FMO DATABASE

FMODB ID: G6GV1

Calculation Name: 5F3K-A-Xray372

Preferred Name: Heat shock protein 75 kDa, mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5F3K

Chain ID: A

ChEMBL ID: CHEMBL1075132

UniProt ID: Q12931

Base Structure: X-ray

Registration Date: 2023-09-19

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2207285.926028
FMO2-HF: Nuclear repulsion	2128301.033561
FMO2-HF: Total energy	-78984.892467
FMO2-MP2: Total energy	-79216.55624

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:82:GLN)

Summations of interaction energy for fragment #1(A:82:GLN)

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.
-2.574	-0.027000000000001	0.057	-1.205	-1.399	-0.004

Interaction energy analysis for fragmet #1(A:82:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.027

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	84	SER	0	-0.029	-0.037	3.158	-0.018	2.529	0.057	-1.205	-1.399	-0.004
4	A	85	THR	0	-0.016	-0.020	5.591	-0.277	-0.277	0.000	0.000	0.000	0.000
5	A	86	SER	0	0.108	0.036	8.632	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	87	LYS	1	0.959	0.981	11.975	-0.721	-0.721	0.000	0.000	0.000	0.000
7	A	88	HIS	0	-0.001	-0.016	7.827	-0.371	-0.371	0.000	0.000	0.000	0.000
8	A	89	GLU	-1	-0.779	-0.852	8.716	-0.501	-0.501	0.000	0.000	0.000	0.000
9	A	90	PHE	0	-0.013	0.005	12.380	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	91	GLN	0	-0.042	-0.030	14.601	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	92	ALA	0	-0.021	-0.004	13.003	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	93	GLU	-1	-0.875	-0.955	14.811	-0.241	-0.241	0.000	0.000	0.000	0.000
13	A	94	THR	0	-0.056	-0.024	16.994	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	95	LYS	1	0.961	0.975	15.622	-0.403	-0.403	0.000	0.000	0.000	0.000
15	A	96	LYS	1	0.929	0.977	16.115	0.188	0.188	0.000	0.000	0.000	0.000
16	A	97	LEU	0	0.019	0.004	20.006	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	98	LEU	0	-0.006	0.009	23.016	0.001	0.001	0.000	0.000	0.000	0.000
18	A	99	ASP	-1	-0.896	-0.952	24.807	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	100	ILE	0	-0.070	-0.031	24.109	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	101	VAL	0	0.036	0.015	27.254	0.000	0.000	0.000	0.000	0.000	0.000
21	A	102	ALA	0	0.013	0.005	28.903	0.002	0.002	0.000	0.000	0.000	0.000
22	A	103	ARG	1	0.932	0.961	27.630	0.026	0.026	0.000	0.000	0.000	0.000
23	A	104	SER	0	0.040	0.031	32.100	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	105	LEU	0	0.037	0.019	32.627	0.001	0.001	0.000	0.000	0.000	0.000
25	A	106	TYR	0	-0.067	-0.033	34.836	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	107	SER	0	-0.112	-0.067	36.561	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	108	GLU	-1	-0.886	-0.937	37.867	0.004	0.004	0.000	0.000	0.000	0.000
28	A	109	LYS	1	0.917	0.973	39.744	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	110	GLU	-1	-0.842	-0.929	41.232	0.006	0.006	0.000	0.000	0.000	0.000
30	A	111	VAL	0	-0.032	-0.022	41.183	0.000	0.000	0.000	0.000	0.000	0.000
31	A	112	PHE	0	0.026	0.013	44.415	0.001	0.001	0.000	0.000	0.000	0.000
32	A	113	ILE	0	-0.005	0.002	45.793	0.000	0.000	0.000	0.000	0.000	0.000
33	A	114	ARG	1	0.895	0.943	43.860	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	115	GLU	-1	-0.910	-0.942	45.474	0.033	0.033	0.000	0.000	0.000	0.000
