FMO DATABASE

FMODB ID: 6YQ3Z

Calculation Name: 5H5W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H5W

Chain ID: A

ChEMBL ID:

UniProt ID: P24216

Base Structure: X-ray

Registration Date: 2023-09-24

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1730462.703225
FMO2-HF: Nuclear repulsion	1658997.651955
FMO2-HF: Total energy	-71465.051269
FMO2-MP2: Total energy	-71673.563828

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:70:LEU)

Summations of interaction energy for fragment #1(A:70:LEU)

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.
1.301	4.259	0.451	-1.47	-1.939	0

Interaction energy analysis for fragmet #1(A:70:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.017

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	72	ALA	0	0.061	0.035	3.813	-0.370	1.307	-0.023	-0.772	-0.882	-0.001
4	A	73	THR	0	0.036	0.011	5.926	0.292	0.292	0.000	0.000	0.000	0.000
5	A	74	SER	0	0.013	0.008	9.066	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	75	THR	0	-0.067	-0.077	12.581	0.054	0.054	0.000	0.000	0.000	0.000
7	A	76	THR	0	-0.017	-0.004	15.285	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	77	SER	0	0.013	-0.001	19.032	0.024	0.024	0.000	0.000	0.000	0.000
9	A	78	SER	0	-0.021	-0.014	21.826	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	79	THR	0	-0.010	-0.007	24.964	0.000	0.000	0.000	0.000	0.000	0.000
11	A	80	THR	0	0.010	-0.002	24.992	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	81	ALA	0	0.018	0.019	26.429	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	82	PHE	0	0.040	0.029	21.309	0.006	0.006	0.000	0.000	0.000	0.000
14	A	83	SER	0	-0.007	0.000	19.609	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	84	ALA	0	0.038	0.005	15.618	0.017	0.017	0.000	0.000	0.000	0.000
16	A	85	THR	0	-0.029	0.029	12.537	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	86	THR	0	0.004	-0.005	8.737	0.014	0.014	0.000	0.000	0.000	0.000
18	A	87	ALA	0	-0.012	0.010	6.685	-0.182	-0.182	0.000	0.000	0.000	0.000
19	A	88	GLY	0	-0.020	-0.030	2.584	-0.750	-0.392	0.266	-0.298	-0.327	0.000
20	A	89	ASN	0	-0.038	-0.032	3.542	2.892	3.743	0.209	-0.397	-0.663	0.001
21	A	90	ALA	0	0.060	0.048	5.310	-0.572	-0.500	-0.001	-0.003	-0.067	0.000
22	A	91	ILE	0	-0.013	-0.003	8.517	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	92	ALA	0	0.015	0.007	11.460	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	93	GLY	0	-0.008	-0.014	12.983	0.013	0.013	0.000	0.000	0.000	0.000
25	A	94	LYS	1	0.882	0.948	16.718	-0.103	-0.103	0.000	0.000	0.000	0.000
26	A	95	TYR	0	-0.054	-0.041	14.007	0.011	0.011	0.000	0.000	0.000	0.000
27	A	96	THR	0	-0.018	-0.013	20.346	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	97	ILE	0	0.004	0.005	19.791	0.011	0.011	0.000	0.000	0.000	0.000
29	A	98	SER	0	-0.039	0.002	24.314	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	99	VAL	0	0.055	0.019	25.666	0.007	0.007	0.000	0.000	0.000	0.000
31	A	100	THR	0	-0.048	-0.046	28.237	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	101	HIS	0	0.003	0.005	30.405	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	102	LEU	0	0.034	0.039	28.053	0.004	0.004	0.000	0.000	0.000	0.000
34	A	103	ALA	0	0.019	-0.001	28.000	0.001	0.001	0.000	0.000	0.000	0.000
