FMO DATABASE

FMODB ID: Z6YYN

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	OptHSide
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	-3639560.057545
FMO2-HF: Nuclear repulsion	3531389.94592
FMO2-HF: Total energy	-108170.111626
FMO2-MP2: Total energy	-108483.860453

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.
-3.06	-0.207	0.098	-1.165	-1.787	-0.001

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 : 0.033 / q_NPA : 0.005

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	-0.824	-0.899	3.821	-1.525	-0.043	-0.007	-0.649	-0.827	0.003
4	A	55	PRO	0	0.044	0.011	6.164	0.274	0.274	0.000	0.000	0.000	0.000
5	A	56	ASP	-1	-0.908	-0.955	8.003	-0.853	-0.853	0.000	0.000	0.000	0.000
6	A	57	PHE	0	-0.035	-0.008	7.912	0.260	0.260	0.000	0.000	0.000	0.000
7	A	58	THR	0	0.018	-0.012	6.961	0.254	0.254	0.000	0.000	0.000	0.000
8	A	59	ALA	0	-0.008	-0.005	9.392	0.329	0.329	0.000	0.000	0.000	0.000
9	A	60	LEU	0	-0.066	-0.026	12.687	0.201	0.201	0.000	0.000	0.000	0.000
10	A	61	CYS	0	0.017	0.004	11.569	0.155	0.155	0.000	0.000	0.000	0.000
11	A	62	GLN	0	-0.002	-0.004	11.778	0.188	0.188	0.000	0.000	0.000	0.000
12	A	63	LYS	1	0.903	0.960	15.127	0.841	0.841	0.000	0.000	0.000	0.000
13	A	64	LEU	0	-0.020	-0.003	16.842	0.082	0.082	0.000	0.000	0.000	0.000
14	A	65	LYS	1	0.803	0.892	18.020	0.495	0.495	0.000	0.000	0.000	0.000
15	A	66	ILE	0	-0.042	-0.008	14.063	0.040	0.040	0.000	0.000	0.000	0.000
16	A	67	PRO	0	0.052	0.031	14.941	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	68	ASP	-1	-0.808	-0.907	11.891	-0.932	-0.932	0.000	0.000	0.000	0.000
18	A	69	HIS	0	0.041	0.021	11.584	-0.220	-0.220	0.000	0.000	0.000	0.000
19	A	70	VAL	0	0.012	0.002	12.814	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	71	ARG	1	0.752	0.844	7.264	1.772	1.772	0.000	0.000	0.000	0.000
21	A	72	GLU	-1	-0.844	-0.919	7.401	-1.581	-1.581	0.000	0.000	0.000	0.000
22	A	73	ARG	1	0.933	0.971	8.472	0.745	0.745	0.000	0.000	0.000	0.000
23	A	74	ALA	0	0.021	0.029	10.910	0.006	0.006	0.000	0.000	0.000	0.000
24	A	75	TRP	0	-0.022	-0.020	2.890	-0.489	0.477	0.096	-0.345	-0.717	-0.003
25	A	76	LEU	0	0.003	-0.002	6.584	0.035	0.035	0.000	0.000	0.000	0.000
26	A	77	THR	0	-0.073	-0.049	8.112	0.324	0.324	0.000	0.000	0.000	0.000
27	A	78	TRP	0	0.036	0.006	7.028	0.617	0.617	0.000	0.000	0.000	0.000
28	A	79	GLU	-1	-0.866	-0.930	3.713	-5.120	-4.715	0.009	-0.171	-0.243	-0.001
29	A	80	LYS	1	0.837	0.922	8.403	0.911	0.911	0.000	0.000	0.000	0.000
30	A	81	VAL	0	-0.019	-0.030	11.849	0.144	0.144	0.000	0.000	0.000	0.000
31	A	82	SER	0	-0.026	0.007	9.723	0.059	0.059	0.000	0.000	0.000	0.000
32	A	83	SER	0	-0.131	-0.054	11.820	0.296	0.296	0.000	0.000	0.000	0.000
33	A	94	LYS	1	0.831	0.887	17.187	0.543	0.543	0.000	0.000	0.000	0.000
34	A	95	LYS	1	0.851	0.914	9.535	1.475	1.475	0.000	0.000	0.000	0.000
35	A	96	LYS	1	0.909	0.963	14.185	0.553	0.553	0.000	0.000	0.000	0.000
36	A	97	GLU	-1	-0.763	-0.868	15.473	-0.642	-0.642	0.000	0.000	0.000	0.000
