FMO DATABASE

FMODB ID: N9QLQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2211619.90512
FMO2-HF: Nuclear repulsion	2132633.601235
FMO2-HF: Total energy	-78986.303886
FMO2-MP2: Total energy	-79217.921711

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.
-3.239	0.337	0.318	-1.946	-1.948	-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 : 0.010 / q_NPA : 0.004

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	-0.048	-0.051	2.847	-1.874	1.695	0.319	-1.945	-1.943	-0.004
4	A	85	THR	0	0.000	-0.019	5.143	-0.676	-0.669	-0.001	-0.001	-0.005	0.000
5	A	86	SER	0	0.072	0.026	8.636	0.094	0.094	0.000	0.000	0.000	0.000
6	A	87	LYS	1	0.974	0.984	11.844	-0.422	-0.422	0.000	0.000	0.000	0.000
7	A	88	HIS	0	0.011	0.003	7.925	-0.327	-0.327	0.000	0.000	0.000	0.000
8	A	89	GLU	-1	-0.774	-0.848	8.551	0.628	0.628	0.000	0.000	0.000	0.000
9	A	90	PHE	0	0.009	0.011	11.993	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	91	GLN	0	-0.017	0.009	14.133	0.018	0.018	0.000	0.000	0.000	0.000
11	A	92	ALA	0	0.034	0.039	12.651	0.037	0.037	0.000	0.000	0.000	0.000
12	A	93	GLU	-1	-0.782	-0.890	14.808	0.099	0.099	0.000	0.000	0.000	0.000
13	A	94	THR	0	-0.034	-0.040	17.232	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	95	LYS	1	0.846	0.910	15.798	-0.634	-0.634	0.000	0.000	0.000	0.000
15	A	96	LYS	1	0.810	0.884	16.189	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	97	LEU	0	0.028	0.022	20.082	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	98	LEU	0	-0.010	0.007	22.897	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	99	ASP	-1	-0.806	-0.893	24.333	0.183	0.183	0.000	0.000	0.000	0.000
19	A	100	ILE	0	-0.031	-0.006	24.890	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	101	VAL	0	0.022	0.003	27.467	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	102	ALA	0	0.002	0.001	28.690	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	103	ARG	1	0.805	0.877	27.728	-0.172	-0.172	0.000	0.000	0.000	0.000
23	A	104	SER	0	-0.040	-0.018	32.211	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	105	LEU	0	0.085	0.034	32.204	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	106	TYR	0	-0.105	-0.071	34.616	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	107	SER	0	-0.077	-0.052	36.346	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	108	GLU	-1	-0.873	-0.918	36.573	0.065	0.065	0.000	0.000	0.000	0.000
28	A	109	LYS	1	0.818	0.907	39.109	-0.093	-0.093	0.000	0.000	0.000	0.000
29	A	110	GLU	-1	-0.759	-0.864	40.631	0.052	0.052	0.000	0.000	0.000	0.000
30	A	111	VAL	0	-0.040	-0.019	40.641	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	112	PHE	0	0.045	0.024	43.903	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	113	ILE	0	-0.016	-0.006	45.382	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	114	ARG	1	0.847	0.903	43.985	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	115	GLU	-1	-0.851	-0.904	45.104	0.048	0.048	0.000	0.000	0.000	0.000
35	A	116	LEU	0	0.018	0.003	47.260	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	117	ILE	0	-0.020	-0.002	50.142	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	118	SER	0	0.023	0.014	49.300	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	119	ASN	0	-0.018	-0.032	48.035	0.000	0.000	0.000	0.000	0.000	0.000