35	A	116	LEU	0	-0.001	-0.008	47.579	0.001	0.001	0.000	0.000	0.000	0.000
36	A	117	ILE	0	-0.027	-0.006	50.566	0.000	0.000	0.000	0.000	0.000	0.000
37	A	118	SER	0	-0.019	-0.005	49.938	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	119	ASN	0	0.035	0.003	48.831	0.002	0.002	0.000	0.000	0.000	0.000
39	A	120	ALA	0	0.011	0.014	52.454	0.000	0.000	0.000	0.000	0.000	0.000
40	A	121	SER	0	0.022	-0.007	55.611	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	122	ASP	-1	-0.897	-0.935	52.732	0.025	0.025	0.000	0.000	0.000	0.000
42	A	123	ALA	0	-0.040	-0.019	56.123	0.000	0.000	0.000	0.000	0.000	0.000
43	A	124	LEU	0	-0.011	-0.009	57.755	0.000	0.000	0.000	0.000	0.000	0.000
44	A	125	GLU	-1	-0.766	-0.860	59.033	0.018	0.018	0.000	0.000	0.000	0.000
45	A	126	LYS	1	0.914	0.962	54.768	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	127	LEU	0	-0.035	-0.013	60.565	0.000	0.000	0.000	0.000	0.000	0.000
47	A	128	ARG	1	0.873	0.915	63.618	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	129	HIS	0	0.011	0.011	62.996	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	130	LYS	1	0.946	0.977	64.549	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	131	LEU	0	-0.032	-0.014	66.167	0.000	0.000	0.000	0.000	0.000	0.000
51	A	132	VAL	0	0.004	-0.002	68.417	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	133	SER	0	-0.081	-0.050	67.161	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	134	ASP	-1	-0.910	-0.932	69.814	0.021	0.021	0.000	0.000	0.000	0.000
54	A	135	GLY	0	-0.019	0.010	72.130	0.000	0.000	0.000	0.000	0.000	0.000
55	A	136	GLN	0	-0.133	-0.082	71.739	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	137	ALA	0	-0.017	-0.013	72.995	0.000	0.000	0.000	0.000	0.000	0.000
57	A	138	LEU	0	-0.007	-0.011	68.816	0.001	0.001	0.000	0.000	0.000	0.000
58	A	139	PRO	0	-0.003	0.010	68.158	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	140	GLU	-1	-0.905	-0.965	68.504	0.014	0.014	0.000	0.000	0.000	0.000
60	A	141	MET	0	-0.065	-0.008	64.641	0.001	0.001	0.000	0.000	0.000	0.000
61	A	142	GLU	-1	-0.857	-0.917	63.845	0.012	0.012	0.000	0.000	0.000	0.000
62	A	143	ILE	0	0.020	0.008	57.270	0.001	0.001	0.000	0.000	0.000	0.000
63	A	144	HIS	0	-0.069	-0.050	60.229	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	145	LEU	0	0.033	0.011	54.174	0.002	0.002	0.000	0.000	0.000	0.000
65	A	146	GLN	0	-0.017	-0.017	57.484	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	147	THR	0	0.007	0.012	54.626	0.001	0.001	0.000	0.000	0.000	0.000
67	A	148	ASN	0	-0.039	-0.021	56.018	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	149	ALA	0	0.077	0.027	55.379	0.001	0.001	0.000	0.000	0.000	0.000
69	A	150	GLU	-1	-0.940	-0.962	55.638	0.010	0.010	0.000	0.000	0.000	0.000
70	A	151	LYS	1	0.857	0.922	55.960	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	152	GLY	0	0.026	0.035	52.135	0.002	0.002	0.000	0.000	0.000	0.000
72	A	153	THR	0	-0.023	-0.020	51.441	0.001	0.001	0.000	0.000	0.000	0.000
73	A	154	ILE	0	0.000	-0.001	50.449	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	155	THR	0	-0.057	-0.027	53.103	0.003	0.003	0.000	0.000	0.000	0.000
75	A	156	ILE	0	0.012	0.013	52.670	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	157	GLN	0	-0.030	-0.030	55.778	0.002	0.002	0.000	0.000	0.000	0.000
77	A	158	ASP	-1	-0.758	-0.877	57.399	0.024	0.024	0.000	0.000	0.000	0.000
