FMO DATABASE

FMODB ID: ZVQ2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1731052.479809
FMO2-HF: Nuclear repulsion	1659586.714267
FMO2-HF: Total energy	-71465.765542
FMO2-MP2: Total energy	-71674.226078

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.
-0.21	3.217	1.173	-1.933	-2.667	0.003

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 : -0.028 / q_NPA : -0.025

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	0.028	0.023	3.813	-0.338	1.365	-0.024	-0.772	-0.907	-0.001
4	A	73	THR	0	0.040	0.012	5.875	0.351	0.351	0.000	0.000	0.000	0.000
5	A	74	SER	0	0.002	-0.001	9.010	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	75	THR	0	-0.041	-0.057	12.533	0.056	0.056	0.000	0.000	0.000	0.000
7	A	76	THR	0	-0.023	-0.015	15.238	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	77	SER	0	0.007	0.000	18.984	0.025	0.025	0.000	0.000	0.000	0.000
9	A	78	SER	0	-0.018	-0.017	21.780	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	79	THR	0	-0.021	-0.027	24.929	0.000	0.000	0.000	0.000	0.000	0.000
11	A	80	THR	0	0.007	0.003	24.955	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	81	ALA	0	0.028	0.023	26.402	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	82	PHE	0	0.034	0.025	21.363	0.006	0.006	0.000	0.000	0.000	0.000
14	A	83	SER	0	-0.013	0.001	19.683	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	84	ALA	0	0.050	0.011	15.545	0.019	0.019	0.000	0.000	0.000	0.000
16	A	85	THR	0	-0.035	0.021	12.495	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	86	THR	0	0.014	-0.004	8.552	0.037	0.037	0.000	0.000	0.000	0.000
18	A	87	ALA	0	-0.028	0.005	6.759	-0.188	-0.188	0.000	0.000	0.000	0.000
19	A	88	GLY	0	-0.016	-0.027	2.568	-0.785	-0.436	0.287	-0.305	-0.331	0.000
20	A	89	ASN	0	-0.044	-0.039	2.896	1.230	2.524	0.911	-0.852	-1.354	0.004
21	A	90	ALA	0	0.071	0.060	5.252	-0.485	-0.404	-0.001	-0.004	-0.075	0.000
22	A	91	ILE	0	-0.011	-0.003	8.463	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	92	ALA	0	0.016	0.015	11.396	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	93	GLY	0	-0.006	-0.014	12.914	0.019	0.019	0.000	0.000	0.000	0.000
25	A	94	LYS	1	0.873	0.942	16.650	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	95	TYR	0	-0.048	-0.043	13.998	0.016	0.016	0.000	0.000	0.000	0.000
27	A	96	THR	0	-0.020	-0.018	20.289	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	97	ILE	0	0.004	0.007	19.666	0.012	0.012	0.000	0.000	0.000	0.000
29	A	98	SER	0	-0.026	0.004	24.268	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	99	VAL	0	0.041	0.009	25.532	0.008	0.008	0.000	0.000	0.000	0.000
31	A	100	THR	0	-0.057	-0.046	28.204	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	101	HIS	0	-0.012	-0.011	30.380	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	102	LEU	0	0.040	0.040	28.039	0.004	0.004	0.000	0.000	0.000	0.000
34	A	103	ALA	0	0.003	-0.002	27.977	0.001	0.001	0.000	0.000	0.000	0.000
35	A	104	GLN	0	-0.082	-0.056	29.861	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	105	ALA	0	0.050	0.030	32.396	0.004	0.004	0.000	0.000	0.000	0.000
