FMO DATABASE

FMODB ID: V5441

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	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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3860489.649032
FMO2-HF: Nuclear repulsion	3749685.574395
FMO2-HF: Total energy	-110804.074638
FMO2-MP2: Total energy	-111121.52517

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.
-53.594	-59.54	34.809	-15.487	-13.376	-0.129

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 : -0.045 / q_NPA : -0.050

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	0.061	0.024	2.417	-3.350	-0.025	0.967	-1.497	-2.796	-0.007
4	A	5	PRO	0	-0.006	0.004	5.078	0.522	0.582	-0.001	-0.004	-0.055	0.000
5	A	6	MET	0	0.094	0.050	8.562	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.003	-0.012	10.760	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.863	0.920	9.536	0.749	0.749	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.071	0.052	6.986	0.101	0.101	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.010	-0.003	10.935	0.155	0.155	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.878	-0.928	13.924	-0.565	-0.565	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.798	-0.846	10.570	-1.498	-1.498	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.031	0.010	13.468	0.093	0.093	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.014	0.002	15.861	0.115	0.115	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.078	-0.042	17.241	0.115	0.115	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.866	-0.920	16.407	-0.646	-0.646	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.000	-0.011	19.361	0.063	0.063	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.085	-0.037	21.716	0.063	0.063	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.061	-0.045	22.023	0.048	0.048	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.001	0.010	22.191	0.022	0.022	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.012	0.009	24.153	0.013	0.013	0.000	0.000	0.000	0.000
21	A	22	ASN	0	0.008	-0.003	27.977	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.899	0.935	28.849	0.288	0.288	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.015	0.004	33.784	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.017	-0.004	36.156	0.011	0.011	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.067	-0.037	38.804	0.011	0.011	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.961	-0.964	40.980	-0.139	-0.139	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.013	-0.007	38.959	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.013	-0.015	38.429	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.018	0.017	35.645	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.761	-0.910	32.933	-0.221	-0.221	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.864	-0.903	32.271	-0.207	-0.207	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.013	0.018	32.918	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.045	-0.018	29.901	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.034	-0.020	27.002	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.054	-0.034	28.397	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.056	0.022	29.524	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.010	0.022	23.896	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.076	-0.046	24.271	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.028	0.023	25.915	0.017	0.017	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.033	0.035	23.433	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.010	-0.023	22.236	0.032	0.032	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.959	0.969	19.196	0.351	0.351	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.797	0.890	16.538	0.517	0.517	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.057	0.018	15.857	-0.098	-0.098	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.906	0.971	15.747	0.398	0.398	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.009	0.010	15.113	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.006	-0.008	10.967	-0.194	-0.194	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.036	0.028	10.924	-0.360	-0.360	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.020	0.030	11.225	-0.203	-0.203	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.024	-0.022	8.709	-0.212	-0.212	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.021	0.000	6.163	-1.009	-1.009	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.011	0.002	6.552	-0.295	-0.295	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.023	-0.002	7.924	0.058	0.058	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.768	-0.856	1.686	-44.611	-55.461	31.445	-12.351	-8.244	-0.132
55	A	56	SER	0	-0.042	-0.030	4.034	0.192	0.466	0.000	-0.065	-0.209	0.000
56	A	57	LEU	0	-0.031	-0.005	5.560	1.079	1.079	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.076	-0.041	5.081	0.550	0.550	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.046	-0.029	6.014	0.957	0.957	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.898	-0.948	5.910	-3.329	-3.329	0.000	0.000	0.000	0.000
60	A	61	TYR	0	0.027	-0.021	5.247	0.481	0.481	0.000	0.000	0.000	0.000