37	A	98	LEU	0	0.047	0.022	14.681	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	99	TRP	0	0.030	0.010	8.650	0.101	0.101	0.000	0.000	0.000	0.000
39	A	100	GLY	0	0.017	0.009	13.459	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	101	ILE	0	0.015	0.003	16.634	0.033	0.033	0.000	0.000	0.000	0.000
41	A	102	CYS	0	-0.048	-0.016	12.450	0.031	0.031	0.000	0.000	0.000	0.000
42	A	103	ILE	0	0.004	-0.008	13.136	0.018	0.018	0.000	0.000	0.000	0.000
43	A	104	PHE	0	-0.022	-0.008	15.091	0.088	0.088	0.000	0.000	0.000	0.000
44	A	105	ILE	0	0.018	0.012	16.365	0.053	0.053	0.000	0.000	0.000	0.000
45	A	106	ALA	0	-0.010	0.005	14.016	0.060	0.060	0.000	0.000	0.000	0.000
46	A	107	ALA	0	0.014	-0.008	16.133	0.064	0.064	0.000	0.000	0.000	0.000
47	A	108	VAL	0	-0.020	-0.008	18.770	0.068	0.068	0.000	0.000	0.000	0.000
48	A	109	ASP	-1	-0.795	-0.887	18.628	-0.439	-0.439	0.000	0.000	0.000	0.000
49	A	110	LEU	0	-0.101	-0.044	15.438	0.039	0.039	0.000	0.000	0.000	0.000
50	A	111	ASP	-1	-0.919	-0.928	20.063	-0.317	-0.317	0.000	0.000	0.000	0.000
51	A	112	GLU	-1	-0.936	-0.967	19.816	-0.403	-0.403	0.000	0.000	0.000	0.000
52	A	113	MET	0	-0.023	-0.005	20.257	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	114	SER	0	-0.014	-0.005	19.802	0.041	0.041	0.000	0.000	0.000	0.000
54	A	115	PHE	0	-0.034	-0.014	18.733	0.004	0.004	0.000	0.000	0.000	0.000
55	A	116	THR	0	0.014	-0.004	23.347	0.006	0.006	0.000	0.000	0.000	0.000
56	A	117	PHE	0	0.025	0.006	23.796	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	118	THR	0	0.037	0.018	25.159	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	119	GLU	-1	-0.827	-0.896	23.118	-0.449	-0.449	0.000	0.000	0.000	0.000
59	A	120	LEU	0	0.016	0.023	18.487	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	121	GLN	0	-0.056	-0.047	21.753	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	122	LYS	1	0.839	0.915	24.200	0.309	0.309	0.000	0.000	0.000	0.000
62	A	123	ASN	0	-0.067	-0.037	19.759	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	124	ILE	0	-0.057	-0.037	17.953	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	125	GLU	-1	-0.950	-0.956	20.773	-0.455	-0.455	0.000	0.000	0.000	0.000
65	A	126	ILE	0	-0.001	0.016	22.415	0.018	0.018	0.000	0.000	0.000	0.000
66	A	127	SER	0	0.044	0.028	25.164	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	128	VAL	0	0.033	0.005	26.854	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	129	HIS	0	-0.009	-0.024	27.749	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	130	LYS	1	0.811	0.905	25.881	0.274	0.274	0.000	0.000	0.000	0.000
70	A	131	PHE	0	0.031	0.007	20.694	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	132	PHE	0	-0.006	-0.005	23.788	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	133	ASN	0	0.032	0.003	25.774	0.005	0.005	0.000	0.000	0.000	0.000
73	A	134	LEU	0	-0.024	-0.005	20.545	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	135	LEU	0	0.009	-0.013	20.152	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	136	LYS	1	0.844	0.945	22.026	0.266	0.266	0.000	0.000	0.000	0.000
