FMO DATABASE

FMODB ID: J36V9

Calculation Name: 4FHR-B-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FHR

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WY63

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	211
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2316543.576189
FMO2-HF: Nuclear repulsion	2233402.80396
FMO2-HF: Total energy	-83140.772229
FMO2-MP2: Total energy	-83384.325961

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(B:112:ACE )

Summations of interaction energy for fragment #1(B:112:ACE )

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.
-1.477	-0.392	0.016	-0.541	-0.56	-0.001

Interaction energy analysis for fragmet #1(B:112:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.003

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	B	114	MET	0	0.065	0.061	3.842	0.297	1.362	-0.007	-0.456	-0.603	-0.001
4	B	115	ASP	-1	-0.860	-0.925	6.663	-0.334	-0.334	0.000	0.000	0.000	0.000
5	B	116	PRO	0	0.031	0.007	9.171	0.111	0.111	0.000	0.000	0.000	0.000
6	B	117	VAL	0	0.050	0.032	12.455	0.060	0.060	0.000	0.000	0.000	0.000
7	B	118	GLN	0	-0.005	-0.013	10.075	0.021	0.021	0.000	0.000	0.000	0.000
8	B	119	LEU	0	0.003	-0.002	11.686	0.033	0.033	0.000	0.000	0.000	0.000
9	B	120	VAL	0	0.020	0.022	13.925	0.030	0.030	0.000	0.000	0.000	0.000
10	B	121	ASN	0	-0.025	-0.013	16.752	0.022	0.022	0.000	0.000	0.000	0.000
11	B	122	PHE	0	-0.072	-0.033	15.708	0.022	0.022	0.000	0.000	0.000	0.000
12	B	123	LEU	0	0.014	-0.020	16.296	0.013	0.013	0.000	0.000	0.000	0.000
13	B	124	GLN	0	-0.017	0.007	19.301	0.001	0.001	0.000	0.000	0.000	0.000
14	B	125	SER	0	-0.034	-0.016	22.061	0.011	0.011	0.000	0.000	0.000	0.000
15	B	126	GLU	-1	-0.988	-0.980	20.504	-0.048	-0.048	0.000	0.000	0.000	0.000
16	B	127	HIS	0	0.012	0.013	23.750	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	128	PRO	0	0.091	0.025	24.570	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	129	GLN	0	0.029	0.010	24.976	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	130	THR	0	-0.020	-0.011	20.673	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	131	ILE	0	0.027	0.020	20.242	-0.015	-0.015	0.000	0.000	0.000	0.000
21	B	132	ALA	0	0.030	0.017	20.264	-0.021	-0.021	0.000	0.000	0.000	0.000
22	B	133	VAL	0	-0.051	-0.011	19.797	-0.012	-0.012	0.000	0.000	0.000	0.000
23	B	134	VAL	0	-0.004	-0.006	15.133	-0.015	-0.015	0.000	0.000	0.000	0.000
24	B	135	LEU	0	0.005	-0.013	16.372	-0.038	-0.038	0.000	0.000	0.000	0.000
25	B	136	SER	0	-0.022	-0.024	17.764	-0.019	-0.019	0.000	0.000	0.000	0.000
26	B	137	TYR	0	-0.052	-0.021	15.066	0.017	0.017	0.000	0.000	0.000	0.000
27	B	138	LEU	0	-0.092	-0.035	11.782	-0.055	-0.055	0.000	0.000	0.000	0.000