61	A	62	GLH	0	-0.068	-0.077	7.939	0.682	0.682	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.060	-0.023	10.568	0.287	0.287	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.059	0.029	11.627	0.174	0.174	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.021	0.002	13.090	0.029	0.029	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.940	0.979	14.404	0.694	0.694	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.052	0.015	16.310	0.097	0.097	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.002	0.015	14.527	0.060	0.060	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.012	-0.014	16.636	0.081	0.081	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.029	0.014	19.111	0.068	0.068	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.013	0.007	17.696	0.058	0.058	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.828	-0.921	19.361	-0.581	-0.581	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.053	-0.008	21.300	0.060	0.060	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.037	0.024	24.178	0.044	0.044	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.033	0.022	23.200	0.032	0.032	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.052	-0.036	24.507	0.036	0.036	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.009	-0.013	26.875	0.025	0.025	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.028	-0.023	27.990	0.022	0.022	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.004	-0.006	27.077	0.016	0.016	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.057	-0.012	30.657	0.017	0.017	0.000	0.000	0.000	0.000
80	A	81	HIS	0	-0.041	-0.043	33.078	0.015	0.015	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.774	-0.894	32.801	-0.236	-0.236	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.839	-0.933	33.797	-0.230	-0.230	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.041	-0.007	36.231	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.001	-0.010	39.520	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.106	-0.042	42.709	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.076	-0.029	36.371	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.763	-0.892	35.921	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.079	-0.019	38.907	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.772	-0.845	35.608	-0.191	-0.191	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.787	-0.880	38.331	-0.151	-0.151	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.061	-0.047	36.370	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.810	0.873	30.220	0.233	0.233	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.870	0.913	25.166	0.339	0.339	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.005	0.005	30.994	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.843	0.929	27.982	0.300	0.300	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.034	0.027	33.999	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.007	-0.008	34.475	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.000	-0.011	32.974	0.022	0.022	0.000	0.000	0.000	0.000
99	A	100	HIS	0	0.038	0.009	35.850	0.012	0.012	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.783	0.887	39.091	0.157	0.157	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.076	-0.020	36.733	0.008	0.008	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.047	-0.050	35.290	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.001	0.021	40.385	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.868	-0.963	40.836	-0.155	-0.155	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.023	-0.006	40.746	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.011	-0.020	38.293	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.022	0.025	36.607	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.029	0.012	36.066	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.004	-0.002	36.710	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.028	0.006	33.587	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.033	0.012	32.094	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.833	-0.919	32.024	-0.241	-0.241	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.029	-0.009	33.187	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.020	-0.021	27.045	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.014	0.009	28.166	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.062	-0.043	29.212	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.772	0.868	25.687	0.373	0.373	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.029	0.017	24.732	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.018	-0.001	24.417	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.813	-0.880	26.122	-0.372	-0.372	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.018	0.016	21.412	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.012	0.004	20.591	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.103	-0.061	22.323	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.005	-0.012	24.228	0.012	0.012	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.813	-0.931	17.218	-0.754	-0.754	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.906	-0.942	20.135	-0.372	-0.372	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.802	0.908	14.256	0.948	0.948	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.003	0.010	15.258	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.039	0.009	18.463	0.044	0.044	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.812	-0.917	21.421	-0.351	-0.351	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.906	-0.950	22.459	-0.323	-0.323	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.026	0.021	17.345	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.802	0.907	20.799	0.367	0.367	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.024	-0.013	22.224	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.886	0.949	20.482	0.417	0.417	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.002	0.004	18.508	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.003	-0.007	21.416	0.011	0.011	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.015	-0.002	24.890	0.010	0.010	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.786	0.878	20.546	0.504	0.504	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.017	0.015	22.513	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.048	-0.025	24.437	0.031	0.031	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.024	-0.015	27.362	0.021	0.021	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.001	0.005	24.502	0.017	0.017	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.004	-0.018	26.459	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.044	0.033	28.467	0.017	0.017	0.000	0.000	0.000	0.000