76	A	137	GLU	-1	-0.937	-0.966	22.406	-0.279	-0.279	0.000	0.000	0.000	0.000
77	A	138	ILE	0	-0.109	-0.041	17.121	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	139	ASP	-1	-0.861	-0.924	20.178	-0.366	-0.366	0.000	0.000	0.000	0.000
79	A	140	THR	0	-0.056	-0.033	19.211	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	141	SER	0	-0.044	-0.055	21.325	0.050	0.050	0.000	0.000	0.000	0.000
81	A	142	THR	0	0.077	0.025	23.253	0.002	0.002	0.000	0.000	0.000	0.000
82	A	143	LYS	1	0.747	0.882	23.058	0.388	0.388	0.000	0.000	0.000	0.000
83	A	144	VAL	0	0.024	0.004	20.507	0.003	0.003	0.000	0.000	0.000	0.000
84	A	145	ASP	-1	-0.818	-0.902	23.856	-0.332	-0.332	0.000	0.000	0.000	0.000
85	A	146	ASN	0	-0.026	-0.019	26.535	0.019	0.019	0.000	0.000	0.000	0.000
86	A	147	ALA	0	-0.020	0.000	25.446	0.013	0.013	0.000	0.000	0.000	0.000
87	A	148	MET	0	0.026	0.014	25.088	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	149	SER	0	-0.003	-0.013	27.109	0.018	0.018	0.000	0.000	0.000	0.000
89	A	150	ARG	1	0.890	0.957	27.473	0.322	0.322	0.000	0.000	0.000	0.000
90	A	151	LEU	0	-0.045	-0.025	26.671	0.014	0.014	0.000	0.000	0.000	0.000
91	A	152	LEU	0	0.000	0.016	30.422	0.007	0.007	0.000	0.000	0.000	0.000
92	A	153	LYS	1	0.881	0.927	31.751	0.193	0.193	0.000	0.000	0.000	0.000
93	A	154	LYS	1	0.774	0.877	32.398	0.260	0.260	0.000	0.000	0.000	0.000
94	A	155	TYR	0	-0.025	-0.024	32.440	0.006	0.006	0.000	0.000	0.000	0.000
95	A	156	ASP	-1	-0.792	-0.889	34.541	-0.209	-0.209	0.000	0.000	0.000	0.000
96	A	157	VAL	0	-0.064	-0.032	37.035	0.014	0.014	0.000	0.000	0.000	0.000
97	A	158	LEU	0	-0.001	-0.003	35.955	0.011	0.011	0.000	0.000	0.000	0.000
98	A	159	PHE	0	0.029	0.024	36.526	0.010	0.010	0.000	0.000	0.000	0.000
99	A	160	ALA	0	-0.026	-0.008	39.144	0.010	0.010	0.000	0.000	0.000	0.000
100	A	161	LEU	0	-0.014	-0.019	42.200	0.010	0.010	0.000	0.000	0.000	0.000
101	A	162	PHE	0	0.031	0.022	41.265	0.008	0.008	0.000	0.000	0.000	0.000
102	A	163	SER	0	-0.006	-0.009	42.075	0.006	0.006	0.000	0.000	0.000	0.000
103	A	164	LYS	1	0.889	0.933	44.439	0.117	0.117	0.000	0.000	0.000	0.000
104	A	165	LEU	0	0.024	0.029	45.831	0.007	0.007	0.000	0.000	0.000	0.000
105	A	166	GLU	-1	-0.838	-0.928	44.253	-0.141	-0.141	0.000	0.000	0.000	0.000
106	A	167	ARG	1	0.821	0.908	44.520	0.138	0.138	0.000	0.000	0.000	0.000
107	A	168	THR	0	0.006	-0.012	50.246	0.006	0.006	0.000	0.000	0.000	0.000
108	A	169	CYS	0	-0.008	-0.008	50.327	0.005	0.005	0.000	0.000	0.000	0.000
109	A	170	GLU	-1	-0.877	-0.929	51.792	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	171	LEU	0	-0.002	-0.010	53.602	0.004	0.004	0.000	0.000	0.000	0.000
111	A	172	ILE	0	-0.032	0.002	54.766	0.004	0.004	0.000	0.000	0.000	0.000
112	A	173	TYR	0	-0.029	-0.030	54.505	0.003	0.003	0.000	0.000	0.000	0.000
