FMO DATABASE

FMODB ID: 5JZZZ

Calculation Name: 1RTR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RTR

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3839285.162459
FMO2-HF: Nuclear repulsion	3728483.967093
FMO2-HF: Total energy	-110801.195366
FMO2-MP2: Total energy	-111118.643532

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-52.305	-44.271	11.543	-9.139	-10.435	-0.105

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.009

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	4	LEU	0	0.038	0.011	2.637	-1.991	0.853	1.153	-1.183	-2.813	-0.002
4	A	5	PRO	0	-0.009	0.003	4.748	0.292	0.352	-0.001	-0.006	-0.052	0.000
5	A	6	MET	0	0.115	0.062	8.388	-0.233	-0.233	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.014	-0.024	10.918	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.964	0.975	9.005	0.582	0.582	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.078	0.055	7.104	0.088	0.088	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.035	-0.014	10.522	0.150	0.150	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.959	-0.974	13.345	-0.540	-0.540	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.801	-0.816	10.002	-1.628	-1.628	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.024	0.004	13.457	0.079	0.079	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.043	0.013	15.632	0.086	0.086	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.041	-0.019	15.740	0.122	0.122	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.894	-0.951	15.462	-0.752	-0.752	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.022	-0.015	18.611	0.054	0.054	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.099	-0.037	21.347	0.070	0.070	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.078	-0.040	21.308	0.058	0.058	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.041	0.034	22.051	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.050	-0.017	23.797	0.010	0.010	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.030	-0.023	27.600	0.012	0.012	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.941	0.962	29.330	0.297	0.297	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.045	0.025	33.001	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.019	-0.003	35.897	0.010	0.010	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.051	-0.038	38.368	0.013	0.013	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.965	-0.960	40.242	-0.152	-0.152	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.010	0.007	39.598	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.046	0.004	38.248	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.021	0.037	35.134	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.802	-0.941	32.423	-0.267	-0.267	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.946	-0.974	31.922	-0.226	-0.226	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.017	0.020	32.980	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.039	-0.022	29.885	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.001	-0.011	26.656	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.108	-0.034	28.230	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.025	0.002	29.342	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.003	0.017	23.936	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.003	-0.014	24.147	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.022	0.004	25.555	0.009	0.009	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.005	0.023	22.996	0.014	0.014	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.040	-0.044	22.105	0.041	0.041	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.945	0.963	19.427	0.421	0.421	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.795	0.890	16.645	0.589	0.589	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.063	0.025	15.928	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.999	1.024	15.534	0.488	0.488	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.021	0.015	14.927	-0.112	-0.112	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.029	0.003	10.931	-0.216	-0.216	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.013	0.020	10.862	-0.415	-0.415	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.016	0.013	11.599	-0.244	-0.244	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.029	-0.020	8.599	-0.211	-0.211	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.008	-0.011	6.225	-0.981	-0.981	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.009	-0.004	6.880	-0.552	-0.552	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.011	-0.003	8.089	0.133	0.133	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.853	-0.930	2.113	-43.895	-39.601	10.385	-7.701	-6.978	-0.104
55	A	56	SER	0	-0.048	-0.029	4.202	-0.254	-0.078	-0.001	-0.029	-0.145	0.000
56	A	57	LEU	0	-0.045	-0.022	5.854	1.085	1.085	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.069	-0.022	5.253	0.606	0.606	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.039	-0.015	6.077	1.108	1.108	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.902	-0.959	5.543	-4.552	-4.552	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.007	-0.060	4.906	0.855	0.855	0.000	0.000	0.000	0.000
61	A	62	GLH	0	-0.066	-0.085	7.428	0.834	0.834	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.073	-0.035	10.083	0.407	0.407	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.047	0.029	11.301	0.240	0.240	0.000	0.000	0.000	0.000