146	A	147	HIS	0	-0.006	-0.014	31.912	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.049	-0.024	31.377	0.013	0.013	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.020	0.012	29.381	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.014	0.009	27.826	0.008	0.008	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.012	-0.010	29.758	0.016	0.016	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.004	-0.002	33.262	0.017	0.017	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.010	0.006	32.360	0.014	0.014	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.009	-0.021	33.309	0.016	0.016	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.063	-0.020	35.014	0.014	0.014	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.018	-0.005	35.588	0.011	0.011	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.839	-0.917	34.989	-0.186	-0.186	0.000	0.000	0.000	0.000
157	A	158	MET	0	0.023	0.018	37.243	0.013	0.013	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.112	-0.048	40.117	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.030	-0.038	39.526	0.011	0.011	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.920	-0.946	41.520	-0.136	-0.136	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.029	-0.014	42.457	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.088	-0.044	43.906	0.011	0.011	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.043	-0.013	43.423	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.009	-0.004	38.267	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.782	-0.874	40.104	-0.115	-0.115	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.031	0.003	34.528	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.955	-0.973	35.795	-0.118	-0.118	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.035	-0.051	35.747	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.007	0.014	33.432	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.751	-0.867	30.684	-0.172	-0.172	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.014	-0.004	31.128	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.011	0.026	32.099	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.062	0.035	28.693	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.897	0.947	26.699	0.218	0.218	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.094	-0.059	27.246	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.843	0.930	28.536	0.205	0.205	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.044	-0.027	24.817	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.021	0.008	23.610	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.018	0.018	22.797	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.012	-0.012	22.041	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.008	0.004	18.376	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.058	0.029	17.953	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.006	-0.002	18.766	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.017	0.008	15.468	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.040	0.006	13.647	-0.153	-0.153	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.005	0.019	14.458	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.054	-0.039	16.652	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.003	-0.006	11.392	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.035	0.012	12.978	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.843	-0.927	14.661	-0.433	-0.433	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.082	-0.046	12.587	0.074	0.074	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.019	-0.010	11.005	0.036	0.036	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.119	-0.048	12.722	0.138	0.138	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.039	0.032	12.612	0.086	0.086	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.790	-0.851	15.681	-0.177	-0.177	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.854	-0.956	18.360	-0.318	-0.318	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.067	-0.041	19.870	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.025	-0.025	13.665	0.007	0.007	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.766	0.887	16.541	0.360	0.360	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.917	-0.956	18.237	-0.151	-0.151	0.000	0.000	0.000	0.000