113	A	174	LEU	0	-0.051	-0.002	56.949	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	175	THR	0	0.015	0.008	53.996	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	176	GLN	0	-0.031	-0.026	56.723	0.003	0.003	0.000	0.000	0.000	0.000
116	A	177	PRO	0	0.047	0.049	55.374	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	178	SER	0	0.013	0.014	54.884	0.001	0.001	0.000	0.000	0.000	0.000
118	A	179	SER	0	-0.079	-0.054	56.881	0.001	0.001	0.000	0.000	0.000	0.000
119	A	180	SER	0	-0.001	-0.011	59.577	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	181	ILE	0	-0.014	-0.013	61.798	0.001	0.001	0.000	0.000	0.000	0.000
121	A	182	SER	0	-0.008	0.006	61.505	0.000	0.000	0.000	0.000	0.000	0.000
122	A	183	THR	0	0.030	0.015	55.527	0.000	0.000	0.000	0.000	0.000	0.000
123	A	184	GLU	-1	-0.862	-0.916	51.402	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	185	ILE	0	-0.065	-0.022	55.511	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	186	ASN	0	0.022	-0.014	50.439	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	187	SER	0	0.053	0.014	51.344	0.000	0.000	0.000	0.000	0.000	0.000
127	A	188	ALA	0	0.036	0.023	47.331	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	189	LEU	0	0.012	0.000	48.048	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	190	VAL	0	0.035	0.021	49.757	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	191	LEU	0	0.035	0.036	46.505	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	192	LYS	1	0.849	0.914	42.993	0.141	0.141	0.000	0.000	0.000	0.000
132	A	193	VAL	0	0.006	-0.004	45.833	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	194	SER	0	-0.023	-0.015	48.050	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	195	TRP	0	0.016	-0.006	39.806	0.002	0.002	0.000	0.000	0.000	0.000
135	A	196	ILE	0	0.023	0.008	42.133	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	197	THR	0	-0.016	-0.028	44.182	0.000	0.000	0.000	0.000	0.000	0.000
137	A	198	PHE	0	-0.018	-0.018	43.708	0.000	0.000	0.000	0.000	0.000	0.000
138	A	199	LEU	0	-0.053	-0.021	39.952	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	200	LEU	0	-0.046	-0.021	42.199	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	201	ALA	0	0.010	0.013	44.019	0.001	0.001	0.000	0.000	0.000	0.000
141	A	202	LYS	1	0.757	0.871	40.557	0.165	0.165	0.000	0.000	0.000	0.000
142	A	203	GLY	0	-0.015	-0.010	41.337	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	204	GLU	-1	-0.899	-0.956	42.021	-0.144	-0.144	0.000	0.000	0.000	0.000
144	A	205	VAL	0	-0.086	-0.038	44.976	0.002	0.002	0.000	0.000	0.000	0.000
145	A	206	LEU	0	0.024	-0.002	44.319	0.005	0.005	0.000	0.000	0.000	0.000
146	A	207	GLN	0	0.016	0.059	42.065	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	208	MET	0	-0.046	-0.046	38.513	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	209	GLU	-1	-0.808	-0.931	34.520	-0.235	-0.235	0.000	0.000	0.000	0.000
149	A	210	ASP	-1	-0.870	-0.916	38.161	-0.173	-0.173	0.000	0.000	0.000	0.000
150	A	211	ASP	-1	-0.798	-0.904	40.021	-0.127	-0.127	0.000	0.000	0.000	0.000
