FMO DATABASE

FMODB ID: 6N66Z

Calculation Name: 2QDJ-A-Xray372

Preferred Name: Retinoblastoma-associated protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2QDJ

Chain ID: A

ChEMBL ID: CHEMBL5288

UniProt ID: P06400

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	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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3638260.881537
FMO2-HF: Nuclear repulsion	3530092.546273
FMO2-HF: Total energy	-108168.335264
FMO2-MP2: Total energy	-108482.085068

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:52:THR)

Summations of interaction energy for fragment #1(A:52: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.
-2.019	0.691	0.246	-1.06	-1.895	-0.003

Interaction energy analysis for fragmet #1(A:52:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.025

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	54	GLU	-1	-0.868	-0.934	3.821	-2.217	-0.905	-0.006	-0.523	-0.784	0.002
4	A	55	PRO	0	0.043	0.013	6.173	0.524	0.524	0.000	0.000	0.000	0.000
5	A	56	ASP	-1	-0.898	-0.954	8.007	-0.593	-0.593	0.000	0.000	0.000	0.000
6	A	57	PHE	0	-0.035	-0.009	7.691	0.195	0.195	0.000	0.000	0.000	0.000
7	A	58	THR	0	0.020	0.001	7.049	0.137	0.137	0.000	0.000	0.000	0.000
8	A	59	ALA	0	0.002	-0.003	9.414	0.212	0.212	0.000	0.000	0.000	0.000
9	A	60	LEU	0	-0.071	-0.028	12.704	0.127	0.127	0.000	0.000	0.000	0.000
10	A	61	CYS	0	0.026	0.012	11.395	0.113	0.113	0.000	0.000	0.000	0.000
11	A	62	GLN	0	-0.004	-0.005	12.092	0.052	0.052	0.000	0.000	0.000	0.000
12	A	63	LYS	1	0.894	0.953	15.154	0.454	0.454	0.000	0.000	0.000	0.000
13	A	64	LEU	0	-0.010	0.003	16.671	0.036	0.036	0.000	0.000	0.000	0.000
14	A	65	LYS	1	0.869	0.948	18.058	0.216	0.216	0.000	0.000	0.000	0.000
15	A	66	ILE	0	-0.040	-0.006	13.877	0.022	0.022	0.000	0.000	0.000	0.000
16	A	67	PRO	0	0.048	0.028	15.282	0.006	0.006	0.000	0.000	0.000	0.000
17	A	68	ASP	-1	-0.839	-0.937	11.997	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	69	HIS	0	0.050	0.025	11.414	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	70	VAL	0	0.018	0.007	12.704	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	71	ARG	1	0.833	0.896	7.557	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	72	GLU	-1	-0.931	-0.963	7.635	0.124	0.124	0.000	0.000	0.000	0.000
22	A	73	ARG	1	0.932	0.968	8.384	0.046	0.046	0.000	0.000	0.000	0.000
23	A	74	ALA	0	0.025	0.023	10.833	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	75	TRP	0	0.004	-0.002	2.618	-0.369	0.733	0.249	-0.424	-0.926	-0.004
25	A	76	LEU	0	0.018	0.003	6.473	-0.145	-0.145	0.000	0.000	0.000	0.000
26	A	77	THR	0	-0.060	-0.033	8.084	0.124	0.124	0.000	0.000	0.000	0.000
27	A	78	TRP	0	0.038	-0.002	6.981	0.426	0.426	0.000	0.000	0.000	0.000
28	A	79	GLU	-1	-0.907	-0.959	3.929	-2.833	-2.537	0.003	-0.113	-0.185	-0.001
29	A	80	LYS	1	0.922	0.965	8.412	0.459	0.459	0.000	0.000	0.000	0.000
30	A	81	VAL	0	-0.039	-0.041	11.876	0.077	0.077	0.000	0.000	0.000	0.000