64	A	65	MET	0	0.005	0.017	12.771	0.044	0.044	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.964	0.985	14.035	0.799	0.799	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.067	0.024	16.220	0.126	0.126	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.007	0.021	14.105	0.091	0.091	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.029	-0.017	16.248	0.097	0.097	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.023	0.002	18.854	0.083	0.083	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.034	-0.011	17.416	0.067	0.067	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.825	-0.920	19.301	-0.661	-0.661	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.039	-0.004	21.185	0.073	0.073	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.006	0.007	23.931	0.054	0.054	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.010	0.004	23.107	0.032	0.032	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.051	-0.035	24.385	0.042	0.042	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.030	-0.021	26.754	0.029	0.029	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.031	-0.015	28.026	0.025	0.025	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.024	0.022	26.895	0.019	0.019	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.062	-0.018	30.678	0.022	0.022	0.000	0.000	0.000	0.000
80	A	81	HIS	0	-0.031	-0.035	33.124	0.017	0.017	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.882	-0.944	31.998	-0.297	-0.297	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.763	-0.863	33.592	-0.268	-0.268	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.065	-0.029	36.293	0.017	0.017	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.010	-0.006	39.384	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.106	-0.049	42.738	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.093	-0.054	36.822	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.828	-0.905	35.703	-0.232	-0.232	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.133	-0.043	39.048	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.816	-0.894	36.035	-0.222	-0.222	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.899	-0.957	38.297	-0.173	-0.173	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.078	-0.063	36.244	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.918	0.927	29.433	0.300	0.300	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.901	0.935	24.517	0.386	0.386	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.015	-0.001	30.818	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.928	0.971	29.165	0.286	0.286	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.024	0.018	33.975	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.034	0.013	34.462	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.005	-0.028	32.992	0.029	0.029	0.000	0.000	0.000	0.000
99	A	100	HIS	0	0.082	0.031	35.657	0.014	0.014	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.887	0.958	38.758	0.175	0.175	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.085	-0.030	36.837	0.011	0.011	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.068	-0.029	35.211	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.015	0.007	40.381	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.848	-0.955	40.801	-0.177	-0.177	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.029	-0.008	40.864	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.011	-0.011	37.896	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.040	0.038	36.592	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.027	0.016	36.097	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.011	-0.001	36.664	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.010	0.000	33.505	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.002	-0.004	32.175	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.843	-0.935	32.036	-0.282	-0.282	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.017	0.010	32.976	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.024	-0.011	26.980	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.012	0.016	28.000	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.045	-0.052	28.852	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.879	0.940	26.210	0.416	0.416	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.021	0.009	24.456	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	120	PHE	0	-0.025	-0.018	24.366	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.920	-0.961	26.345	-0.409	-0.409	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.002	-0.010	21.328	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.017	0.013	20.437	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.072	-0.038	22.324	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.018	-0.009	24.405	0.014	0.014	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.844	-0.943	17.461	-0.897	-0.897	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.927	-0.958	20.594	-0.444	-0.444	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.830	0.928	14.169	1.031	1.031	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.013	0.007	15.387	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.029	0.013	18.292	0.060	0.060	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.816	-0.933	21.262	-0.421	-0.421	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.982	-0.989	22.311	-0.400	-0.400	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.005	-0.001	17.207	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.863	0.946	20.675	0.486	0.486	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.008	0.001	22.186	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.966	0.997	20.800	0.539	0.539	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.005	0.008	18.539	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.014	0.003	21.494	0.015	0.015	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.001	-0.002	24.842	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.876	0.947	20.889	0.661	0.661	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.011	0.009	22.466	0.013	0.013	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.040	-0.030	24.701	0.038	0.038	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.026	-0.015	27.869	0.028	0.028	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.007	0.004	24.803	0.019	0.019	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.004	-0.006	26.385	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.048	0.034	28.545	0.022	0.022	0.000	0.000	0.000	0.000