28	B	139	ASP	-1	-0.863	-0.940	13.292	-0.397	-0.397	0.000	0.000	0.000	0.000
29	B	140	PRO	0	0.058	0.033	15.120	-0.012	-0.012	0.000	0.000	0.000	0.000
30	B	141	PRO	0	0.049	0.035	15.896	0.013	0.013	0.000	0.000	0.000	0.000
31	B	142	VAL	0	-0.011	-0.006	11.500	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	143	ALA	0	-0.009	-0.009	14.661	0.033	0.033	0.000	0.000	0.000	0.000
33	B	144	ALA	0	0.047	0.018	17.235	0.031	0.031	0.000	0.000	0.000	0.000
34	B	145	GLN	0	-0.026	0.001	14.125	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	146	ILE	0	-0.061	-0.034	13.762	0.023	0.023	0.000	0.000	0.000	0.000
36	B	147	LEU	0	0.002	-0.001	17.706	0.030	0.030	0.000	0.000	0.000	0.000
37	B	148	GLY	0	0.017	0.000	21.183	0.022	0.022	0.000	0.000	0.000	0.000
38	B	149	ALA	0	-0.063	-0.024	19.371	0.015	0.015	0.000	0.000	0.000	0.000
39	B	150	LEU	0	-0.051	-0.022	20.255	0.012	0.012	0.000	0.000	0.000	0.000
40	B	151	PRO	0	0.014	0.001	22.987	0.004	0.004	0.000	0.000	0.000	0.000
41	B	152	GLU	-1	-0.853	-0.909	26.487	-0.073	-0.073	0.000	0.000	0.000	0.000
42	B	153	GLU	-1	-0.918	-0.972	29.057	-0.057	-0.057	0.000	0.000	0.000	0.000
43	B	154	LEU	0	-0.024	-0.012	25.190	0.001	0.001	0.000	0.000	0.000	0.000
44	B	155	GLN	0	0.029	0.046	24.859	0.005	0.005	0.000	0.000	0.000	0.000
45	B	156	THR	0	0.075	0.014	27.277	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	157	GLU	-1	-0.861	-0.914	29.303	-0.069	-0.069	0.000	0.000	0.000	0.000
47	B	158	VAL	0	-0.008	-0.014	22.874	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	159	LEU	0	0.019	0.021	25.032	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	160	LYS	1	0.941	0.969	26.719	0.066	0.066	0.000	0.000	0.000	0.000
50	B	161	ARG	1	0.829	0.894	27.153	0.074	0.074	0.000	0.000	0.000	0.000
51	B	162	ILE	0	-0.007	0.007	22.064	0.000	0.000	0.000	0.000	0.000	0.000
52	B	163	ALA	0	-0.040	-0.016	25.547	0.000	0.000	0.000	0.000	0.000	0.000
53	B	164	LEU	0	-0.043	-0.028	28.456	0.005	0.005	0.000	0.000	0.000	0.000
54	B	165	LEU	0	-0.074	-0.002	23.361	0.007	0.007	0.000	0.000	0.000	0.000
55	B	166	GLU	-1	-0.913	-0.947	27.588	-0.069	-0.069	0.000	0.000	0.000	0.000
56	B	167	ARG	1	0.934	0.940	23.532	0.078	0.078	0.000	0.000	0.000	0.000
57	B	168	THR	0	0.010	0.013	23.134	0.008	0.008	0.000	0.000	0.000	0.000
58	B	169	SER	0	0.002	0.008	25.344	0.001	0.001	0.000	0.000	0.000	0.000
59	B	170	PRO	0	0.059	0.000	23.287	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	171	GLU	-1	-0.918	-0.962	22.659	-0.020	-0.020	0.000	0.000	0.000	0.000
61	B	172	VAL	0	-0.018	0.001	23.277	0.003	0.003	0.000	0.000	0.000	0.000
62	B	173	VAL	0	0.006	0.001	18.481	0.000	0.000	0.000	0.000	0.000	0.000