39	A	120	ALA	0	-0.003	0.021	52.056	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	121	SER	0	0.038	0.004	55.263	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	122	ASP	-1	-0.812	-0.889	53.330	0.028	0.028	0.000	0.000	0.000	0.000
42	A	123	ALA	0	0.019	0.014	55.761	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	124	LEU	0	-0.021	-0.002	57.406	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	125	GLU	-1	-0.786	-0.856	58.356	0.019	0.019	0.000	0.000	0.000	0.000
45	A	126	LYS	1	0.816	0.888	53.910	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	127	LEU	0	-0.040	-0.008	60.145	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	128	ARG	1	0.874	0.893	63.221	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	129	HIS	0	0.001	0.003	62.502	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	130	LYS	1	0.920	0.979	64.009	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	131	LEU	0	-0.041	-0.020	65.591	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	132	VAL	0	0.011	-0.003	68.074	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	133	SER	0	-0.081	-0.054	66.561	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	134	ASP	-1	-0.909	-0.929	69.144	0.016	0.016	0.000	0.000	0.000	0.000
54	A	135	GLY	0	-0.030	-0.007	71.663	0.000	0.000	0.000	0.000	0.000	0.000
55	A	136	GLN	0	-0.110	-0.062	71.061	0.001	0.001	0.000	0.000	0.000	0.000
56	A	137	ALA	0	-0.008	-0.009	72.444	0.000	0.000	0.000	0.000	0.000	0.000
57	A	138	LEU	0	-0.007	-0.006	68.080	0.001	0.001	0.000	0.000	0.000	0.000
58	A	139	PRO	0	-0.003	0.007	67.639	0.000	0.000	0.000	0.000	0.000	0.000
59	A	140	GLU	-1	-0.796	-0.884	67.817	0.026	0.026	0.000	0.000	0.000	0.000
60	A	141	MET	0	-0.051	0.006	63.836	0.000	0.000	0.000	0.000	0.000	0.000
61	A	142	GLU	-1	-0.788	-0.865	63.240	0.025	0.025	0.000	0.000	0.000	0.000
62	A	143	ILE	0	0.012	0.007	56.733	0.001	0.001	0.000	0.000	0.000	0.000
63	A	144	HIS	0	-0.038	-0.043	59.654	0.001	0.001	0.000	0.000	0.000	0.000
64	A	145	LEU	0	0.029	0.006	53.660	0.002	0.002	0.000	0.000	0.000	0.000
65	A	146	GLN	0	-0.067	-0.041	56.765	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	147	THR	0	-0.009	0.005	54.067	0.002	0.002	0.000	0.000	0.000	0.000
67	A	148	ASN	0	-0.033	-0.033	55.362	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	149	ALA	0	0.089	0.044	54.314	0.002	0.002	0.000	0.000	0.000	0.000
69	A	150	GLU	-1	-0.930	-0.968	54.561	0.051	0.051	0.000	0.000	0.000	0.000
70	A	151	LYS	1	0.908	0.964	55.047	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	152	GLY	0	-0.040	-0.005	51.198	0.003	0.003	0.000	0.000	0.000	0.000
72	A	153	THR	0	-0.005	-0.006	50.493	0.002	0.002	0.000	0.000	0.000	0.000
73	A	154	ILE	0	-0.002	-0.003	49.688	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	155	THR	0	-0.057	-0.037	52.697	0.001	0.001	0.000	0.000	0.000	0.000
75	A	156	ILE	0	0.010	0.014	52.389	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	157	GLN	0	-0.020	-0.006	55.473	0.002	0.002	0.000	0.000	0.000	0.000
77	A	158	ASP	-1	-0.759	-0.874	57.097	0.036	0.036	0.000	0.000	0.000	0.000
78	A	159	THR	0	-0.070	-0.070	59.779	0.001	0.001	0.000	0.000	0.000	0.000
79	A	160	GLY	0	0.037	0.012	60.433	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	161	ILE	0	-0.062	-0.041	58.376	0.000	0.000	0.000	0.000	0.000	0.000