35	A	104	GLN	0	-0.083	-0.059	29.869	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	105	ALA	0	0.057	0.033	32.419	0.003	0.003	0.000	0.000	0.000	0.000
37	A	106	GLN	0	0.038	0.018	33.842	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	107	THR	0	-0.002	-0.036	37.409	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	108	LEU	0	-0.040	-0.013	40.086	0.001	0.001	0.000	0.000	0.000	0.000
40	A	109	THR	0	0.008	-0.017	43.517	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	110	THR	0	0.051	0.033	46.449	0.001	0.001	0.000	0.000	0.000	0.000
42	A	111	ARG	1	0.987	1.002	50.000	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	112	THR	0	-0.060	-0.011	52.297	0.000	0.000	0.000	0.000	0.000	0.000
44	A	113	THR	0	-0.048	-0.034	53.485	0.000	0.000	0.000	0.000	0.000	0.000
45	A	114	ARG	1	0.938	0.976	54.643	0.002	0.002	0.000	0.000	0.000	0.000
46	A	115	ASP	-1	-0.860	-0.933	56.624	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	116	ASP	-1	-0.803	-0.874	56.984	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	117	THR	0	-0.007	-0.029	52.128	0.000	0.000	0.000	0.000	0.000	0.000
49	A	118	LYS	1	0.890	0.954	53.910	0.008	0.008	0.000	0.000	0.000	0.000
50	A	119	THR	0	-0.027	-0.014	56.697	0.000	0.000	0.000	0.000	0.000	0.000
51	A	120	ALA	0	-0.047	-0.025	57.241	0.000	0.000	0.000	0.000	0.000	0.000
52	A	121	ILE	0	-0.050	-0.030	54.112	0.000	0.000	0.000	0.000	0.000	0.000
53	A	122	ALA	0	-0.028	-0.004	56.532	0.001	0.001	0.000	0.000	0.000	0.000
54	A	123	THR	0	-0.087	-0.048	58.533	0.000	0.000	0.000	0.000	0.000	0.000
55	A	124	SER	0	-0.030	-0.006	59.779	0.000	0.000	0.000	0.000	0.000	0.000
56	A	125	ASP	-1	-0.874	-0.937	56.233	0.000	0.000	0.000	0.000	0.000	0.000
57	A	126	SER	0	-0.069	-0.033	54.000	0.001	0.001	0.000	0.000	0.000	0.000
58	A	127	LYS	1	0.933	0.965	50.248	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	128	LEU	0	-0.001	0.005	45.441	0.001	0.001	0.000	0.000	0.000	0.000
60	A	129	THR	0	-0.022	-0.012	44.627	0.000	0.000	0.000	0.000	0.000	0.000
61	A	130	ILE	0	0.003	0.003	39.896	0.000	0.000	0.000	0.000	0.000	0.000
62	A	131	GLN	0	-0.030	-0.042	38.750	0.000	0.000	0.000	0.000	0.000	0.000
63	A	132	GLN	0	0.009	0.009	34.212	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	133	GLY	0	0.069	0.053	36.321	0.001	0.001	0.000	0.000	0.000	0.000
65	A	134	GLY	0	0.000	-0.019	32.567	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	135	ASP	-1	-0.980	-0.988	32.687	0.041	0.041	0.000	0.000	0.000	0.000
67	A	136	LYS	1	0.896	0.967	30.873	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	137	ASP	-1	-0.923	-0.948	35.129	0.016	0.016	0.000	0.000	0.000	0.000
69	A	138	PRO	0	-0.053	-0.014	37.906	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	139	ILE	0	0.025	0.012	37.518	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	140	THR	0	-0.048	-0.032	41.698	0.000	0.000	0.000	0.000	0.000	0.000
72	A	141	ILE	0	-0.026	-0.021	42.599	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	142	ASP	-1	-0.893	-0.941	46.558	0.003	0.003	0.000	0.000	0.000	0.000
74	A	143	ILE	0	-0.040	-0.023	48.523	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	144	SER	0	0.018	0.007	51.940	0.001	0.001	0.000	0.000	0.000	0.000