31	A	82	SER	0	-0.088	-0.024	9.697	0.054	0.054	0.000	0.000	0.000	0.000
32	A	83	SER	0	-0.054	-0.013	11.760	0.136	0.136	0.000	0.000	0.000	0.000
33	A	94	LYS	1	0.866	0.917	17.087	0.404	0.404	0.000	0.000	0.000	0.000
34	A	95	LYS	1	0.901	0.951	10.047	1.094	1.094	0.000	0.000	0.000	0.000
35	A	96	LYS	1	0.977	0.993	14.053	0.444	0.444	0.000	0.000	0.000	0.000
36	A	97	GLU	-1	-0.774	-0.883	15.332	-0.407	-0.407	0.000	0.000	0.000	0.000
37	A	98	LEU	0	0.050	0.024	14.626	0.012	0.012	0.000	0.000	0.000	0.000
38	A	99	TRP	0	0.004	0.004	8.957	0.100	0.100	0.000	0.000	0.000	0.000
39	A	100	GLY	0	0.015	0.005	13.317	0.026	0.026	0.000	0.000	0.000	0.000
40	A	101	ILE	0	0.020	0.009	16.478	0.037	0.037	0.000	0.000	0.000	0.000
41	A	102	CYS	0	-0.053	-0.011	12.359	0.021	0.021	0.000	0.000	0.000	0.000
42	A	103	ILE	0	0.000	-0.006	13.087	0.041	0.041	0.000	0.000	0.000	0.000
43	A	104	PHE	0	-0.027	-0.011	14.942	0.064	0.064	0.000	0.000	0.000	0.000
44	A	105	ILE	0	0.025	0.015	16.268	0.035	0.035	0.000	0.000	0.000	0.000
45	A	106	ALA	0	-0.002	0.008	13.902	0.040	0.040	0.000	0.000	0.000	0.000
46	A	107	ALA	0	0.005	-0.012	16.023	0.043	0.043	0.000	0.000	0.000	0.000
47	A	108	VAL	0	-0.031	-0.012	18.637	0.034	0.034	0.000	0.000	0.000	0.000
48	A	109	ASP	-1	-0.833	-0.902	18.447	-0.146	-0.146	0.000	0.000	0.000	0.000
49	A	110	LEU	0	-0.112	-0.057	15.331	0.025	0.025	0.000	0.000	0.000	0.000
50	A	111	ASP	-1	-0.902	-0.916	19.967	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	112	GLU	-1	-0.938	-0.962	19.555	-0.089	-0.089	0.000	0.000	0.000	0.000
52	A	113	MET	0	-0.031	-0.013	20.108	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	114	SER	0	-0.004	-0.009	19.867	0.016	0.016	0.000	0.000	0.000	0.000
54	A	115	PHE	0	-0.034	-0.013	18.550	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	116	THR	0	0.036	0.033	23.165	0.008	0.008	0.000	0.000	0.000	0.000
56	A	117	PHE	0	0.024	0.003	23.428	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	118	THR	0	0.035	0.023	24.989	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	119	GLU	-1	-0.874	-0.945	23.065	-0.214	-0.214	0.000	0.000	0.000	0.000
59	A	120	LEU	0	0.014	0.026	18.441	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	121	GLN	0	-0.049	-0.048	21.577	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	122	LYS	1	0.840	0.907	24.030	0.164	0.164	0.000	0.000	0.000	0.000
62	A	123	ASN	0	-0.075	-0.045	19.645	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	124	ILE	0	-0.075	-0.042	17.865	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	125	GLU	-1	-0.999	-0.979	20.604	-0.272	-0.272	0.000	0.000	0.000	0.000
65	A	126	ILE	0	-0.004	0.019	22.143	0.007	0.007	0.000	0.000	0.000	0.000
66	A	127	SER	0	0.042	0.023	25.015	0.004	0.004	0.000	0.000	0.000	0.000
67	A	128	VAL	0	0.038	0.005	26.717	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	129	HIS	0	-0.011	-0.023	27.623	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	130	LYS	1	0.886	0.944	25.645	0.173	0.173	0.000	0.000	0.000	0.000