37	A	106	GLN	0	0.047	0.030	33.847	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	107	THR	0	-0.034	-0.027	37.415	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	108	LEU	0	-0.021	-0.005	40.094	0.001	0.001	0.000	0.000	0.000	0.000
40	A	109	THR	0	0.009	-0.007	43.527	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	110	THR	0	0.040	0.024	46.459	0.001	0.001	0.000	0.000	0.000	0.000
42	A	111	ARG	1	0.856	0.941	50.012	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	112	THR	0	-0.041	-0.020	52.304	0.000	0.000	0.000	0.000	0.000	0.000
44	A	113	THR	0	-0.056	-0.059	53.497	0.000	0.000	0.000	0.000	0.000	0.000
45	A	114	ARG	1	0.869	0.938	54.919	0.002	0.002	0.000	0.000	0.000	0.000
46	A	115	ASP	-1	-0.849	-0.928	56.640	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	116	ASP	-1	-0.818	-0.869	57.009	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	117	THR	0	0.006	-0.020	52.113	0.001	0.001	0.000	0.000	0.000	0.000
49	A	118	LYS	1	0.884	0.937	53.724	0.009	0.009	0.000	0.000	0.000	0.000
50	A	119	THR	0	-0.015	-0.016	56.725	0.000	0.000	0.000	0.000	0.000	0.000
51	A	120	ALA	0	-0.022	-0.014	57.276	0.000	0.000	0.000	0.000	0.000	0.000
52	A	121	ILE	0	-0.031	-0.018	54.040	0.000	0.000	0.000	0.000	0.000	0.000
53	A	122	ALA	0	-0.037	-0.007	56.538	0.001	0.001	0.000	0.000	0.000	0.000
54	A	123	THR	0	-0.081	-0.044	58.561	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	124	SER	0	-0.027	-0.006	59.957	0.000	0.000	0.000	0.000	0.000	0.000
56	A	125	ASP	-1	-0.879	-0.938	56.283	0.000	0.000	0.000	0.000	0.000	0.000
57	A	126	SER	0	-0.061	-0.028	53.969	0.001	0.001	0.000	0.000	0.000	0.000
58	A	127	LYS	1	0.835	0.888	50.321	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	128	LEU	0	0.006	0.005	45.626	0.001	0.001	0.000	0.000	0.000	0.000
60	A	129	THR	0	-0.017	-0.008	44.766	0.000	0.000	0.000	0.000	0.000	0.000
61	A	130	ILE	0	0.009	0.005	40.102	0.000	0.000	0.000	0.000	0.000	0.000
62	A	131	GLN	0	-0.027	-0.031	38.916	0.000	0.000	0.000	0.000	0.000	0.000
63	A	132	GLN	0	0.014	0.014	34.336	0.000	0.000	0.000	0.000	0.000	0.000
64	A	133	GLY	0	0.076	0.054	36.334	0.001	0.001	0.000	0.000	0.000	0.000
65	A	134	GLY	0	0.002	-0.013	32.582	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	135	ASP	-1	-0.985	-0.995	32.706	0.046	0.046	0.000	0.000	0.000	0.000
67	A	136	LYS	1	0.818	0.921	30.986	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	137	ASP	-1	-0.920	-0.956	35.139	0.020	0.020	0.000	0.000	0.000	0.000
69	A	138	PRO	0	-0.046	-0.010	37.886	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	139	ILE	0	0.008	0.004	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	140	THR	0	-0.041	-0.031	41.731	0.000	0.000	0.000	0.000	0.000	0.000
72	A	141	ILE	0	-0.027	-0.018	42.700	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	142	ASP	-1	-0.822	-0.887	46.594	0.004	0.004	0.000	0.000	0.000	0.000
74	A	143	ILE	0	-0.032	-0.015	48.448	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	144	SER	0	0.036	0.013	51.975	0.001	0.001	0.000	0.000	0.000	0.000
76	A	145	ALA	0	0.075	0.023	55.287	0.000	0.000	0.000	0.000	0.000	0.000
77	A	146	ALA	0	-0.042	-0.005	57.456	0.000	0.000	0.000	0.000	0.000	0.000
78	A	147	ASN	0	-0.026	-0.013	51.849	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	148	SER	0	0.024	0.011	52.650	0.000	0.000	0.000	0.000	0.000	0.000