78	A	159	THR	0	-0.068	-0.061	60.149	0.001	0.001	0.000	0.000	0.000	0.000
79	A	160	GLY	0	0.038	0.010	60.814	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	161	ILE	0	-0.064	-0.035	58.771	0.000	0.000	0.000	0.000	0.000	0.000
81	A	162	GLY	0	0.015	0.011	58.818	0.000	0.000	0.000	0.000	0.000	0.000
82	A	163	MET	0	-0.032	-0.001	53.148	0.002	0.002	0.000	0.000	0.000	0.000
83	A	164	THR	0	0.009	-0.002	57.369	0.000	0.000	0.000	0.000	0.000	0.000
84	A	165	GLN	0	0.013	0.014	56.179	0.002	0.002	0.000	0.000	0.000	0.000
85	A	166	GLU	-1	-0.876	-0.960	54.354	0.044	0.044	0.000	0.000	0.000	0.000
86	A	167	GLU	-1	-0.893	-0.942	52.643	0.042	0.042	0.000	0.000	0.000	0.000
87	A	168	LEU	0	0.002	0.002	51.559	0.002	0.002	0.000	0.000	0.000	0.000
88	A	169	VAL	0	0.011	0.003	49.676	0.002	0.002	0.000	0.000	0.000	0.000
89	A	170	SER	0	-0.067	-0.030	48.201	0.004	0.004	0.000	0.000	0.000	0.000
90	A	171	ASN	0	0.020	0.017	46.876	0.001	0.001	0.000	0.000	0.000	0.000
91	A	172	LEU	0	0.036	0.011	46.110	0.002	0.002	0.000	0.000	0.000	0.000
92	A	173	GLY	0	0.007	0.011	44.819	0.003	0.003	0.000	0.000	0.000	0.000
93	A	174	THR	0	-0.082	-0.058	42.181	0.007	0.007	0.000	0.000	0.000	0.000
94	A	175	ILE	0	-0.029	0.008	41.156	0.005	0.005	0.000	0.000	0.000	0.000
95	A	176	ALA	0	0.026	0.023	40.448	0.003	0.003	0.000	0.000	0.000	0.000
96	A	177	ARG	1	0.923	0.968	38.102	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	178	SER	0	-0.076	-0.056	36.912	0.008	0.008	0.000	0.000	0.000	0.000
98	A	179	GLY	0	0.059	0.028	35.232	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	180	SER	0	0.011	-0.013	30.141	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	181	LYS	1	0.932	0.969	32.649	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	182	ALA	0	0.046	0.032	35.044	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	183	PHE	0	-0.003	-0.012	32.252	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	184	LEU	0	-0.056	-0.026	30.067	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	185	ASP	-1	-0.938	-0.983	33.041	0.039	0.039	0.000	0.000	0.000	0.000
105	A	186	ALA	0	0.002	0.006	36.081	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	187	LEU	0	-0.073	-0.029	30.065	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	188	GLN	0	-0.067	-0.012	31.134	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	197	ILE	0	-0.040	-0.044	42.250	0.001	0.001	0.000	0.000	0.000	0.000
109	A	198	ILE	0	0.004	0.016	46.535	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	199	GLY	0	0.043	0.014	49.977	0.001	0.001	0.000	0.000	0.000	0.000
111	A	200	GLN	0	-0.041	-0.018	51.700	0.000	0.000	0.000	0.000	0.000	0.000
112	A	201	PHE	0	-0.001	-0.002	47.491	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	202	GLY	0	0.093	0.047	45.542	0.002	0.002	0.000	0.000	0.000	0.000
114	A	203	VAL	0	0.006	-0.022	39.669	0.001	0.001	0.000	0.000	0.000	0.000
115	A	204	GLY	0	0.117	0.068	41.219	0.002	0.002	0.000	0.000	0.000	0.000
116	A	205	PHE	0	0.046	0.026	42.623	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	206	TYR	0	-0.059	-0.018	36.577	0.001	0.001	0.000	0.000	0.000	0.000
118	A	207	SER	0	-0.022	-0.020	40.908	0.000	0.000	0.000	0.000	0.000	0.000
119	A	208	ALA	0	0.029	0.003	41.871	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	209	PHE	0	0.006	-0.014	41.084	0.000	0.000	0.000	0.000	0.000	0.000
121	A	210	MET	0	-0.064	-0.013	35.452	0.004	0.004	0.000	0.000	0.000	0.000