151	A	212	LEU	0	0.015	0.033	42.933	0.002	0.002	0.000	0.000	0.000	0.000
152	A	213	VAL	0	0.060	0.014	44.669	0.002	0.002	0.000	0.000	0.000	0.000
153	A	214	ILE	0	0.058	0.031	48.067	0.004	0.004	0.000	0.000	0.000	0.000
154	A	215	SER	0	0.005	-0.013	44.596	0.000	0.000	0.000	0.000	0.000	0.000
155	A	216	PHE	0	0.002	-0.012	46.825	0.001	0.001	0.000	0.000	0.000	0.000
156	A	217	GLN	0	-0.007	-0.016	48.863	0.002	0.002	0.000	0.000	0.000	0.000
157	A	218	LEU	0	0.061	0.033	47.379	0.004	0.004	0.000	0.000	0.000	0.000
158	A	219	MET	0	-0.045	-0.006	45.650	0.003	0.003	0.000	0.000	0.000	0.000
159	A	220	LEU	0	-0.003	-0.001	49.901	0.003	0.003	0.000	0.000	0.000	0.000
160	A	221	CYS	0	-0.067	-0.014	53.342	0.005	0.005	0.000	0.000	0.000	0.000
161	A	222	VAL	0	-0.003	0.003	49.421	0.003	0.003	0.000	0.000	0.000	0.000
162	A	223	LEU	0	-0.003	-0.014	51.548	0.002	0.002	0.000	0.000	0.000	0.000
163	A	224	ASP	-1	-0.798	-0.882	54.074	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	225	TYR	0	-0.001	-0.004	54.588	0.004	0.004	0.000	0.000	0.000	0.000
165	A	226	PHE	0	0.033	0.000	51.269	0.002	0.002	0.000	0.000	0.000	0.000
166	A	227	ILE	0	-0.007	0.020	56.108	0.003	0.003	0.000	0.000	0.000	0.000
167	A	228	LYS	1	0.838	0.898	58.720	0.081	0.081	0.000	0.000	0.000	0.000
168	A	229	LEU	0	-0.048	-0.003	56.905	0.003	0.003	0.000	0.000	0.000	0.000
169	A	230	SER	0	-0.044	-0.022	58.217	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	231	PRO	0	0.014	-0.004	60.181	0.003	0.003	0.000	0.000	0.000	0.000
171	A	232	PRO	0	0.094	0.031	62.466	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	233	MET	0	-0.055	-0.019	64.100	0.000	0.000	0.000	0.000	0.000	0.000
173	A	234	LEU	0	-0.008	-0.002	58.899	0.000	0.000	0.000	0.000	0.000	0.000
174	A	235	LEU	0	-0.004	0.013	59.862	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	236	LYS	1	0.787	0.886	56.747	0.090	0.090	0.000	0.000	0.000	0.000
176	A	237	GLU	-1	-0.834	-0.868	62.318	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	238	PRO	0	0.024	0.007	62.205	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	239	TYR	0	0.018	-0.050	58.492	0.001	0.001	0.000	0.000	0.000	0.000
179	A	240	LYS	1	0.817	0.893	63.229	0.067	0.067	0.000	0.000	0.000	0.000
180	A	241	THR	0	0.000	-0.033	65.724	0.002	0.002	0.000	0.000	0.000	0.000
181	A	242	ALA	0	-0.068	-0.025	64.777	0.002	0.002	0.000	0.000	0.000	0.000
182	A	243	VAL	0	0.016	0.016	63.762	0.000	0.000	0.000	0.000	0.000	0.000
183	A	244	ILE	0	-0.099	-0.024	67.020	0.003	0.003	0.000	0.000	0.000	0.000
184	A	270	ASP	-1	-0.866	-0.937	66.582	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	271	THR	0	-0.085	-0.051	65.284	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	272	ARG	1	0.955	0.957	65.298	0.060	0.060	0.000	0.000	0.000	0.000
187	A	273	ILE	0	0.030	0.028	60.337	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	274	ILE	0	0.041	0.023	58.407	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	275	GLU	-1	-0.863	-0.920	60.698	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	276	VAL	0	-0.024	-0.003	61.312	0.000	0.000	0.000	0.000	0.000	0.000