70	A	131	PHE	0	0.025	0.004	20.679	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	132	PHE	0	-0.004	-0.006	23.681	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	133	ASN	0	0.039	0.004	25.685	0.006	0.006	0.000	0.000	0.000	0.000
73	A	134	LEU	0	-0.022	-0.006	20.401	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	135	LEU	0	0.005	-0.012	20.148	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	136	LYS	1	0.865	0.952	21.941	0.141	0.141	0.000	0.000	0.000	0.000
76	A	137	GLU	-1	-0.954	-0.967	22.411	-0.140	-0.140	0.000	0.000	0.000	0.000
77	A	138	ILE	0	-0.109	-0.041	16.989	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	139	ASP	-1	-0.925	-0.950	20.151	-0.126	-0.126	0.000	0.000	0.000	0.000
79	A	140	THR	0	-0.036	-0.030	19.277	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	141	SER	0	-0.050	-0.053	21.284	0.020	0.020	0.000	0.000	0.000	0.000
81	A	142	THR	0	0.070	0.021	23.210	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	143	LYS	1	0.793	0.896	23.925	0.102	0.102	0.000	0.000	0.000	0.000
83	A	144	VAL	0	0.023	0.006	20.405	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	145	ASP	-1	-0.847	-0.913	23.772	-0.138	-0.138	0.000	0.000	0.000	0.000
85	A	146	ASN	0	-0.021	-0.029	26.460	0.001	0.001	0.000	0.000	0.000	0.000
86	A	147	ALA	0	-0.041	-0.018	25.341	0.003	0.003	0.000	0.000	0.000	0.000
87	A	148	MET	0	0.019	0.014	24.978	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	149	SER	0	0.007	0.001	27.011	0.005	0.005	0.000	0.000	0.000	0.000
89	A	150	ARG	1	0.902	0.972	27.358	0.126	0.126	0.000	0.000	0.000	0.000
90	A	151	LEU	0	-0.044	-0.030	26.468	0.006	0.006	0.000	0.000	0.000	0.000
91	A	152	LEU	0	-0.002	0.015	30.329	0.001	0.001	0.000	0.000	0.000	0.000
92	A	153	LYS	1	0.884	0.931	31.630	0.080	0.080	0.000	0.000	0.000	0.000
93	A	154	LYS	1	0.792	0.889	32.115	0.112	0.112	0.000	0.000	0.000	0.000
94	A	155	TYR	0	-0.042	-0.044	32.304	0.003	0.003	0.000	0.000	0.000	0.000
95	A	156	ASP	-1	-0.790	-0.889	34.400	-0.105	-0.105	0.000	0.000	0.000	0.000
96	A	157	VAL	0	-0.070	-0.030	36.904	0.006	0.006	0.000	0.000	0.000	0.000
97	A	158	LEU	0	-0.018	-0.012	35.719	0.005	0.005	0.000	0.000	0.000	0.000
98	A	159	PHE	0	0.032	0.027	36.998	0.004	0.004	0.000	0.000	0.000	0.000
99	A	160	ALA	0	-0.016	0.008	38.997	0.004	0.004	0.000	0.000	0.000	0.000
100	A	161	LEU	0	-0.015	-0.021	42.165	0.004	0.004	0.000	0.000	0.000	0.000
101	A	162	PHE	0	0.033	0.024	41.122	0.004	0.004	0.000	0.000	0.000	0.000
102	A	163	SER	0	-0.007	-0.017	41.969	0.002	0.002	0.000	0.000	0.000	0.000
103	A	164	LYS	1	0.866	0.931	44.290	0.058	0.058	0.000	0.000	0.000	0.000
104	A	165	LEU	0	0.014	0.017	45.516	0.003	0.003	0.000	0.000	0.000	0.000
105	A	166	GLU	-1	-0.862	-0.945	44.110	-0.077	-0.077	0.000	0.000	0.000	0.000
106	A	167	ARG	1	0.878	0.928	44.736	0.072	0.072	0.000	0.000	0.000	0.000
107	A	168	THR	0	0.008	-0.004	50.093	0.003	0.003	0.000	0.000	0.000	0.000
108	A	169	CYS	0	0.000	-0.001	50.325	0.003	0.003	0.000	0.000	0.000	0.000
