FMO DATABASE

FMODB ID: 85MQY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2208735.577273
FMO2-HF: Nuclear repulsion	2129749.665373
FMO2-HF: Total energy	-78985.9119
FMO2-MP2: Total energy	-79217.581315

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.
-3.758	-0.058	0.218	-1.903	-2.014	-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 : 0.006 / q_NPA : 0.002

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	-0.027	-0.042	2.889	-1.566	2.114	0.219	-1.901	-1.997	-0.004
4	A	85	THR	0	-0.013	-0.014	5.133	-0.582	-0.562	-0.001	-0.002	-0.017	0.000
5	A	86	SER	0	0.096	0.037	8.327	0.024	0.024	0.000	0.000	0.000	0.000
6	A	87	LYS	1	0.970	0.980	11.608	-0.546	-0.546	0.000	0.000	0.000	0.000
7	A	88	HIS	0	0.001	-0.020	7.561	-0.387	-0.387	0.000	0.000	0.000	0.000
8	A	89	GLU	-1	-0.777	-0.849	8.665	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	90	PHE	0	-0.009	0.006	11.968	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	91	GLN	0	-0.031	-0.016	14.257	0.012	0.012	0.000	0.000	0.000	0.000
11	A	92	ALA	0	0.005	0.009	12.718	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	93	GLU	-1	-0.767	-0.882	14.861	-0.115	-0.115	0.000	0.000	0.000	0.000
13	A	94	THR	0	-0.038	-0.027	17.091	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	95	LYS	1	0.913	0.959	15.641	-0.578	-0.578	0.000	0.000	0.000	0.000
15	A	96	LYS	1	0.807	0.893	16.023	0.032	0.032	0.000	0.000	0.000	0.000
16	A	97	LEU	0	0.007	0.005	20.192	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	98	LEU	0	-0.011	0.006	22.963	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	99	ASP	-1	-0.801	-0.891	24.797	0.114	0.114	0.000	0.000	0.000	0.000
19	A	100	ILE	0	-0.036	-0.022	24.599	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	101	VAL	0	0.034	0.018	27.498	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	102	ALA	0	0.000	0.001	28.819	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	103	ARG	1	0.826	0.890	27.836	-0.098	-0.098	0.000	0.000	0.000	0.000
23	A	104	SER	0	-0.013	0.005	32.263	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	105	LEU	0	0.053	0.028	32.288	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	106	TYR	0	-0.101	-0.070	34.682	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	107	SER	0	-0.090	-0.054	36.481	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	108	GLU	-1	-0.863	-0.929	36.983	0.031	0.031	0.000	0.000	0.000	0.000
28	A	109	LYS	1	0.861	0.936	39.419	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	110	GLU	-1	-0.775	-0.877	40.986	0.031	0.031	0.000	0.000	0.000	0.000
30	A	111	VAL	0	-0.035	-0.018	41.002	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	112	PHE	0	0.036	0.020	44.032	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	113	ILE	0	-0.017	-0.005	45.412	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	114	ARG	1	0.867	0.912	44.169	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	115	GLU	-1	-0.871	-0.915	45.192	0.037	0.037	0.000	0.000	0.000	0.000
35	A	116	LEU	0	0.008	0.000	47.249	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	117	ILE	0	-0.026	-0.008	50.202	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	118	SER	0	0.013	0.005	49.891	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	119	ASN	0	-0.044	-0.046	48.105	0.001	0.001	0.000	0.000	0.000	0.000
39	A	120	ALA	0	0.000	0.011	52.120	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	121	SER	0	0.033	-0.001	55.359	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	122	ASP	-1	-0.833	-0.900	53.177	0.023	0.023	0.000	0.000	0.000	0.000
42	A	123	ALA	0	0.013	0.011	55.718	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	124	LEU	0	-0.018	-0.009	57.412	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	125	GLU	-1	-0.777	-0.848	58.596	0.014	0.014	0.000	0.000	0.000	0.000
45	A	126	LYS	1	0.806	0.897	53.968	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	127	LEU	0	-0.039	-0.013	60.085	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	128	ARG	1	0.861	0.885	63.223	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	129	HIS	0	0.014	0.011	62.508	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	130	LYS	1	0.946	0.989	64.119	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	131	LEU	0	-0.027	-0.013	65.688	0.000	0.000	0.000	0.000	0.000	0.000