191	A	277	LEU	0	0.035	0.023	55.907	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	278	CYS	0	-0.026	-0.016	58.140	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	279	LYS	1	0.797	0.880	59.421	0.066	0.066	0.000	0.000	0.000	0.000
194	A	280	GLU	-1	-0.842	-0.891	58.576	-0.079	-0.079	0.000	0.000	0.000	0.000
195	A	281	HIS	0	-0.016	0.001	52.888	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	282	GLU	-1	-0.964	-0.964	55.689	-0.085	-0.085	0.000	0.000	0.000	0.000
197	A	283	CYS	0	-0.072	-0.028	55.215	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	284	ASN	0	-0.001	-0.019	57.275	0.005	0.005	0.000	0.000	0.000	0.000
199	A	285	ILE	0	0.057	0.001	58.644	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	286	ASP	-1	-0.825	-0.900	60.654	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	287	GLU	-1	-0.856	-0.902	55.441	-0.091	-0.091	0.000	0.000	0.000	0.000
202	A	288	VAL	0	0.017	0.004	55.401	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	289	LYS	1	0.871	0.928	57.027	0.070	0.070	0.000	0.000	0.000	0.000
204	A	290	ASN	0	-0.008	-0.010	55.729	0.002	0.002	0.000	0.000	0.000	0.000
205	A	291	VAL	0	0.003	0.009	52.161	0.000	0.000	0.000	0.000	0.000	0.000
206	A	292	TYR	0	-0.015	-0.030	54.642	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	293	PHE	0	-0.029	-0.022	56.692	0.000	0.000	0.000	0.000	0.000	0.000
208	A	294	LYS	1	0.866	0.935	55.294	0.086	0.086	0.000	0.000	0.000	0.000
209	A	295	ASN	0	0.011	-0.007	49.838	0.001	0.001	0.000	0.000	0.000	0.000
210	A	296	PHE	0	0.008	0.002	51.845	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	297	ILE	0	-0.004	0.004	53.301	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	298	PRO	0	-0.026	-0.004	52.767	0.001	0.001	0.000	0.000	0.000	0.000
213	A	299	PHE	0	0.039	0.023	46.876	0.001	0.001	0.000	0.000	0.000	0.000
214	A	300	MET	0	-0.014	0.004	51.374	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	301	ASN	0	-0.066	-0.034	53.615	0.003	0.003	0.000	0.000	0.000	0.000
216	A	302	SER	0	-0.065	-0.008	52.897	0.001	0.001	0.000	0.000	0.000	0.000
217	A	303	LEU	0	-0.066	-0.029	46.344	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	311	LEU	0	-0.033	-0.034	51.459	0.000	0.000	0.000	0.000	0.000	0.000
219	A	312	PRO	0	0.012	0.023	49.521	0.003	0.003	0.000	0.000	0.000	0.000
220	A	313	GLU	-1	-0.824	-0.914	48.015	-0.120	-0.120	0.000	0.000	0.000	0.000
221	A	314	VAL	0	0.039	0.008	46.298	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	315	GLU	-1	-0.791	-0.893	42.584	-0.154	-0.154	0.000	0.000	0.000	0.000
223	A	316	ASN	0	-0.059	-0.019	43.508	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	317	LEU	0	0.044	0.020	44.277	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	318	SER	0	0.014	0.008	40.736	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	319	LYS	1	0.805	0.895	36.747	0.173	0.173	0.000	0.000	0.000	0.000