63	B	174	LYS	1	0.990	0.991	18.680	0.025	0.025	0.000	0.000	0.000	0.000
64	B	175	GLU	-1	-0.892	-0.927	18.906	0.002	0.002	0.000	0.000	0.000	0.000
65	B	176	ILE	0	-0.005	-0.014	17.196	0.006	0.006	0.000	0.000	0.000	0.000
66	B	177	GLU	-1	-0.943	-0.980	14.755	-0.126	-0.126	0.000	0.000	0.000	0.000
67	B	178	ARG	1	0.929	0.966	14.574	0.012	0.012	0.000	0.000	0.000	0.000
68	B	179	ASN	0	-0.085	-0.054	15.904	0.029	0.029	0.000	0.000	0.000	0.000
69	B	180	LEU	0	-0.001	0.010	12.520	0.016	0.016	0.000	0.000	0.000	0.000
70	B	181	GLU	-1	-0.934	-0.953	10.928	0.113	0.113	0.000	0.000	0.000	0.000
71	B	182	LYS	1	0.857	0.931	11.481	0.014	0.014	0.000	0.000	0.000	0.000
72	B	183	LYS	1	0.880	0.933	13.439	0.034	0.034	0.000	0.000	0.000	0.000
73	B	184	ILE	0	0.013	0.025	8.722	-0.013	-0.013	0.000	0.000	0.000	0.000
74	B	185	SER	0	-0.012	-0.008	6.202	0.026	0.026	0.000	0.000	0.000	0.000
75	B	186	GLY	0	-0.025	-0.020	3.457	-0.238	-0.137	0.023	-0.075	-0.048	0.000
76	B	187	PHE	0	0.019	0.000	4.075	-0.669	-0.750	0.000	-0.010	0.091	0.000
77	B	188	NME	0	0.030	0.032	7.263	0.126	0.126	0.000	0.000	0.000	0.000
78	B	194	ACE	0	-0.028	-0.026	25.127	0.003	0.003	0.000	0.000	0.000	0.000
79	B	195	VAL	0	-0.036	-0.026	19.311	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	196	GLY	0	0.044	0.037	22.117	-0.012	-0.012	0.000	0.000	0.000	0.000
81	B	197	GLY	0	0.031	0.026	24.194	0.001	0.001	0.000	0.000	0.000	0.000
82	B	198	ILE	0	-0.003	-0.026	26.856	-0.007	-0.007	0.000	0.000	0.000	0.000
83	B	199	ASP	-1	-0.853	-0.916	26.287	-0.115	-0.115	0.000	0.000	0.000	0.000
84	B	200	THR	0	0.029	0.019	21.374	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	201	ALA	0	-0.009	-0.005	23.695	-0.009	-0.009	0.000	0.000	0.000	0.000
86	B	202	ALA	0	0.014	0.009	25.935	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	203	GLU	-1	-0.888	-0.949	21.085	-0.217	-0.217	0.000	0.000	0.000	0.000
88	B	204	ILE	0	-0.026	-0.018	20.615	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	205	MET	0	-0.042	-0.034	22.866	0.000	0.000	0.000	0.000	0.000	0.000
90	B	206	ASN	0	-0.030	-0.018	25.576	0.010	0.010	0.000	0.000	0.000	0.000
91	B	207	ASN	0	-0.075	-0.039	20.672	-0.015	-0.015	0.000	0.000	0.000	0.000
92	B	208	LEU	0	-0.071	-0.010	22.656	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	209	ASP	-1	-0.815	-0.881	24.459	-0.113	-0.113	0.000	0.000	0.000	0.000
94	B	210	ARG	1	0.970	0.968	26.583	0.088	0.088	0.000	0.000	0.000	0.000
95	B	211	THR	0	-0.051	-0.023	30.114	0.006	0.006	0.000	0.000	0.000	0.000
96	B	212	THR	0	-0.035	-0.045	25.976	0.009	0.009	0.000	0.000	0.000	0.000
97	B	213	GLU	-1	-0.830	-0.906	28.311	-0.094	-0.094	0.000	0.000	0.000	0.000
98	B	214	LYS	1	0.936	0.964	29.564	0.069	0.069	0.000	0.000	0.000	0.000