146	A	147	HIS	0	-0.012	-0.015	32.080	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.029	-0.013	31.778	0.012	0.012	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.021	0.013	29.688	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.008	-0.007	27.907	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.030	-0.015	29.982	0.019	0.019	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.030	0.011	33.378	0.020	0.020	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.010	0.005	32.778	0.017	0.017	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.067	0.033	33.068	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.058	-0.022	35.189	0.017	0.017	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.034	-0.014	36.404	0.013	0.013	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.860	-0.950	35.229	-0.228	-0.228	0.000	0.000	0.000	0.000
157	A	158	MET	0	0.033	0.035	37.590	0.013	0.013	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.106	-0.049	40.481	0.013	0.013	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.032	-0.023	39.984	0.013	0.013	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.915	-0.939	41.110	-0.173	-0.173	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.023	-0.014	42.749	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.115	-0.051	44.130	0.013	0.013	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.040	-0.024	43.685	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.009	0.007	38.674	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.831	-0.930	40.923	-0.148	-0.148	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.014	-0.017	34.897	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.907	-0.948	36.081	-0.159	-0.159	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.051	-0.019	36.205	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.021	0.007	33.866	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.938	-0.972	31.812	-0.223	-0.223	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.031	-0.010	31.534	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.001	0.006	32.555	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.063	0.031	28.951	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.952	0.976	27.580	0.292	0.292	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.099	-0.053	27.502	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.898	0.968	28.724	0.268	0.268	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.042	-0.020	24.676	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.013	-0.017	23.740	-0.051	-0.051	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.032	0.034	23.117	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.016	-0.003	22.079	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.009	0.003	18.480	-0.097	-0.097	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.034	0.005	18.378	-0.090	-0.090	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.028	-0.020	19.172	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.026	-0.017	15.693	-0.078	-0.078	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.036	0.012	13.958	-0.161	-0.161	0.000	0.000	0.000	0.000
186	A	187	MET	0	0.026	0.027	14.872	-0.097	-0.097	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.057	-0.031	16.773	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.023	0.012	11.869	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.019	0.005	13.344	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.889	-0.958	14.937	-0.602	-0.602	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.092	-0.050	12.294	0.076	0.076	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.016	-0.008	11.083	0.030	0.030	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.111	-0.040	12.624	0.170	0.170	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.029	0.028	12.965	0.092	0.092	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.839	-0.913	15.811	-0.297	-0.297	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.926	-0.975	18.812	-0.377	-0.377	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.043	-0.018	20.481	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.044	-0.006	14.025	0.016	0.016	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.885	0.940	16.954	0.521	0.521	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.928	-0.970	18.570	-0.313	-0.313	0.000	0.000	0.000	0.000