109	A	170	GLU	-1	-0.892	-0.927	51.559	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	171	LEU	0	-0.060	-0.046	53.441	0.002	0.002	0.000	0.000	0.000	0.000
111	A	172	ILE	0	-0.034	-0.003	54.679	0.002	0.002	0.000	0.000	0.000	0.000
112	A	173	TYR	0	-0.044	-0.040	54.487	0.002	0.002	0.000	0.000	0.000	0.000
113	A	174	LEU	0	-0.092	-0.032	56.781	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	175	THR	0	0.046	0.021	53.955	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	176	GLN	0	-0.056	-0.038	56.546	0.001	0.001	0.000	0.000	0.000	0.000
116	A	177	PRO	0	0.057	0.049	55.272	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	178	SER	0	-0.010	0.001	54.167	0.002	0.002	0.000	0.000	0.000	0.000
118	A	179	SER	0	-0.037	-0.024	56.893	0.000	0.000	0.000	0.000	0.000	0.000
119	A	180	SER	0	-0.020	-0.020	59.588	0.000	0.000	0.000	0.000	0.000	0.000
120	A	181	ILE	0	0.004	-0.001	61.808	0.001	0.001	0.000	0.000	0.000	0.000
121	A	182	SER	0	0.001	0.003	60.938	0.001	0.001	0.000	0.000	0.000	0.000
122	A	183	THR	0	0.030	0.015	55.409	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	184	GLU	-1	-0.932	-0.968	51.647	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	185	ILE	0	-0.077	-0.021	55.527	0.000	0.000	0.000	0.000	0.000	0.000
125	A	186	ASN	0	0.067	0.023	50.676	0.000	0.000	0.000	0.000	0.000	0.000
126	A	187	SER	0	0.052	0.013	51.026	0.000	0.000	0.000	0.000	0.000	0.000
127	A	188	ALA	0	0.061	0.033	47.273	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	189	LEU	0	0.014	-0.002	47.865	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	190	VAL	0	0.032	0.024	49.572	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	191	LEU	0	0.038	0.029	45.618	0.000	0.000	0.000	0.000	0.000	0.000
131	A	192	LYS	1	0.951	0.981	42.553	0.075	0.075	0.000	0.000	0.000	0.000
132	A	193	VAL	0	-0.003	-0.005	45.651	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	194	SER	0	-0.015	-0.026	47.870	0.000	0.000	0.000	0.000	0.000	0.000
134	A	195	TRP	0	0.014	-0.016	39.632	0.002	0.002	0.000	0.000	0.000	0.000
135	A	196	ILE	0	0.016	0.004	42.005	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	197	THR	0	0.010	0.000	44.003	0.001	0.001	0.000	0.000	0.000	0.000
137	A	198	PHE	0	-0.019	-0.016	43.523	0.001	0.001	0.000	0.000	0.000	0.000
138	A	199	LEU	0	-0.054	-0.024	39.653	0.000	0.000	0.000	0.000	0.000	0.000
139	A	200	LEU	0	-0.062	-0.026	41.900	0.000	0.000	0.000	0.000	0.000	0.000
140	A	201	ALA	0	0.018	0.016	43.848	0.001	0.001	0.000	0.000	0.000	0.000
141	A	202	LYS	1	0.775	0.883	40.063	0.075	0.075	0.000	0.000	0.000	0.000
142	A	203	GLY	0	-0.016	-0.014	41.175	0.000	0.000	0.000	0.000	0.000	0.000
143	A	204	GLU	-1	-0.899	-0.951	41.865	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	205	VAL	0	-0.096	-0.047	44.819	0.002	0.002	0.000	0.000	0.000	0.000
145	A	206	LEU	0	0.015	-0.004	43.897	0.001	0.001	0.000	0.000	0.000	0.000
146	A	207	GLN	0	0.038	0.058	42.199	0.001	0.001	0.000	0.000	0.000	0.000
147	A	208	MET	0	-0.066	-0.048	38.748	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	209	GLU	-1	-0.814	-0.942	34.764	-0.098	-0.098	0.000	0.000	0.000	0.000