51	A	132	VAL	0	0.002	-0.006	67.970	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	133	SER	0	-0.080	-0.050	66.650	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	134	ASP	-1	-0.919	-0.937	69.338	0.015	0.015	0.000	0.000	0.000	0.000
54	A	135	GLY	0	-0.024	0.007	71.662	0.000	0.000	0.000	0.000	0.000	0.000
55	A	136	GLN	0	-0.123	-0.078	71.558	0.000	0.000	0.000	0.000	0.000	0.000
56	A	137	ALA	0	-0.019	-0.016	72.535	0.000	0.000	0.000	0.000	0.000	0.000
57	A	138	LEU	0	0.001	-0.003	68.253	0.001	0.001	0.000	0.000	0.000	0.000
58	A	139	PRO	0	-0.002	0.009	67.845	0.000	0.000	0.000	0.000	0.000	0.000
59	A	140	GLU	-1	-0.811	-0.903	68.351	0.020	0.020	0.000	0.000	0.000	0.000
60	A	141	MET	0	-0.048	0.000	63.893	0.001	0.001	0.000	0.000	0.000	0.000
61	A	142	GLU	-1	-0.808	-0.875	63.569	0.018	0.018	0.000	0.000	0.000	0.000
62	A	143	ILE	0	0.019	0.011	56.964	0.001	0.001	0.000	0.000	0.000	0.000
63	A	144	HIS	0	-0.067	-0.051	59.849	0.000	0.000	0.000	0.000	0.000	0.000
64	A	145	LEU	0	0.042	0.017	53.866	0.002	0.002	0.000	0.000	0.000	0.000
65	A	146	GLN	0	-0.018	-0.017	57.077	0.000	0.000	0.000	0.000	0.000	0.000
66	A	147	THR	0	-0.003	0.009	54.193	0.002	0.002	0.000	0.000	0.000	0.000
67	A	148	ASN	0	-0.045	-0.038	55.593	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	149	ALA	0	0.079	0.034	54.941	0.002	0.002	0.000	0.000	0.000	0.000
69	A	150	GLU	-1	-0.939	-0.962	55.203	0.038	0.038	0.000	0.000	0.000	0.000
70	A	151	LYS	1	0.884	0.939	55.592	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	152	GLY	0	0.005	0.024	51.722	0.003	0.003	0.000	0.000	0.000	0.000
72	A	153	THR	0	-0.010	-0.012	51.038	0.002	0.002	0.000	0.000	0.000	0.000
73	A	154	ILE	0	-0.025	-0.017	50.108	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	155	THR	0	-0.046	-0.018	52.719	0.002	0.002	0.000	0.000	0.000	0.000
75	A	156	ILE	0	-0.003	0.003	52.188	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	157	GLN	0	-0.013	-0.014	55.404	0.002	0.002	0.000	0.000	0.000	0.000
77	A	158	ASP	-1	-0.755	-0.869	57.005	0.029	0.029	0.000	0.000	0.000	0.000
78	A	159	THR	0	-0.063	-0.057	59.804	0.001	0.001	0.000	0.000	0.000	0.000
79	A	160	GLY	0	0.041	0.010	60.499	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	161	ILE	0	-0.064	-0.033	58.488	0.000	0.000	0.000	0.000	0.000	0.000
81	A	162	GLY	0	0.021	0.014	58.532	0.000	0.000	0.000	0.000	0.000	0.000
82	A	163	MET	0	-0.054	-0.010	53.274	0.001	0.001	0.000	0.000	0.000	0.000
83	A	164	THR	0	-0.043	-0.054	57.116	0.000	0.000	0.000	0.000	0.000	0.000
84	A	165	GLN	0	0.026	0.019	56.087	0.003	0.003	0.000	0.000	0.000	0.000
85	A	166	GLU	-1	-0.828	-0.919	54.178	0.041	0.041	0.000	0.000	0.000	0.000
86	A	167	GLU	-1	-0.857	-0.901	52.448	0.038	0.038	0.000	0.000	0.000	0.000
87	A	168	LEU	0	-0.009	0.003	51.332	0.002	0.002	0.000	0.000	0.000	0.000
88	A	169	VAL	0	0.012	-0.001	49.620	0.003	0.003	0.000	0.000	0.000	0.000
89	A	170	SER	0	-0.069	-0.047	48.010	0.003	0.003	0.000	0.000	0.000	0.000
90	A	171	ASN	0	0.004	0.007	46.667	0.002	0.002	0.000	0.000	0.000	0.000
91	A	172	LEU	0	0.031	0.012	45.866	0.003	0.003	0.000	0.000	0.000	0.000
92	A	173	GLY	0	0.016	0.014	44.591	0.004	0.004	0.000	0.000	0.000	0.000
93	A	174	THR	0	-0.090	-0.072	42.029	0.007	0.007	0.000	0.000	0.000	0.000
94	A	175	ILE	0	-0.028	0.008	40.924	0.006	0.006	0.000	0.000	0.000	0.000
95	A	176	ALA	0	0.019	0.021	40.177	0.005	0.005	0.000	0.000	0.000	0.000
96	A	177	ARG	1	0.920	0.970	37.880	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	178	SER	0	-0.076	-0.055	36.675	0.005	0.005	0.000	0.000	0.000	0.000
98	A	179	GLY	0	0.063	0.036	34.937	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	180	SER	0	0.014	-0.010	30.101	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	181	LYS	1	0.922	0.964	32.363	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	182	ALA	0	0.046	0.029	34.743	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	183	PHE	0	-0.002	-0.008	31.707	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	184	LEU	0	-0.058	-0.026	29.621	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	185	ASP	-1	-0.940	-0.984	32.630	0.035	0.035	0.000	0.000	0.000	0.000