201	A	202	HIS	1	0.838	0.903	17.361	0.131	0.131	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.010	0.008	12.575	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.786	-0.906	16.703	-0.440	-0.440	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.057	-0.025	20.137	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	TYR	0	-0.019	-0.010	13.553	-0.054	-0.054	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.007	-0.010	17.268	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.012	-0.005	18.676	0.010	0.010	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.014	-0.024	21.206	0.017	0.017	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.026	0.006	15.930	0.013	0.013	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.036	-0.034	20.109	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.065	-0.013	22.402	0.006	0.006	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.048	-0.004	20.227	0.010	0.010	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.057	-0.020	21.134	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.026	0.008	23.946	0.008	0.008	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.004	0.018	27.128	0.017	0.017	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.853	0.928	22.967	0.248	0.248	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.907	-0.962	26.665	-0.270	-0.270	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.780	-0.908	28.864	-0.155	-0.155	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.060	-0.025	29.556	0.014	0.014	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.087	-0.040	26.698	0.009	0.009	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.891	-0.932	31.104	-0.158	-0.158	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.035	-0.010	34.364	0.013	0.013	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.098	-0.086	29.958	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.046	-0.020	35.190	0.007	0.007	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.938	-0.963	36.358	-0.099	-0.099	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.958	-0.983	37.423	-0.070	-0.070	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.042	-0.001	37.278	0.008	0.008	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.839	0.908	39.299	0.080	0.080	0.000	0.000	0.000	0.000
229	A	243	SER	0	-0.027	-0.006	39.969	0.004	0.004	0.000	0.000	0.000	0.000
230	A	244	THR	0	0.005	-0.010	35.473	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	245	TYR	0	-0.025	-0.052	30.219	0.007	0.007	0.000	0.000	0.000	0.000
232	A	246	VAL	0	0.019	0.004	34.250	0.011	0.011	0.000	0.000	0.000	0.000
233	A	247	SER	0	-0.033	-0.004	36.696	0.007	0.007	0.000	0.000	0.000	0.000
234	A	248	LEU	0	-0.076	-0.021	37.619	0.006	0.006	0.000	0.000	0.000	0.000
235	A	249	LEU	0	-0.054	-0.031	34.935	0.006	0.006	0.000	0.000	0.000	0.000
236	A	250	GLY	0	-0.006	0.011	38.388	0.007	0.007	0.000	0.000	0.000	0.000
237	A	251	LYS	1	0.825	0.897	35.222	0.062	0.062	0.000	0.000	0.000	0.000
238	A	252	ASP	-1	-0.839	-0.927	34.673	-0.064	-0.064	0.000	0.000	0.000	0.000
239	A	253	GLY	0	0.036	0.027	34.603	0.001	0.001	0.000	0.000	0.000	0.000
240	A	254	ALA	0	0.010	0.004	32.599	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	255	GLU	-1	-0.741	-0.847	30.392	-0.088	-0.088	0.000	0.000	0.000	0.000
242	A	256	ASP	-1	-0.903	-0.940	29.695	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	257	LYS	1	0.770	0.887	29.898	0.129	0.129	0.000	0.000	0.000	0.000
244	A	258	LEU	0	-0.005	-0.003	24.499	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	259	THR	0	0.009	-0.007	25.517	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	260	TYR	0	-0.020	0.000	25.499	0.002	0.002	0.000	0.000	0.000	0.000
247	A	261	HIS	0	0.001	0.015	24.061	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	262	ARG	1	0.773	0.852	20.131	0.034	0.034	0.000	0.000	0.000	0.000
249	A	263	ASP	-1	-0.807	-0.907	20.765	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	264	ALA	0	-0.009	0.008	21.856	0.016	0.016	0.000	0.000	0.000	0.000
251	A	265	ALA	0	-0.003	-0.006	18.179	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	266	VAL	0	-0.036	-0.033	17.151	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	267	ASP	-1	-0.889	-0.931	17.613	0.023	0.023	0.000	0.000	0.000	0.000
254	A	268	GLU	-1	-0.766	-0.867	18.633	-0.135	-0.135	0.000	0.000	0.000	0.000
255	A	269	LEU	0	-0.059	-0.028	12.337	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	270	THR	0	-0.135	-0.078	14.407	0.077	0.077	0.000	0.000	0.000	0.000
257	A	271	GLN	0	-0.063	-0.030	16.748	0.057	0.057	0.000	0.000	0.000	0.000
258	A	272	ILE	0	-0.054	-0.015	12.253	-0.048	-0.048	0.000	0.000	0.000	0.000
259	A	273	ASP	-1	-0.836	-0.902	14.252	0.244	0.244	0.000	0.000	0.000	0.000
260	A	274	GLU	-1	-0.933	-0.983	12.567	0.621	0.621	0.000	0.000	0.000	0.000
261	A	275	GLN	0	-0.143	-0.074	10.665	0.258	0.258	0.000	0.000	0.000	0.000
262	A	276	PHE	0	0.003	0.023	8.111	0.065	0.065	0.000	0.000	0.000	0.000
263	A	277	ASN	0	0.016	0.001	4.768	0.675	0.746	-0.001	-0.006	-0.063	0.000
264	A	278	THR	0	0.055	0.013	5.738	0.001	0.001	0.000	0.000	0.000	0.000
265	A	279	LYS	1	0.824	0.939	2.516	-7.171	-6.775	2.385	-1.245	-1.536	0.010
266	A	280	HIS	0	0.007	-0.006	2.995	2.026	2.804	0.014	-0.319	-0.473	0.000
267	A	281	LEU	0	0.011	0.013	7.946	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	282	LEU	0	0.051	0.035	10.668	0.055	0.055	0.000	0.000	0.000	0.000
269	A	283	GLU	-1	-0.946	-0.987	9.333	-0.098	-0.098	0.000	0.000	0.000	0.000
270	A	284	ILE	0	-0.046	-0.026	10.934	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	285	VAL	0	0.019	0.023	13.863	0.029	0.029	0.000	0.000	0.000	0.000
272	A	286	ASP	-1	-0.798	-0.897	16.107	-0.042	-0.042	0.000	0.000	0.000	0.000
273	A	287	LEU	0	-0.115	-0.055	14.887	0.013	0.013	0.000	0.000	0.000	0.000
274	A	288	PHE	0	-0.034	-0.032	16.935	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	289	TYR	0	0.024	0.012	19.866	0.027	0.027	0.000	0.000	0.000	0.000
276	A	290	SER	0	-0.044	0.005	20.764	0.039	0.039	0.000	0.000	0.000	0.000
277	A	291	ARG	1	0.942	0.957	22.636	0.113	0.113	0.000	0.000	0.000	0.000

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