122	A	211	VAL	0	0.014	0.002	40.094	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	212	ALA	0	-0.024	0.000	42.966	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	213	ASP	-1	-0.945	-0.971	43.411	0.043	0.043	0.000	0.000	0.000	0.000
125	A	214	ARG	1	0.862	0.924	45.204	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	215	VAL	0	-0.025	-0.018	46.112	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	216	GLU	-1	-0.822	-0.886	48.946	0.035	0.035	0.000	0.000	0.000	0.000
128	A	217	VAL	0	0.000	-0.005	50.635	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	218	TYR	0	-0.049	-0.033	53.559	0.001	0.001	0.000	0.000	0.000	0.000
130	A	219	SER	0	0.026	-0.001	56.588	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	220	ARG	1	0.815	0.891	58.614	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	221	SER	0	0.034	0.026	60.882	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	222	ALA	0	0.044	0.002	62.066	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	223	ALA	0	-0.071	-0.024	64.489	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	224	PRO	0	0.035	0.003	66.375	0.000	0.000	0.000	0.000	0.000	0.000
136	A	225	GLY	0	-0.001	0.007	69.090	0.001	0.001	0.000	0.000	0.000	0.000
137	A	226	SER	0	-0.017	0.005	64.122	0.001	0.001	0.000	0.000	0.000	0.000
138	A	227	LEU	0	0.005	0.014	64.023	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	228	GLY	0	-0.017	-0.007	62.128	0.000	0.000	0.000	0.000	0.000	0.000
140	A	229	TYR	0	0.034	0.015	57.597	0.000	0.000	0.000	0.000	0.000	0.000
141	A	230	GLN	0	0.008	-0.012	54.864	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	231	TRP	0	0.025	0.011	45.826	0.001	0.001	0.000	0.000	0.000	0.000
143	A	232	LEU	0	-0.017	-0.008	50.175	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	233	SER	0	-0.007	-0.004	44.277	0.004	0.004	0.000	0.000	0.000	0.000
145	A	234	ASP	-1	-0.811	-0.898	46.686	0.053	0.053	0.000	0.000	0.000	0.000
146	A	235	GLY	0	0.022	0.023	43.010	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	236	SER	0	-0.057	-0.043	41.913	0.006	0.006	0.000	0.000	0.000	0.000
148	A	237	GLY	0	-0.044	-0.035	41.041	0.002	0.002	0.000	0.000	0.000	0.000
149	A	238	VAL	0	-0.050	-0.028	41.745	0.003	0.003	0.000	0.000	0.000	0.000
150	A	239	PHE	0	-0.020	-0.006	42.185	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	240	GLU	-1	-0.933	-0.958	47.564	0.051	0.051	0.000	0.000	0.000	0.000
152	A	241	ILE	0	-0.026	-0.021	51.355	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	242	ALA	0	0.011	0.005	54.204	0.000	0.000	0.000	0.000	0.000	0.000
154	A	243	GLU	-1	-0.925	-0.961	57.864	0.031	0.031	0.000	0.000	0.000	0.000
155	A	244	ALA	0	-0.005	-0.011	60.161	0.000	0.000	0.000	0.000	0.000	0.000
156	A	245	SER	0	0.016	0.007	62.186	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	246	GLY	0	-0.024	-0.022	65.176	0.000	0.000	0.000	0.000	0.000	0.000
158	A	247	VAL	0	0.024	0.026	61.027	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	248	ARG	1	0.932	0.987	63.876	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	249	THR	0	0.000	-0.005	63.245	0.001	0.001	0.000	0.000	0.000	0.000
161	A	250	GLY	0	0.033	0.039	60.916	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	251	THR	0	0.016	0.000	54.798	0.002	0.002	0.000	0.000	0.000	0.000
163	A	252	LYS	1	0.910	0.967	57.409	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	253	ILE	0	0.007	0.012	50.687	0.002	0.002	0.000	0.000	0.000	0.000