105	A	186	ALA	0	-0.011	0.002	35.873	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	187	LEU	0	-0.061	-0.025	29.946	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	188	GLN	0	-0.059	-0.009	30.509	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	197	ILE	0	-0.014	-0.017	41.823	0.002	0.002	0.000	0.000	0.000	0.000
109	A	198	ILE	0	-0.019	-0.011	46.183	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	199	GLY	0	0.049	0.017	49.745	0.003	0.003	0.000	0.000	0.000	0.000
111	A	200	GLN	0	-0.038	-0.013	51.399	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	201	PHE	0	0.006	0.001	47.272	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	202	GLY	0	0.109	0.061	45.168	0.001	0.001	0.000	0.000	0.000	0.000
114	A	203	VAL	0	0.007	-0.021	39.168	0.003	0.003	0.000	0.000	0.000	0.000
115	A	204	GLY	0	0.106	0.063	40.905	0.005	0.005	0.000	0.000	0.000	0.000
116	A	205	PHE	0	0.041	0.027	42.290	0.001	0.001	0.000	0.000	0.000	0.000
117	A	206	TYR	0	-0.048	-0.019	36.165	0.004	0.004	0.000	0.000	0.000	0.000
118	A	207	SER	0	-0.024	-0.026	40.531	0.003	0.003	0.000	0.000	0.000	0.000
119	A	208	ALA	0	0.026	0.001	41.500	0.001	0.001	0.000	0.000	0.000	0.000
120	A	209	PHE	0	0.007	-0.015	40.783	0.001	0.001	0.000	0.000	0.000	0.000
121	A	210	MET	0	-0.055	-0.008	35.142	0.006	0.006	0.000	0.000	0.000	0.000
122	A	211	VAL	0	0.006	0.006	39.717	0.002	0.002	0.000	0.000	0.000	0.000
123	A	212	ALA	0	-0.009	0.009	42.569	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	213	ASP	-1	-0.885	-0.944	43.054	0.086	0.086	0.000	0.000	0.000	0.000
125	A	214	ARG	1	0.844	0.928	44.848	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	215	VAL	0	-0.026	-0.016	45.794	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	216	GLU	-1	-0.778	-0.845	48.619	0.052	0.052	0.000	0.000	0.000	0.000
128	A	217	VAL	0	-0.007	-0.010	50.324	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	218	TYR	0	-0.061	-0.052	53.255	0.000	0.000	0.000	0.000	0.000	0.000
130	A	219	SER	0	0.031	0.004	56.316	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	220	ARG	1	0.822	0.903	58.331	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	221	SER	0	0.032	0.025	60.640	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	222	ALA	0	0.042	-0.002	61.811	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	223	ALA	0	-0.071	-0.016	64.239	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	224	PRO	0	0.056	0.023	66.137	0.001	0.001	0.000	0.000	0.000	0.000
136	A	225	GLY	0	-0.006	0.001	68.866	0.000	0.000	0.000	0.000	0.000	0.000
137	A	226	SER	0	-0.017	-0.007	63.841	0.001	0.001	0.000	0.000	0.000	0.000
138	A	227	LEU	0	-0.005	0.009	63.921	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	228	GLY	0	-0.011	-0.005	61.865	0.000	0.000	0.000	0.000	0.000	0.000
140	A	229	TYR	0	0.026	0.013	57.445	0.000	0.000	0.000	0.000	0.000	0.000
141	A	230	GLN	0	0.002	-0.013	54.603	0.001	0.001	0.000	0.000	0.000	0.000
142	A	231	TRP	0	0.028	0.014	45.430	0.001	0.001	0.000	0.000	0.000	0.000
143	A	232	LEU	0	-0.022	-0.009	50.120	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	233	SER	0	-0.001	-0.002	44.514	0.004	0.004	0.000	0.000	0.000	0.000
145	A	234	ASP	-1	-0.805	-0.904	46.376	0.077	0.077	0.000	0.000	0.000	0.000
146	A	235	GLY	0	0.016	0.023	42.711	0.001	0.001	0.000	0.000	0.000	0.000
147	A	236	SER	0	-0.054	-0.037	41.628	0.008	0.008	0.000	0.000	0.000	0.000
148	A	237	GLY	0	-0.039	-0.032	40.810	0.001	0.001	0.000	0.000	0.000	0.000
149	A	238	VAL	0	-0.058	-0.032	41.521	0.000	0.000	0.000	0.000	0.000	0.000
150	A	239	PHE	0	-0.023	-0.009	41.888	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	240	GLU	-1	-0.930	-0.954	47.335	0.063	0.063	0.000	0.000	0.000	0.000
152	A	241	ILE	0	-0.041	-0.029	51.129	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	242	ALA	0	0.021	0.012	53.980	0.000	0.000	0.000	0.000	0.000	0.000
154	A	243	GLU	-1	-0.916	-0.962	57.636	0.035	0.035	0.000	0.000	0.000	0.000