201	A	202	HIS	1	0.916	0.974	17.480	0.263	0.263	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.021	-0.011	12.638	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.911	-0.976	16.745	-0.501	-0.501	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.029	0.037	20.114	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	206	TYR	0	-0.020	0.001	14.012	-0.066	-0.066	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.064	-0.042	17.850	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.018	0.003	18.931	0.017	0.017	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.013	-0.024	21.435	0.022	0.022	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.017	0.005	16.097	0.019	0.019	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.030	-0.033	20.121	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.053	-0.017	22.533	0.013	0.013	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.052	-0.007	20.809	0.015	0.015	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.049	-0.022	21.650	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.034	0.006	24.148	0.029	0.029	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.001	0.028	27.560	0.023	0.023	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.889	0.962	22.723	0.346	0.346	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.964	-0.993	26.916	-0.301	-0.301	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.743	-0.877	29.092	-0.201	-0.201	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.045	-0.023	29.622	0.017	0.017	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.078	-0.046	27.107	0.015	0.015	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.891	-0.928	31.471	-0.197	-0.197	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.016	-0.002	34.483	0.016	0.016	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.163	-0.141	30.417	0.006	0.006	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.068	-0.037	34.968	0.011	0.011	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.932	-0.963	36.231	-0.126	-0.126	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.989	-0.986	37.797	-0.089	-0.089	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.091	-0.031	38.061	0.010	0.010	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.936	0.964	40.030	0.094	0.094	0.000	0.000	0.000	0.000
229	A	243	SER	0	-0.047	-0.032	39.797	0.004	0.004	0.000	0.000	0.000	0.000
230	A	244	THR	0	0.054	0.028	35.587	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	245	TYR	0	0.027	-0.002	30.853	0.006	0.006	0.000	0.000	0.000	0.000
232	A	246	VAL	0	0.016	0.008	34.744	0.011	0.011	0.000	0.000	0.000	0.000
233	A	247	SER	0	-0.030	-0.005	37.108	0.009	0.009	0.000	0.000	0.000	0.000
234	A	248	LEU	0	-0.055	-0.010	37.778	0.009	0.009	0.000	0.000	0.000	0.000
235	A	249	LEU	0	-0.056	-0.023	34.757	0.007	0.007	0.000	0.000	0.000	0.000
236	A	250	GLY	0	0.003	0.007	38.783	0.009	0.009	0.000	0.000	0.000	0.000
237	A	251	LYS	1	0.954	0.952	35.522	0.086	0.086	0.000	0.000	0.000	0.000
238	A	252	ASP	-1	-0.899	-0.955	35.162	-0.090	-0.090	0.000	0.000	0.000	0.000
239	A	253	GLY	0	0.027	0.030	35.026	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	254	ALA	0	-0.003	-0.007	32.796	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	255	GLU	-1	-0.808	-0.872	30.629	-0.123	-0.123	0.000	0.000	0.000	0.000
242	A	256	ASP	-1	-0.921	-0.954	30.028	-0.100	-0.100	0.000	0.000	0.000	0.000
243	A	257	LYS	1	0.889	0.952	30.317	0.156	0.156	0.000	0.000	0.000	0.000
244	A	258	LEU	0	-0.003	-0.003	24.568	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	259	THR	0	0.005	0.004	25.740	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	260	TYR	0	0.023	0.026	25.749	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	261	HIS	0	0.040	0.023	24.162	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	262	ARG	1	0.906	0.961	20.472	0.099	0.099	0.000	0.000	0.000	0.000
249	A	263	ASP	-1	-0.911	-0.979	21.091	-0.116	-0.116	0.000	0.000	0.000	0.000
250	A	264	ALA	0	0.007	0.014	22.328	0.011	0.011	0.000	0.000	0.000	0.000
251	A	265	ALA	0	-0.013	-0.008	18.342	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	266	VAL	0	-0.022	-0.036	17.330	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	267	ASP	-1	-0.941	-0.966	18.018	-0.070	-0.070	0.000	0.000	0.000	0.000
254	A	268	GLU	-1	-0.819	-0.921	18.584	-0.257	-0.257	0.000	0.000	0.000	0.000
255	A	269	LEU	0	-0.072	-0.028	12.676	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	270	THR	0	-0.128	-0.055	14.961	0.056	0.056	0.000	0.000	0.000	0.000
257	A	271	GLN	0	-0.012	-0.007	17.003	0.090	0.090	0.000	0.000	0.000	0.000
258	A	272	ILE	0	-0.085	-0.020	12.271	-0.046	-0.046	0.000	0.000	0.000	0.000
259	A	273	ASP	-1	-0.870	-0.938	14.830	0.099	0.099	0.000	0.000	0.000	0.000
260	A	274	GLU	-1	-0.944	-0.987	13.095	0.623	0.623	0.000	0.000	0.000	0.000
261	A	275	GLN	0	-0.107	-0.041	10.843	0.160	0.160	0.000	0.000	0.000	0.000
262	A	276	PHE	0	-0.001	0.008	8.386	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	277	ASN	0	0.033	0.011	5.488	0.051	0.051	0.000	0.000	0.000	0.000
264	A	278	THR	0	0.077	0.019	6.428	-0.510	-0.510	0.000	0.000	0.000	0.000
265	A	279	LYS	1	0.910	0.968	3.399	-3.780	-3.391	0.008	-0.162	-0.235	0.001
266	A	280	HIS	0	0.026	0.010	3.738	1.697	1.968	-0.001	-0.058	-0.212	0.000
267	A	281	LEU	0	0.029	0.024	7.961	0.061	0.061	0.000	0.000	0.000	0.000
268	A	282	LEU	0	0.024	0.001	10.843	0.099	0.099	0.000	0.000	0.000	0.000
269	A	283	GLU	-1	-0.932	-0.977	10.039	-0.338	-0.338	0.000	0.000	0.000	0.000
270	A	284	ILE	0	-0.070	-0.024	10.820	0.025	0.025	0.000	0.000	0.000	0.000
271	A	285	VAL	0	-0.014	-0.004	14.040	0.073	0.073	0.000	0.000	0.000	0.000
272	A	286	ASP	-1	-0.859	-0.938	15.950	-0.111	-0.111	0.000	0.000	0.000	0.000
273	A	287	LEU	0	-0.080	-0.038	15.196	0.044	0.044	0.000	0.000	0.000	0.000
274	A	288	PHE	0	-0.077	-0.045	17.870	0.006	0.006	0.000	0.000	0.000	0.000
275	A	289	TYR	0	-0.019	-0.019	20.058	0.040	0.040	0.000	0.000	0.000	0.000
276	A	290	SER	0	-0.077	-0.036	20.897	0.042	0.042	0.000	0.000	0.000	0.000
277	A	291	ARG	1	0.985	0.996	22.798	0.142	0.142	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)