80	A	149	SER	0	0.042	0.029	54.239	0.000	0.000	0.000	0.000	0.000	0.000
81	A	150	LEU	0	0.027	0.019	51.093	0.000	0.000	0.000	0.000	0.000	0.000
82	A	151	SER	0	-0.070	-0.071	49.709	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	152	GLY	0	-0.004	0.012	49.108	0.000	0.000	0.000	0.000	0.000	0.000
84	A	153	ILE	0	0.050	0.019	47.673	0.000	0.000	0.000	0.000	0.000	0.000
85	A	154	ARG	1	0.826	0.893	44.662	0.011	0.011	0.000	0.000	0.000	0.000
86	A	155	ASP	-1	-0.854	-0.907	44.355	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	156	ALA	0	0.008	0.016	44.608	0.000	0.000	0.000	0.000	0.000	0.000
88	A	157	ILE	0	0.026	0.003	41.333	0.001	0.001	0.000	0.000	0.000	0.000
89	A	158	ASN	0	-0.027	-0.011	40.137	0.001	0.001	0.000	0.000	0.000	0.000
90	A	159	ASN	0	-0.090	-0.073	39.560	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	160	ALA	0	0.010	0.018	40.781	0.000	0.000	0.000	0.000	0.000	0.000
92	A	161	LYS	1	0.829	0.932	35.396	0.012	0.012	0.000	0.000	0.000	0.000
93	A	162	ALA	0	0.078	0.038	36.631	0.001	0.001	0.000	0.000	0.000	0.000
94	A	163	GLY	0	0.004	0.011	33.769	0.002	0.002	0.000	0.000	0.000	0.000
95	A	164	VAL	0	0.005	0.005	34.649	0.001	0.001	0.000	0.000	0.000	0.000
96	A	165	SER	0	-0.036	0.000	36.550	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	166	ALA	0	0.015	0.008	38.464	0.001	0.001	0.000	0.000	0.000	0.000
98	A	167	SER	0	-0.032	-0.019	41.785	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	168	ILE	0	-0.016	-0.013	43.622	0.001	0.001	0.000	0.000	0.000	0.000
100	A	169	ILE	0	0.010	0.008	44.285	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	170	ASN	0	-0.014	-0.009	47.963	0.001	0.001	0.000	0.000	0.000	0.000
102	A	171	VAL	0	-0.006	-0.004	50.165	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	172	GLY	0	0.023	0.024	52.148	0.000	0.000	0.000	0.000	0.000	0.000
104	A	173	ASN	0	-0.087	-0.075	55.237	0.000	0.000	0.000	0.000	0.000	0.000
105	A	174	GLY	0	-0.005	0.011	57.811	0.000	0.000	0.000	0.000	0.000	0.000
106	A	175	GLU	-1	-0.820	-0.862	55.990	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	176	TYR	0	-0.063	-0.043	51.786	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	177	ARG	1	0.903	0.965	49.478	0.002	0.002	0.000	0.000	0.000	0.000
109	A	178	LEU	0	-0.006	-0.002	46.617	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	179	SER	0	0.017	0.006	42.690	0.001	0.001	0.000	0.000	0.000	0.000
111	A	180	VAL	0	-0.008	-0.013	40.696	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	181	THR	0	0.009	0.009	35.819	0.002	0.002	0.000	0.000	0.000	0.000
113	A	182	SER	0	0.035	0.035	33.791	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	183	ASN	0	-0.041	-0.046	31.525	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	184	ASP	-1	-0.911	-0.928	28.030	0.005	0.005	0.000	0.000	0.000	0.000
116	A	185	THR	0	-0.077	-0.077	28.137	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	186	GLY	0	0.107	0.050	29.735	0.003	0.003	0.000	0.000	0.000	0.000
118	A	187	LEU	0	-0.065	-0.039	30.972	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	188	ASP	-1	-0.858	-0.918	30.239	0.037	0.037	0.000	0.000	0.000	0.000