81	A	162	GLY	0	0.025	0.022	58.608	0.000	0.000	0.000	0.000	0.000	0.000
82	A	163	MET	0	-0.023	0.001	52.940	0.001	0.001	0.000	0.000	0.000	0.000
83	A	164	THR	0	-0.041	-0.049	57.181	0.000	0.000	0.000	0.000	0.000	0.000
84	A	165	GLN	0	0.026	0.016	56.060	0.003	0.003	0.000	0.000	0.000	0.000
85	A	166	GLU	-1	-0.807	-0.907	54.009	0.042	0.042	0.000	0.000	0.000	0.000
86	A	167	GLU	-1	-0.874	-0.913	52.332	0.040	0.040	0.000	0.000	0.000	0.000
87	A	168	LEU	0	-0.007	0.003	51.245	0.003	0.003	0.000	0.000	0.000	0.000
88	A	169	VAL	0	0.002	-0.005	49.312	0.003	0.003	0.000	0.000	0.000	0.000
89	A	170	SER	0	-0.077	-0.052	47.906	0.004	0.004	0.000	0.000	0.000	0.000
90	A	171	ASN	0	0.010	0.001	46.590	0.004	0.004	0.000	0.000	0.000	0.000
91	A	172	LEU	0	0.019	0.019	45.629	0.004	0.004	0.000	0.000	0.000	0.000
92	A	173	GLY	0	0.043	0.030	44.376	0.005	0.005	0.000	0.000	0.000	0.000
93	A	174	THR	0	-0.074	-0.063	41.905	0.007	0.007	0.000	0.000	0.000	0.000
94	A	175	ILE	0	-0.023	0.016	40.863	0.005	0.005	0.000	0.000	0.000	0.000
95	A	176	ALA	0	0.023	0.020	39.932	0.006	0.006	0.000	0.000	0.000	0.000
96	A	177	ARG	1	0.877	0.942	37.849	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	178	SER	0	-0.039	-0.042	36.550	0.002	0.002	0.000	0.000	0.000	0.000
98	A	179	GLY	0	0.060	0.040	35.374	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	180	SER	0	0.010	-0.014	30.479	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	181	LYS	1	0.879	0.939	32.370	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	182	ALA	0	0.029	0.024	34.648	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	183	PHE	0	-0.002	-0.010	31.414	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	184	LEU	0	-0.042	-0.015	29.747	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	185	ASP	-1	-0.929	-0.975	32.653	0.050	0.050	0.000	0.000	0.000	0.000
105	A	186	ALA	0	-0.011	-0.006	35.812	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	187	LEU	0	-0.049	-0.013	29.979	0.001	0.001	0.000	0.000	0.000	0.000
107	A	188	GLN	0	-0.072	-0.021	30.322	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	197	ILE	0	-0.026	-0.015	41.852	0.001	0.001	0.000	0.000	0.000	0.000
109	A	198	ILE	0	-0.002	-0.002	46.025	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	199	GLY	0	0.067	0.020	49.378	0.003	0.003	0.000	0.000	0.000	0.000
111	A	200	GLN	0	-0.040	-0.016	51.462	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	201	PHE	0	0.002	-0.002	47.413	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	202	GLY	0	0.088	0.050	45.182	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	203	VAL	0	-0.012	-0.028	39.301	0.003	0.003	0.000	0.000	0.000	0.000
115	A	204	GLY	0	0.103	0.062	40.804	0.006	0.006	0.000	0.000	0.000	0.000
116	A	205	PHE	0	0.036	0.025	42.095	0.003	0.003	0.000	0.000	0.000	0.000
117	A	206	TYR	0	-0.016	0.000	36.132	0.005	0.005	0.000	0.000	0.000	0.000
118	A	207	SER	0	-0.042	-0.038	40.226	0.004	0.004	0.000	0.000	0.000	0.000
119	A	208	ALA	0	0.029	0.008	41.189	0.001	0.001	0.000	0.000	0.000	0.000
120	A	209	PHE	0	-0.010	-0.019	40.660	0.001	0.001	0.000	0.000	0.000	0.000
121	A	210	MET	0	-0.052	-0.014	34.906	0.006	0.006	0.000	0.000	0.000	0.000
122	A	211	VAL	0	0.002	0.003	39.424	0.004	0.004	0.000	0.000	0.000	0.000