76	A	145	ALA	0	0.085	0.028	55.253	0.000	0.000	0.000	0.000	0.000	0.000
77	A	146	ALA	0	-0.042	-0.008	57.476	0.000	0.000	0.000	0.000	0.000	0.000
78	A	147	ASN	0	-0.020	-0.011	52.182	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	148	SER	0	0.022	0.012	52.618	0.000	0.000	0.000	0.000	0.000	0.000
80	A	149	SER	0	0.039	0.032	54.018	0.000	0.000	0.000	0.000	0.000	0.000
81	A	150	LEU	0	0.033	0.021	50.981	0.000	0.000	0.000	0.000	0.000	0.000
82	A	151	SER	0	-0.069	-0.078	49.676	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	152	GLY	0	-0.011	0.007	49.077	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	153	ILE	0	0.059	0.021	47.546	0.000	0.000	0.000	0.000	0.000	0.000
85	A	154	ARG	1	0.870	0.948	44.423	0.010	0.010	0.000	0.000	0.000	0.000
86	A	155	ASP	-1	-0.898	-0.956	44.324	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	156	ALA	0	-0.020	-0.003	44.572	0.000	0.000	0.000	0.000	0.000	0.000
88	A	157	ILE	0	0.025	0.002	41.432	0.000	0.000	0.000	0.000	0.000	0.000
89	A	158	ASN	0	-0.026	-0.014	40.105	0.001	0.001	0.000	0.000	0.000	0.000
90	A	159	ASN	0	-0.081	-0.056	39.524	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	160	ALA	0	0.011	0.018	40.740	0.000	0.000	0.000	0.000	0.000	0.000
92	A	161	LYS	1	0.849	0.937	35.271	0.014	0.014	0.000	0.000	0.000	0.000
93	A	162	ALA	0	0.075	0.037	36.594	0.001	0.001	0.000	0.000	0.000	0.000
94	A	163	GLY	0	-0.012	0.000	33.732	0.002	0.002	0.000	0.000	0.000	0.000
95	A	164	VAL	0	0.022	0.012	34.620	0.001	0.001	0.000	0.000	0.000	0.000
96	A	165	SER	0	-0.044	-0.005	36.651	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	166	ALA	0	0.024	0.010	38.440	0.001	0.001	0.000	0.000	0.000	0.000
98	A	167	SER	0	-0.047	-0.029	41.691	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	168	ILE	0	0.004	-0.009	43.601	0.001	0.001	0.000	0.000	0.000	0.000
100	A	169	ILE	0	0.006	0.010	44.464	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	170	ASN	0	-0.013	-0.012	47.949	0.001	0.001	0.000	0.000	0.000	0.000
102	A	171	VAL	0	-0.017	-0.006	50.098	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	172	GLY	0	0.021	0.022	52.140	0.000	0.000	0.000	0.000	0.000	0.000
104	A	173	ASN	0	-0.084	-0.060	55.228	0.000	0.000	0.000	0.000	0.000	0.000
105	A	174	GLY	0	0.003	0.016	57.792	0.000	0.000	0.000	0.000	0.000	0.000
106	A	175	GLU	-1	-0.838	-0.906	56.002	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	176	TYR	0	-0.070	-0.042	51.884	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	177	ARG	1	0.878	0.924	49.364	0.002	0.002	0.000	0.000	0.000	0.000
109	A	178	LEU	0	-0.003	-0.004	46.305	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	179	SER	0	0.026	0.020	42.804	0.002	0.002	0.000	0.000	0.000	0.000
111	A	180	VAL	0	-0.018	-0.018	40.585	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	181	THR	0	0.013	0.037	35.767	0.002	0.002	0.000	0.000	0.000	0.000
113	A	182	SER	0	-0.003	0.024	33.515	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	183	ASN	0	-0.026	-0.033	31.469	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	184	ASP	-1	-0.921	-0.932	28.591	0.004	0.004	0.000	0.000	0.000	0.000
116	A	185	THR	0	-0.073	-0.092	28.167	0.000	0.000	0.000	0.000	0.000	0.000
117	A	186	GLY	0	0.093	0.048	29.727	0.003	0.003	0.000	0.000	0.000	0.000
