
302	A	324	LEU	0	0.022	0.016	36.274	0.008	0.008	0.000	0.000	0.000	0.000
303	A	325	ARG	1	0.914	0.962	33.296	0.150	0.150	0.000	0.000	0.000	0.000
304	A	326	GLU	-1	-0.795	-0.849	40.531	-0.105	-0.105	0.000	0.000	0.000	0.000
305	A	327	THR	0	-0.030	-0.033	43.022	0.005	0.005	0.000	0.000	0.000	0.000
306	A	328	GLY	0	0.030	0.013	43.658	0.004	0.004	0.000	0.000	0.000	0.000
307	A	329	VAL	0	-0.046	-0.011	39.898	0.004	0.004	0.000	0.000	0.000	0.000
308	A	330	LEU	0	-0.033	-0.016	35.327	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:THR)