165	A	254	ILE	0	-0.047	-0.028	53.533	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	255	ILE	0	0.022	0.015	47.670	0.003	0.003	0.000	0.000	0.000	0.000
167	A	256	HIS	0	-0.004	-0.009	49.507	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	257	LEU	0	-0.026	-0.013	47.064	0.003	0.003	0.000	0.000	0.000	0.000
169	A	258	LYS	1	0.981	0.996	39.743	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	259	SER	0	-0.017	-0.024	42.492	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	260	ASP	-1	-0.906	-0.953	39.503	0.024	0.024	0.000	0.000	0.000	0.000
172	A	261	CYS	0	-0.015	0.017	42.406	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	262	LYS	1	0.987	0.990	45.091	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	263	GLU	-1	-0.871	-0.925	44.935	0.009	0.009	0.000	0.000	0.000	0.000
175	A	264	PHE	0	-0.015	-0.019	44.576	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	265	SER	0	-0.038	-0.024	50.072	0.001	0.001	0.000	0.000	0.000	0.000
177	A	266	SER	0	0.002	-0.004	52.804	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	267	GLU	-1	-0.842	-0.927	54.338	0.005	0.005	0.000	0.000	0.000	0.000
179	A	268	ALA	0	-0.043	-0.032	55.463	0.000	0.000	0.000	0.000	0.000	0.000
180	A	269	ARG	1	0.914	0.971	45.410	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	270	VAL	0	0.036	0.015	51.466	0.000	0.000	0.000	0.000	0.000	0.000
182	A	271	ARG	1	0.967	0.989	53.018	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	272	ASP	-1	-0.898	-0.941	52.147	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	273	VAL	0	-0.010	-0.001	48.812	0.000	0.000	0.000	0.000	0.000	0.000
185	A	274	VAL	0	0.009	-0.008	51.384	0.001	0.001	0.000	0.000	0.000	0.000
186	A	275	THR	0	-0.038	-0.022	54.253	0.000	0.000	0.000	0.000	0.000	0.000
187	A	276	LYS	1	0.926	0.961	51.969	0.004	0.004	0.000	0.000	0.000	0.000
188	A	277	TYR	0	0.073	0.023	49.890	0.000	0.000	0.000	0.000	0.000	0.000
189	A	278	SER	0	-0.003	0.012	52.970	0.001	0.001	0.000	0.000	0.000	0.000
190	A	279	ASN	0	-0.053	-0.036	55.650	0.000	0.000	0.000	0.000	0.000	0.000
191	A	280	PHE	0	-0.066	-0.021	52.165	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	281	VAL	0	-0.015	0.009	55.384	0.002	0.002	0.000	0.000	0.000	0.000
193	A	282	SER	0	-0.003	0.004	57.465	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	283	PHE	0	-0.023	-0.010	60.243	0.000	0.000	0.000	0.000	0.000	0.000
195	A	284	PRO	0	-0.023	-0.008	61.521	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	285	LEU	0	0.031	0.026	56.657	0.001	0.001	0.000	0.000	0.000	0.000
197	A	286	TYR	0	-0.021	-0.024	61.231	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	287	LEU	0	0.006	-0.003	57.067	0.001	0.001	0.000	0.000	0.000	0.000
199	A	288	ASN	0	-0.030	-0.031	59.054	0.000	0.000	0.000	0.000	0.000	0.000
200	A	289	GLY	0	-0.003	0.006	62.416	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	290	ARG	1	0.925	0.958	63.567	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	291	ARG	1	0.918	0.970	63.238	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	292	MET	0	-0.060	-0.019	58.358	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	293	ASN	0	0.025	0.023	59.855	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	294	THR	0	0.023	0.005	61.820	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:82:GLN)