118	A	187	LEU	0	-0.065	-0.042	30.969	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	188	ASP	-1	-0.885	-0.940	29.879	0.035	0.035	0.000	0.000	0.000	0.000
120	A	189	ASN	0	-0.074	-0.064	29.555	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	190	ALA	0	0.006	0.022	33.790	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	191	MET	0	-0.056	-0.036	37.328	0.000	0.000	0.000	0.000	0.000	0.000
123	A	192	THR	0	-0.023	-0.012	39.951	0.000	0.000	0.000	0.000	0.000	0.000
124	A	193	LEU	0	-0.043	-0.021	42.667	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	194	SER	0	0.002	-0.003	45.697	0.000	0.000	0.000	0.000	0.000	0.000
126	A	195	VAL	0	0.031	0.017	48.871	0.000	0.000	0.000	0.000	0.000	0.000
127	A	196	SER	0	-0.030	-0.013	51.519	0.000	0.000	0.000	0.000	0.000	0.000
128	A	197	GLY	0	0.042	-0.001	54.064	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	198	ASP	-1	-0.756	-0.913	56.640	0.002	0.002	0.000	0.000	0.000	0.000
130	A	199	ASP	-1	-0.861	-0.919	56.767	0.005	0.005	0.000	0.000	0.000	0.000
131	A	200	ALA	0	-0.027	0.000	57.842	0.000	0.000	0.000	0.000	0.000	0.000
132	A	201	LEU	0	-0.005	-0.008	52.089	0.000	0.000	0.000	0.000	0.000	0.000
133	A	202	GLN	0	0.082	0.041	51.629	0.000	0.000	0.000	0.000	0.000	0.000
134	A	203	SER	0	-0.068	-0.038	53.295	0.000	0.000	0.000	0.000	0.000	0.000
135	A	204	PHE	0	-0.032	-0.015	51.623	0.000	0.000	0.000	0.000	0.000	0.000
136	A	205	MET	0	-0.010	-0.018	47.217	0.000	0.000	0.000	0.000	0.000	0.000
137	A	206	GLY	0	0.007	0.030	48.673	0.000	0.000	0.000	0.000	0.000	0.000
138	A	207	TYR	0	-0.056	-0.051	43.485	0.000	0.000	0.000	0.000	0.000	0.000
139	A	208	ASP	-1	-0.734	-0.860	46.412	0.016	0.016	0.000	0.000	0.000	0.000
140	A	209	ALA	0	-0.009	0.006	44.037	0.000	0.000	0.000	0.000	0.000	0.000
141	A	210	SER	0	-0.089	-0.041	46.211	0.000	0.000	0.000	0.000	0.000	0.000
142	A	211	ALA	0	-0.017	0.002	48.759	0.000	0.000	0.000	0.000	0.000	0.000
143	A	212	SER	0	-0.030	-0.028	51.339	0.000	0.000	0.000	0.000	0.000	0.000
144	A	213	SER	0	-0.076	-0.034	53.881	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	214	ASN	0	0.013	0.002	49.557	0.000	0.000	0.000	0.000	0.000	0.000
146	A	215	GLY	0	0.093	0.051	51.604	0.000	0.000	0.000	0.000	0.000	0.000
147	A	216	MET	0	-0.083	-0.030	45.526	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	217	GLU	-1	-0.981	-1.001	47.547	0.004	0.004	0.000	0.000	0.000	0.000
149	A	218	VAL	0	-0.004	-0.010	41.776	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	219	SER	0	-0.030	-0.013	43.477	0.000	0.000	0.000	0.000	0.000	0.000
151	A	220	VAL	0	0.004	0.011	37.038	0.000	0.000	0.000	0.000	0.000	0.000
152	A	221	ALA	0	0.011	0.001	38.753	0.001	0.001	0.000	0.000	0.000	0.000
153	A	222	ALA	0	0.033	0.027	35.386	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	223	GLN	0	-0.064	-0.044	32.949	0.001	0.001	0.000	0.000	0.000	0.000
155	A	224	ASN	0	0.032	0.027	29.460	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	225	ALA	0	0.012	0.013	26.244	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	226	GLN	0	-0.015	-0.013	28.220	0.003	0.003	0.000	0.000	0.000	0.000
158	A	227	LEU	0	-0.008	0.004	22.227	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	228	THR	0	-0.045	-0.024	25.877	0.005	0.005	0.000	0.000	0.000	0.000