149	A	210	ASP	-1	-0.880	-0.915	38.229	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	211	ASP	-1	-0.823	-0.912	39.891	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	212	LEU	0	0.016	0.014	43.115	0.001	0.001	0.000	0.000	0.000	0.000
152	A	213	VAL	0	0.063	0.017	44.540	0.000	0.000	0.000	0.000	0.000	0.000
153	A	214	ILE	0	0.066	0.037	47.866	0.001	0.001	0.000	0.000	0.000	0.000
154	A	215	SER	0	-0.006	-0.012	44.364	0.000	0.000	0.000	0.000	0.000	0.000
155	A	216	PHE	0	0.005	-0.016	46.683	0.000	0.000	0.000	0.000	0.000	0.000
156	A	217	GLN	0	0.011	0.001	48.720	0.001	0.001	0.000	0.000	0.000	0.000
157	A	218	LEU	0	0.042	0.026	47.169	0.002	0.002	0.000	0.000	0.000	0.000
158	A	219	MET	0	-0.046	-0.010	45.515	0.001	0.001	0.000	0.000	0.000	0.000
159	A	220	LEU	0	-0.009	-0.005	49.745	0.001	0.001	0.000	0.000	0.000	0.000
160	A	221	CYS	0	-0.049	0.007	53.238	0.002	0.002	0.000	0.000	0.000	0.000
161	A	222	VAL	0	-0.002	-0.001	49.328	0.001	0.001	0.000	0.000	0.000	0.000
162	A	223	LEU	0	-0.008	-0.017	51.596	0.001	0.001	0.000	0.000	0.000	0.000
163	A	224	ASP	-1	-0.868	-0.947	53.908	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	225	TYR	0	-0.004	-0.009	54.632	0.002	0.002	0.000	0.000	0.000	0.000
165	A	226	PHE	0	0.008	-0.011	51.105	0.001	0.001	0.000	0.000	0.000	0.000
166	A	227	ILE	0	-0.003	0.028	55.932	0.001	0.001	0.000	0.000	0.000	0.000
167	A	228	LYS	1	0.910	0.956	58.547	0.036	0.036	0.000	0.000	0.000	0.000
168	A	229	LEU	0	-0.057	-0.007	56.620	0.001	0.001	0.000	0.000	0.000	0.000
169	A	230	SER	0	-0.044	-0.021	57.944	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	231	PRO	0	0.015	-0.002	59.892	0.002	0.002	0.000	0.000	0.000	0.000
171	A	232	PRO	0	0.111	0.035	62.287	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	233	MET	0	-0.063	-0.021	63.834	0.000	0.000	0.000	0.000	0.000	0.000
173	A	234	LEU	0	-0.008	-0.005	58.592	0.000	0.000	0.000	0.000	0.000	0.000
174	A	235	LEU	0	-0.007	0.014	59.689	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	236	LYS	1	0.872	0.935	57.076	0.047	0.047	0.000	0.000	0.000	0.000
176	A	237	GLU	-1	-0.867	-0.886	62.153	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	238	PRO	0	0.041	0.004	61.991	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	239	TYR	0	0.045	-0.003	58.270	0.001	0.001	0.000	0.000	0.000	0.000
179	A	240	LYS	1	0.910	0.963	63.066	0.036	0.036	0.000	0.000	0.000	0.000
180	A	241	THR	0	0.002	-0.043	65.555	0.001	0.001	0.000	0.000	0.000	0.000
181	A	242	ALA	0	-0.066	-0.030	64.627	0.001	0.001	0.000	0.000	0.000	0.000
182	A	243	VAL	0	-0.017	-0.002	63.591	0.000	0.000	0.000	0.000	0.000	0.000
183	A	244	ILE	0	-0.089	-0.012	66.850	0.001	0.001	0.000	0.000	0.000	0.000
184	A	270	ASP	-1	-0.855	-0.934	66.405	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	271	THR	0	-0.108	-0.064	65.124	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	272	ARG	1	0.957	0.969	65.143	0.029	0.029	0.000	0.000	0.000	0.000
187	A	273	ILE	0	0.022	0.029	60.040	0.000	0.000	0.000	0.000	0.000	0.000