123	A	212	ALA	0	0.006	0.009	42.309	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	213	ASP	-1	-0.863	-0.916	42.573	0.106	0.106	0.000	0.000	0.000	0.000
125	A	214	ARG	1	0.850	0.929	44.400	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	215	VAL	0	-0.029	-0.016	45.538	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	216	GLU	-1	-0.772	-0.842	48.373	0.059	0.059	0.000	0.000	0.000	0.000
128	A	217	VAL	0	-0.014	-0.019	50.318	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	218	TYR	0	-0.029	-0.032	53.124	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	219	SER	0	-0.001	-0.021	56.398	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	220	ARG	1	0.824	0.896	58.402	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	221	SER	0	0.018	0.029	60.519	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	222	ALA	0	0.031	-0.001	61.709	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	223	ALA	0	-0.026	-0.004	64.439	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	224	PRO	0	0.037	0.007	66.234	0.001	0.001	0.000	0.000	0.000	0.000
136	A	225	GLY	0	-0.003	0.003	69.123	0.000	0.000	0.000	0.000	0.000	0.000
137	A	226	SER	0	-0.040	-0.014	63.910	0.001	0.001	0.000	0.000	0.000	0.000
138	A	227	LEU	0	0.017	0.018	64.136	0.000	0.000	0.000	0.000	0.000	0.000
139	A	228	GLY	0	-0.004	0.000	61.849	0.000	0.000	0.000	0.000	0.000	0.000
140	A	229	TYR	0	-0.036	-0.036	57.597	0.000	0.000	0.000	0.000	0.000	0.000
141	A	230	GLN	0	-0.004	-0.014	54.536	0.002	0.002	0.000	0.000	0.000	0.000
142	A	231	TRP	0	0.040	0.022	45.425	0.001	0.001	0.000	0.000	0.000	0.000
143	A	232	LEU	0	-0.031	-0.018	49.946	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	233	SER	0	0.009	0.011	44.440	0.003	0.003	0.000	0.000	0.000	0.000
145	A	234	ASP	-1	-0.808	-0.902	46.109	0.085	0.085	0.000	0.000	0.000	0.000
146	A	235	GLY	0	0.046	0.039	42.872	0.001	0.001	0.000	0.000	0.000	0.000
147	A	236	SER	0	-0.087	-0.059	41.534	0.008	0.008	0.000	0.000	0.000	0.000
148	A	237	GLY	0	-0.036	-0.026	40.477	0.001	0.001	0.000	0.000	0.000	0.000
149	A	238	VAL	0	-0.051	-0.027	41.111	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	239	PHE	0	-0.030	-0.021	41.671	0.000	0.000	0.000	0.000	0.000	0.000
151	A	240	GLU	-1	-0.934	-0.960	47.201	0.064	0.064	0.000	0.000	0.000	0.000
152	A	241	ILE	0	-0.047	-0.038	51.024	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	242	ALA	0	0.018	0.022	53.893	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	243	GLU	-1	-0.847	-0.918	57.560	0.036	0.036	0.000	0.000	0.000	0.000
155	A	244	ALA	0	-0.033	-0.020	59.975	0.001	0.001	0.000	0.000	0.000	0.000
156	A	245	SER	0	0.026	0.013	62.065	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	246	GLY	0	-0.015	-0.008	64.632	0.001	0.001	0.000	0.000	0.000	0.000
158	A	247	VAL	0	-0.022	-0.001	60.625	0.000	0.000	0.000	0.000	0.000	0.000
159	A	248	ARG	1	0.842	0.907	63.554	-0.031	-0.031	0.000	0.000	0.000	0.000
160	A	249	THR	0	-0.005	-0.007	63.215	0.001	0.001	0.000	0.000	0.000	0.000
161	A	250	GLY	0	0.037	0.037	60.998	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	251	THR	0	-0.018	-0.020	54.532	0.001	0.001	0.000	0.000	0.000	0.000
163	A	252	LYS	1	0.911	0.965	56.816	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	253	ILE	0	0.009	0.016	50.005	0.001	0.001	0.000	0.000	0.000	0.000