120	A	189	ASN	0	-0.031	-0.031	29.581	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	190	ALA	0	-0.008	0.014	33.803	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	191	MET	0	-0.053	-0.027	37.338	0.001	0.001	0.000	0.000	0.000	0.000
123	A	192	THR	0	-0.023	-0.011	39.965	0.000	0.000	0.000	0.000	0.000	0.000
124	A	193	LEU	0	-0.033	-0.018	42.686	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	194	SER	0	0.003	-0.005	45.717	0.000	0.000	0.000	0.000	0.000	0.000
126	A	195	VAL	0	0.029	0.015	48.896	0.000	0.000	0.000	0.000	0.000	0.000
127	A	196	SER	0	-0.036	-0.012	51.544	0.000	0.000	0.000	0.000	0.000	0.000
128	A	197	GLY	0	0.036	-0.006	54.091	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	198	ASP	-1	-0.747	-0.900	56.666	0.002	0.002	0.000	0.000	0.000	0.000
130	A	199	ASP	-1	-0.874	-0.928	56.791	0.006	0.006	0.000	0.000	0.000	0.000
131	A	200	ALA	0	-0.004	0.024	57.861	0.000	0.000	0.000	0.000	0.000	0.000
132	A	201	LEU	0	-0.006	-0.012	52.065	0.000	0.000	0.000	0.000	0.000	0.000
133	A	202	GLN	0	0.078	0.041	51.541	0.000	0.000	0.000	0.000	0.000	0.000
134	A	203	SER	0	-0.065	-0.050	53.312	0.000	0.000	0.000	0.000	0.000	0.000
135	A	204	PHE	0	-0.054	-0.023	51.956	0.000	0.000	0.000	0.000	0.000	0.000
136	A	205	MET	0	-0.024	-0.022	46.791	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	206	GLY	0	0.023	0.034	48.690	0.000	0.000	0.000	0.000	0.000	0.000
138	A	207	TYR	0	-0.052	-0.048	43.379	0.000	0.000	0.000	0.000	0.000	0.000
139	A	208	ASP	-1	-0.737	-0.854	46.400	0.018	0.018	0.000	0.000	0.000	0.000
140	A	209	ALA	0	-0.003	0.005	44.086	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	210	SER	0	-0.090	-0.052	46.216	0.000	0.000	0.000	0.000	0.000	0.000
142	A	211	ALA	0	-0.025	-0.003	48.763	0.000	0.000	0.000	0.000	0.000	0.000
143	A	212	SER	0	-0.020	-0.024	51.343	0.000	0.000	0.000	0.000	0.000	0.000
144	A	213	SER	0	-0.059	-0.023	53.883	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	214	ASN	0	-0.008	-0.007	49.825	0.000	0.000	0.000	0.000	0.000	0.000
146	A	215	GLY	0	0.093	0.054	51.620	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	216	MET	0	-0.091	-0.029	45.543	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	217	GLU	-1	-0.880	-0.959	47.931	0.004	0.004	0.000	0.000	0.000	0.000
149	A	218	VAL	0	-0.009	-0.013	41.789	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	219	SER	0	-0.045	-0.024	43.374	0.000	0.000	0.000	0.000	0.000	0.000
151	A	220	VAL	0	0.017	0.014	36.999	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	221	ALA	0	0.007	-0.002	38.821	0.001	0.001	0.000	0.000	0.000	0.000
153	A	222	ALA	0	0.038	0.025	35.346	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	223	GLN	0	-0.067	-0.045	33.230	0.001	0.001	0.000	0.000	0.000	0.000
155	A	224	ASN	0	0.029	0.013	29.558	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	225	ALA	0	0.021	0.018	26.242	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	226	GLN	0	-0.030	-0.025	28.204	0.003	0.003	0.000	0.000	0.000	0.000
158	A	227	LEU	0	0.004	0.013	22.209	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	228	THR	0	-0.030	-0.018	25.883	0.005	0.005	0.000	0.000	0.000	0.000