188	A	274	ILE	0	0.048	0.025	58.530	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	275	GLU	-1	-0.936	-0.974	60.547	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	276	VAL	0	-0.030	-0.006	61.156	0.000	0.000	0.000	0.000	0.000	0.000
191	A	277	LEU	0	0.032	0.016	55.764	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	278	CYS	0	-0.016	-0.008	57.994	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	279	LYS	1	0.874	0.927	59.278	0.031	0.031	0.000	0.000	0.000	0.000
194	A	280	GLU	-1	-0.913	-0.944	58.403	-0.039	-0.039	0.000	0.000	0.000	0.000
195	A	281	HIS	0	-0.020	-0.006	52.612	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	282	GLU	-1	-0.957	-0.961	55.557	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	283	CYS	0	-0.088	-0.034	55.304	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	284	ASN	0	-0.004	-0.013	57.142	0.002	0.002	0.000	0.000	0.000	0.000
199	A	285	ILE	0	0.058	0.001	58.509	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	286	ASP	-1	-0.908	-0.948	60.513	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	287	GLU	-1	-0.880	-0.936	55.368	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	288	VAL	0	0.032	0.012	55.276	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	289	LYS	1	0.954	0.980	56.885	0.030	0.030	0.000	0.000	0.000	0.000
204	A	290	ASN	0	0.026	0.002	55.779	0.002	0.002	0.000	0.000	0.000	0.000
205	A	291	VAL	0	0.007	0.010	52.089	0.000	0.000	0.000	0.000	0.000	0.000
206	A	292	TYR	0	0.017	-0.012	54.492	0.000	0.000	0.000	0.000	0.000	0.000
207	A	293	PHE	0	-0.036	-0.026	56.539	0.000	0.000	0.000	0.000	0.000	0.000
208	A	294	LYS	1	0.850	0.935	54.977	0.034	0.034	0.000	0.000	0.000	0.000
209	A	295	ASN	0	0.014	-0.009	49.994	0.001	0.001	0.000	0.000	0.000	0.000
210	A	296	PHE	0	0.005	0.000	51.689	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	297	ILE	0	-0.010	-0.007	53.142	0.000	0.000	0.000	0.000	0.000	0.000
212	A	298	PRO	0	-0.013	0.009	52.518	0.000	0.000	0.000	0.000	0.000	0.000
213	A	299	PHE	0	0.047	0.033	46.642	0.000	0.000	0.000	0.000	0.000	0.000
214	A	300	MET	0	-0.021	0.003	51.204	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	301	ASN	0	-0.036	-0.018	53.433	0.000	0.000	0.000	0.000	0.000	0.000
216	A	302	SER	0	-0.080	-0.024	52.596	0.001	0.001	0.000	0.000	0.000	0.000
217	A	303	LEU	0	-0.072	-0.027	46.326	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	311	LEU	0	0.008	-0.019	51.038	0.000	0.000	0.000	0.000	0.000	0.000
219	A	312	PRO	0	-0.028	0.006	49.526	0.001	0.001	0.000	0.000	0.000	0.000
220	A	313	GLU	-1	-0.823	-0.914	48.027	-0.059	-0.059	0.000	0.000	0.000	0.000
221	A	314	VAL	0	0.034	-0.005	46.335	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	315	GLU	-1	-0.892	-0.941	42.597	-0.076	-0.076	0.000	0.000	0.000	0.000
223	A	316	ASN	0	-0.084	-0.029	43.534	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	317	LEU	0	0.043	0.019	44.305	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	318	SER	0	0.027	0.010	40.674	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	319	LYS	1	0.842	0.931	37.310	0.076	0.076	0.000	0.000	0.000	0.000