165	A	254	ILE	0	-0.040	-0.025	52.743	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	255	ILE	0	0.022	0.011	47.169	0.003	0.003	0.000	0.000	0.000	0.000
167	A	256	HIS	0	-0.016	-0.024	48.814	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	257	LEU	0	-0.022	-0.009	46.371	0.004	0.004	0.000	0.000	0.000	0.000
169	A	258	LYS	1	0.889	0.916	38.885	-0.108	-0.108	0.000	0.000	0.000	0.000
170	A	259	SER	0	-0.005	-0.016	41.772	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	260	ASP	-1	-0.815	-0.880	39.551	0.103	0.103	0.000	0.000	0.000	0.000
172	A	261	CYS	0	-0.048	0.013	41.653	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	262	LYS	1	0.956	0.982	44.300	-0.080	-0.080	0.000	0.000	0.000	0.000
174	A	263	GLU	-1	-0.807	-0.874	44.254	0.072	0.072	0.000	0.000	0.000	0.000
175	A	264	PHE	0	0.002	-0.014	44.070	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	265	SER	0	-0.027	-0.021	49.589	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	266	SER	0	0.001	-0.001	52.302	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	267	GLU	-1	-0.732	-0.844	53.875	0.036	0.036	0.000	0.000	0.000	0.000
179	A	268	ALA	0	-0.025	-0.020	55.139	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	269	ARG	1	0.873	0.934	45.165	-0.059	-0.059	0.000	0.000	0.000	0.000
181	A	270	VAL	0	0.038	0.020	50.957	0.001	0.001	0.000	0.000	0.000	0.000
182	A	271	ARG	1	0.871	0.923	52.741	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	272	ASP	-1	-0.868	-0.914	52.341	0.036	0.036	0.000	0.000	0.000	0.000
184	A	273	VAL	0	-0.016	-0.004	48.879	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	274	VAL	0	0.028	0.002	51.433	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	275	THR	0	-0.043	-0.021	54.293	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	276	LYS	1	0.925	0.960	51.898	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	277	TYR	0	0.028	0.002	49.431	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	278	SER	0	-0.017	-0.021	53.012	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	279	ASN	0	-0.074	-0.040	55.745	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	280	PHE	0	-0.063	-0.020	52.694	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	281	VAL	0	-0.006	0.006	54.770	0.001	0.001	0.000	0.000	0.000	0.000
193	A	282	SER	0	-0.007	0.001	57.133	0.000	0.000	0.000	0.000	0.000	0.000
194	A	283	PHE	0	-0.008	-0.003	59.885	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	284	PRO	0	-0.018	0.000	61.242	0.001	0.001	0.000	0.000	0.000	0.000
196	A	285	LEU	0	0.016	0.017	56.190	0.001	0.001	0.000	0.000	0.000	0.000
197	A	286	TYR	0	-0.043	-0.052	60.590	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	287	LEU	0	-0.004	0.001	56.520	0.002	0.002	0.000	0.000	0.000	0.000
199	A	288	ASN	0	-0.048	-0.048	58.787	0.000	0.000	0.000	0.000	0.000	0.000
200	A	289	GLY	0	0.027	0.020	61.946	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	290	ARG	1	0.865	0.930	62.646	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	291	ARG	1	0.878	0.936	62.889	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	292	MET	0	-0.066	-0.028	58.384	0.000	0.000	0.000	0.000	0.000	0.000
204	A	293	ASN	0	0.035	0.016	59.868	0.000	0.000	0.000	0.000	0.000	0.000
205	A	294	THR	0	0.032	0.021	61.849	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)