155	A	244	ALA	0	-0.014	-0.015	59.861	0.001	0.001	0.000	0.000	0.000	0.000
156	A	245	SER	0	0.013	0.009	61.921	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	246	GLY	0	-0.017	-0.019	64.887	0.000	0.000	0.000	0.000	0.000	0.000
158	A	247	VAL	0	0.021	0.022	60.689	0.000	0.000	0.000	0.000	0.000	0.000
159	A	248	ARG	1	0.821	0.909	63.578	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	249	THR	0	-0.005	-0.007	62.941	0.001	0.001	0.000	0.000	0.000	0.000
161	A	250	GLY	0	0.035	0.040	60.613	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	251	THR	0	0.007	-0.019	54.524	0.002	0.002	0.000	0.000	0.000	0.000
163	A	252	LYS	1	0.904	0.967	57.083	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	253	ILE	0	0.014	0.010	50.363	0.002	0.002	0.000	0.000	0.000	0.000
165	A	254	ILE	0	-0.041	-0.025	53.213	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	255	ILE	0	0.028	0.019	47.362	0.003	0.003	0.000	0.000	0.000	0.000
167	A	256	HIS	0	-0.025	-0.030	49.124	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	257	LEU	0	-0.029	-0.010	46.666	0.003	0.003	0.000	0.000	0.000	0.000
169	A	258	LYS	1	0.922	0.950	39.491	-0.088	-0.088	0.000	0.000	0.000	0.000
170	A	259	SER	0	-0.018	-0.021	41.834	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	260	ASP	-1	-0.849	-0.902	39.562	0.076	0.076	0.000	0.000	0.000	0.000
172	A	261	CYS	0	-0.047	-0.001	41.955	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	262	LYS	1	0.976	0.986	44.651	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	263	GLU	-1	-0.793	-0.877	44.538	0.049	0.049	0.000	0.000	0.000	0.000
175	A	264	PHE	0	-0.015	-0.021	44.181	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	265	SER	0	-0.038	-0.028	49.628	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	266	SER	0	0.006	-0.003	52.347	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	267	GLU	-1	-0.763	-0.861	54.028	0.023	0.023	0.000	0.000	0.000	0.000
179	A	268	ALA	0	-0.028	-0.024	55.381	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	269	ARG	1	0.882	0.944	45.419	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	270	VAL	0	0.028	0.009	51.253	0.000	0.000	0.000	0.000	0.000	0.000
182	A	271	ARG	1	0.878	0.930	52.858	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	272	ASP	-1	-0.891	-0.920	52.377	0.020	0.020	0.000	0.000	0.000	0.000
184	A	273	VAL	0	-0.024	-0.013	48.950	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	274	VAL	0	0.012	-0.008	51.475	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	275	THR	0	-0.044	-0.033	54.262	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	276	LYS	1	0.941	0.967	52.077	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	277	TYR	0	0.063	0.025	49.696	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	278	SER	0	-0.005	0.003	53.101	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	279	ASN	0	-0.076	-0.049	55.869	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	280	PHE	0	-0.062	-0.021	52.495	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	281	VAL	0	-0.017	0.008	55.278	0.001	0.001	0.000	0.000	0.000	0.000
193	A	282	SER	0	-0.005	0.004	57.376	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	283	PHE	0	0.002	-0.005	60.108	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	284	PRO	0	-0.024	-0.008	61.442	0.000	0.000	0.000	0.000	0.000	0.000
196	A	285	LEU	0	0.024	0.021	56.454	0.001	0.001	0.000	0.000	0.000	0.000
197	A	286	TYR	0	-0.054	-0.067	61.097	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	287	LEU	0	0.005	0.000	56.684	0.002	0.002	0.000	0.000	0.000	0.000
199	A	288	ASN	0	-0.041	-0.042	58.737	0.000	0.000	0.000	0.000	0.000	0.000
200	A	289	GLY	0	0.003	0.008	62.005	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	290	ARG	1	0.921	0.961	63.323	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	291	ARG	1	0.887	0.956	63.095	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	292	MET	0	-0.049	-0.016	58.497	0.000	0.000	0.000	0.000	0.000	0.000
204	A	293	ASN	0	0.027	0.025	59.913	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	294	THR	0	0.031	0.009	61.968	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:GLN)