227	A	320	ARG	1	0.971	0.983	39.588	0.061	0.061	0.000	0.000	0.000	0.000
228	A	321	TYR	0	0.032	0.014	36.166	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	322	GLU	-1	-0.848	-0.932	34.634	-0.103	-0.103	0.000	0.000	0.000	0.000
230	A	323	GLU	-1	-0.910	-0.949	34.970	-0.071	-0.071	0.000	0.000	0.000	0.000
231	A	324	ILE	0	-0.014	-0.010	35.362	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	325	TYR	0	-0.016	-0.013	28.759	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	326	LEU	0	-0.027	-0.017	30.005	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	327	LYS	1	0.915	0.966	30.329	0.066	0.066	0.000	0.000	0.000	0.000
235	A	328	ASN	0	-0.026	-0.016	31.275	0.003	0.003	0.000	0.000	0.000	0.000
236	A	329	LYS	1	0.864	0.940	25.571	0.119	0.119	0.000	0.000	0.000	0.000
237	A	330	ASP	-1	-0.780	-0.877	27.361	-0.128	-0.128	0.000	0.000	0.000	0.000
238	A	331	LEU	0	-0.018	-0.024	28.971	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	332	ASP	-1	-0.759	-0.865	31.282	-0.104	-0.104	0.000	0.000	0.000	0.000
240	A	333	ALA	0	0.031	0.003	33.361	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	334	ARG	1	0.791	0.876	34.896	0.106	0.106	0.000	0.000	0.000	0.000
242	A	335	LEU	0	0.010	0.009	31.751	0.001	0.001	0.000	0.000	0.000	0.000
243	A	336	PHE	0	-0.006	-0.007	35.941	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	337	LEU	0	-0.056	-0.014	38.136	0.003	0.003	0.000	0.000	0.000	0.000
245	A	338	ASP	-1	-0.889	-0.936	36.839	-0.100	-0.100	0.000	0.000	0.000	0.000
246	A	339	HIS	1	0.777	0.887	37.891	0.088	0.088	0.000	0.000	0.000	0.000
247	A	340	ASP	-1	-0.735	-0.841	31.364	-0.161	-0.161	0.000	0.000	0.000	0.000
248	A	341	LYS	1	0.985	0.978	30.470	0.148	0.148	0.000	0.000	0.000	0.000
249	A	342	THR	0	0.006	0.018	27.559	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	343	LEU	0	-0.012	-0.024	29.766	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	344	GLN	0	-0.094	-0.030	32.846	0.007	0.007	0.000	0.000	0.000	0.000
252	A	345	THR	0	0.007	-0.002	32.654	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	346	ASP	-1	-0.869	-0.925	33.700	-0.121	-0.121	0.000	0.000	0.000	0.000
254	A	347	SER	0	0.007	-0.018	35.511	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	348	ILE	0	-0.011	-0.003	33.142	0.004	0.004	0.000	0.000	0.000	0.000
256	A	349	ASP	-1	-0.796	-0.889	30.358	-0.157	-0.157	0.000	0.000	0.000	0.000
257	A	350	SER	0	-0.019	-0.016	32.483	0.002	0.002	0.000	0.000	0.000	0.000
258	A	351	PHE	0	-0.026	-0.010	34.971	0.004	0.004	0.000	0.000	0.000	0.000
259	A	352	GLU	-1	-0.862	-0.946	31.257	-0.104	-0.104	0.000	0.000	0.000	0.000
260	A	353	THR	0	-0.045	-0.010	31.221	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	354	GLN	0	-0.058	-0.018	32.257	0.005	0.005	0.000	0.000	0.000	0.000
262	A	355	ARG	1	0.816	0.921	32.642	0.088	0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:THR)