160	A	229	VAL	0	0.043	0.018	19.412	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	230	ASN	0	-0.025	-0.022	19.963	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	231	ASN	0	-0.036	-0.024	23.602	0.001	0.001	0.000	0.000	0.000	0.000
163	A	232	VAL	0	0.031	0.035	22.923	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	233	ALA	0	-0.025	-0.018	24.964	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	234	ILE	0	-0.002	-0.003	21.113	0.009	0.009	0.000	0.000	0.000	0.000
166	A	235	GLU	-1	-0.831	-0.883	25.439	0.045	0.045	0.000	0.000	0.000	0.000
167	A	236	ASN	0	0.005	-0.022	21.824	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	237	SER	0	0.041	0.015	25.662	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	238	SER	0	0.015	0.030	22.483	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	239	ASN	0	0.033	0.009	24.524	0.011	0.011	0.000	0.000	0.000	0.000
171	A	240	THR	0	-0.049	-0.014	19.142	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	241	ILE	0	-0.004	-0.003	18.985	0.007	0.007	0.000	0.000	0.000	0.000
173	A	242	SER	0	0.015	0.000	14.449	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	243	ASP	-1	-0.888	-0.926	15.029	0.129	0.129	0.000	0.000	0.000	0.000
175	A	244	ALA	0	-0.018	0.002	17.418	0.017	0.017	0.000	0.000	0.000	0.000
176	A	245	LEU	0	-0.032	-0.020	15.316	0.018	0.018	0.000	0.000	0.000	0.000
177	A	246	GLU	-1	-0.887	-0.949	11.403	0.601	0.601	0.000	0.000	0.000	0.000
178	A	247	ASN	0	-0.075	-0.040	7.625	-0.087	-0.087	0.000	0.000	0.000	0.000
179	A	248	ILE	0	0.020	0.015	9.481	-0.088	-0.088	0.000	0.000	0.000	0.000
180	A	249	THR	0	-0.022	-0.004	12.308	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	250	LEU	0	-0.027	-0.022	14.847	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	251	ASN	0	-0.020	-0.007	17.756	0.005	0.005	0.000	0.000	0.000	0.000
183	A	252	LEU	0	-0.005	-0.017	20.856	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	253	ASN	0	-0.062	-0.049	23.901	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	254	ASP	-1	-0.878	-0.945	26.977	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	255	VAL	0	-0.019	0.006	28.553	0.004	0.004	0.000	0.000	0.000	0.000
187	A	256	THR	0	-0.018	0.006	27.414	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	257	THR	0	-0.005	-0.017	30.697	0.001	0.001	0.000	0.000	0.000	0.000
189	A	258	GLY	0	-0.018	-0.009	32.061	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	259	ASN	0	-0.030	-0.020	28.197	0.007	0.007	0.000	0.000	0.000	0.000
191	A	260	GLN	0	0.060	0.072	26.387	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	261	THR	0	-0.026	-0.024	22.753	0.010	0.010	0.000	0.000	0.000	0.000
193	A	262	LEU	0	0.004	0.016	16.435	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	263	THR	0	-0.075	-0.051	17.853	0.023	0.023	0.000	0.000	0.000	0.000
195	A	264	ILE	0	0.062	0.040	11.716	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	265	THR	0	0.019	0.015	13.684	0.056	0.056	0.000	0.000	0.000	0.000
197	A	266	GLN	0	0.002	-0.005	8.201	0.117	0.117	0.000	0.000	0.000	0.000
198	A	267	ASP	-1	-0.894	-0.920	8.897	-0.635	-0.635	0.000	0.000	0.000	0.000

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