160	A	229	VAL	0	0.055	0.025	19.439	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	230	ASN	0	-0.016	-0.022	20.062	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	231	ASN	0	-0.047	-0.030	23.654	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	232	VAL	0	0.029	0.031	23.197	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	233	ALA	0	-0.029	-0.019	25.001	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	234	ILE	0	0.003	-0.001	21.170	0.008	0.008	0.000	0.000	0.000	0.000
166	A	235	GLU	-1	-0.864	-0.917	25.465	0.046	0.046	0.000	0.000	0.000	0.000
167	A	236	ASN	0	-0.006	-0.026	21.719	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	237	SER	0	0.061	0.036	25.671	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	238	SER	0	0.033	0.053	23.004	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	239	ASN	0	0.024	0.013	24.531	0.011	0.011	0.000	0.000	0.000	0.000
171	A	240	THR	0	-0.044	-0.019	19.135	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	241	ILE	0	0.001	-0.003	18.818	0.005	0.005	0.000	0.000	0.000	0.000
173	A	242	SER	0	0.003	-0.006	14.416	0.004	0.004	0.000	0.000	0.000	0.000
174	A	243	ASP	-1	-0.874	-0.922	15.028	0.119	0.119	0.000	0.000	0.000	0.000
175	A	244	ALA	0	-0.018	0.005	17.419	0.015	0.015	0.000	0.000	0.000	0.000
176	A	245	LEU	0	-0.035	-0.026	15.425	0.017	0.017	0.000	0.000	0.000	0.000
177	A	246	GLU	-1	-0.890	-0.949	11.385	0.562	0.562	0.000	0.000	0.000	0.000
178	A	247	ASN	0	-0.065	-0.033	7.736	-0.100	-0.100	0.000	0.000	0.000	0.000
179	A	248	ILE	0	0.009	0.013	9.506	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	249	THR	0	-0.015	-0.005	12.334	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	250	LEU	0	-0.025	-0.016	14.860	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	251	ASN	0	-0.035	-0.014	17.622	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	252	LEU	0	-0.016	-0.021	20.871	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	253	ASN	0	-0.051	-0.044	24.064	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	254	ASP	-1	-0.894	-0.956	26.996	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	255	VAL	0	-0.005	0.014	28.581	0.004	0.004	0.000	0.000	0.000	0.000
187	A	256	THR	0	-0.013	0.003	27.343	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	257	THR	0	-0.003	-0.016	30.735	0.001	0.001	0.000	0.000	0.000	0.000
189	A	258	GLY	0	-0.029	-0.015	32.107	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	259	ASN	0	-0.034	-0.021	28.243	0.006	0.006	0.000	0.000	0.000	0.000
191	A	260	GLN	0	0.069	0.071	26.376	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	261	THR	0	-0.045	-0.035	22.968	0.010	0.010	0.000	0.000	0.000	0.000
193	A	262	LEU	0	0.024	0.025	16.412	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	263	THR	0	-0.062	-0.051	18.043	0.020	0.020	0.000	0.000	0.000	0.000
195	A	264	ILE	0	0.060	0.047	11.827	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	265	THR	0	0.009	0.005	13.762	0.052	0.052	0.000	0.000	0.000	0.000
197	A	266	GLN	0	0.006	-0.003	7.979	0.083	0.083	0.000	0.000	0.000	0.000
198	A	267	ASP	-1	-0.912	-0.931	9.198	-0.526	-0.526	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:70:LEU)