227	A	320	ARG	1	0.965	0.968	39.564	0.149	0.149	0.000	0.000	0.000	0.000
228	A	321	TYR	0	0.033	0.011	35.444	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	322	GLU	-1	-0.818	-0.892	34.842	-0.218	-0.218	0.000	0.000	0.000	0.000
230	A	323	GLU	-1	-0.897	-0.933	35.140	-0.176	-0.176	0.000	0.000	0.000	0.000
231	A	324	ILE	0	-0.018	-0.007	35.538	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	325	TYR	0	0.022	0.026	29.695	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	326	LEU	0	-0.031	-0.018	30.059	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	327	LYS	1	0.910	0.963	30.505	0.181	0.181	0.000	0.000	0.000	0.000
235	A	328	ASN	0	-0.024	-0.018	31.438	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	329	LYS	1	0.855	0.938	25.721	0.344	0.344	0.000	0.000	0.000	0.000
237	A	330	ASP	-1	-0.774	-0.875	27.525	-0.290	-0.290	0.000	0.000	0.000	0.000
238	A	331	LEU	0	-0.015	-0.016	29.140	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	332	ASP	-1	-0.781	-0.875	31.449	-0.215	-0.215	0.000	0.000	0.000	0.000
240	A	333	ALA	0	0.023	0.005	33.539	0.002	0.002	0.000	0.000	0.000	0.000
241	A	334	ARG	1	0.807	0.859	35.071	0.219	0.219	0.000	0.000	0.000	0.000
242	A	335	LEU	0	0.000	0.004	31.818	0.004	0.004	0.000	0.000	0.000	0.000
243	A	336	PHE	0	-0.012	-0.006	36.121	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	337	LEU	0	-0.047	-0.008	38.307	0.008	0.008	0.000	0.000	0.000	0.000
245	A	338	ASP	-1	-0.894	-0.942	37.026	-0.183	-0.183	0.000	0.000	0.000	0.000
246	A	339	HIS	1	0.785	0.892	38.036	0.163	0.163	0.000	0.000	0.000	0.000
247	A	340	ASP	-1	-0.735	-0.851	31.520	-0.284	-0.284	0.000	0.000	0.000	0.000
248	A	341	LYS	1	0.983	0.980	30.794	0.233	0.233	0.000	0.000	0.000	0.000
249	A	342	THR	0	0.001	0.004	28.102	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	343	LEU	0	-0.043	-0.039	29.930	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	344	GLN	0	-0.071	-0.027	33.009	0.015	0.015	0.000	0.000	0.000	0.000
252	A	345	THR	0	0.008	0.002	32.797	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	346	ASP	-1	-0.836	-0.901	32.859	-0.211	-0.211	0.000	0.000	0.000	0.000
254	A	347	SER	0	0.009	-0.022	35.637	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	348	ILE	0	0.012	0.010	33.480	0.004	0.004	0.000	0.000	0.000	0.000
256	A	349	ASP	-1	-0.763	-0.871	30.397	-0.276	-0.276	0.000	0.000	0.000	0.000
257	A	350	SER	0	-0.019	-0.022	32.603	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	351	PHE	0	-0.031	-0.011	35.076	0.003	0.003	0.000	0.000	0.000	0.000
259	A	352	GLU	-1	-0.867	-0.943	31.317	-0.202	-0.202	0.000	0.000	0.000	0.000
260	A	353	THR	0	-0.039	-0.008	31.304	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	354	GLN	0	-0.047	-0.020	32.346	0.006	0.006	0.000	0.000	0.000	0.000
262	A	355	ARG	1	0.822	0.928	32.696	0.174	0.174	0.000	0.000	0.000	0.000

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