99	B	215	LYS	1	0.772	0.872	29.447	0.091	0.091	0.000	0.000	0.000	0.000
100	B	216	ILE	0	0.007	-0.007	27.318	0.005	0.005	0.000	0.000	0.000	0.000
101	B	217	MET	0	0.009	0.006	31.810	0.006	0.006	0.000	0.000	0.000	0.000
102	B	218	ASP	-1	-0.870	-0.945	34.018	-0.059	-0.059	0.000	0.000	0.000	0.000
103	B	219	LYS	1	0.816	0.917	34.284	0.063	0.063	0.000	0.000	0.000	0.000
104	B	220	LEU	0	0.044	0.005	31.447	0.004	0.004	0.000	0.000	0.000	0.000
105	B	221	VAL	0	-0.004	0.007	35.898	0.003	0.003	0.000	0.000	0.000	0.000
106	B	222	GLN	0	-0.080	-0.036	39.138	0.003	0.003	0.000	0.000	0.000	0.000
107	B	223	GLU	-1	-0.955	-0.984	35.644	-0.058	-0.058	0.000	0.000	0.000	0.000
108	B	224	ASN	0	-0.074	-0.042	36.656	0.003	0.003	0.000	0.000	0.000	0.000
109	B	225	PRO	0	0.086	0.035	37.892	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	226	GLU	-1	-0.885	-0.931	39.640	-0.052	-0.052	0.000	0.000	0.000	0.000
111	B	227	LEU	0	-0.021	-0.001	32.422	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	228	ALA	0	-0.018	-0.013	34.996	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	229	ASP	-1	-0.913	-0.956	35.663	-0.062	-0.062	0.000	0.000	0.000	0.000
114	B	230	GLU	-1	-0.784	-0.888	34.613	-0.075	-0.075	0.000	0.000	0.000	0.000
115	B	231	ILE	0	-0.023	-0.019	29.997	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	232	ARG	1	0.956	0.971	32.171	0.065	0.065	0.000	0.000	0.000	0.000
117	B	233	ARG	1	0.804	0.891	34.437	0.072	0.072	0.000	0.000	0.000	0.000
118	B	234	ARG	1	0.783	0.878	30.537	0.091	0.091	0.000	0.000	0.000	0.000
119	B	235	MET	0	-0.057	-0.001	29.201	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	236	PHE	0	0.011	0.015	30.847	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	237	VAL	0	0.033	0.017	32.651	0.007	0.007	0.000	0.000	0.000	0.000
122	B	238	PHE	0	0.034	-0.001	35.183	0.001	0.001	0.000	0.000	0.000	0.000
123	B	239	GLU	-1	-0.759	-0.908	34.508	-0.068	-0.068	0.000	0.000	0.000	0.000
124	B	240	ASP	-1	-0.797	-0.883	31.445	-0.106	-0.106	0.000	0.000	0.000	0.000
125	B	241	ILE	0	-0.024	-0.009	33.931	0.000	0.000	0.000	0.000	0.000	0.000
126	B	242	LEU	0	-0.043	-0.022	34.063	0.003	0.003	0.000	0.000	0.000	0.000
127	B	243	LYS	1	0.874	0.947	29.424	0.113	0.113	0.000	0.000	0.000	0.000
128	B	244	LEU	0	-0.031	-0.002	33.116	0.000	0.000	0.000	0.000	0.000	0.000
129	B	245	ASP	-1	-0.902	-0.955	35.675	-0.072	-0.072	0.000	0.000	0.000	0.000
130	B	246	ASP	-1	-0.845	-0.944	37.741	-0.056	-0.056	0.000	0.000	0.000	0.000
131	B	247	ARG	1	0.927	0.953	41.058	0.053	0.053	0.000	0.000	0.000	0.000
132	B	248	SER	0	0.089	0.039	38.564	0.003	0.003	0.000	0.000	0.000	0.000
133	B	249	ILE	0	0.036	0.029	39.288	0.002	0.002	0.000	0.000	0.000	0.000
134	B	250	GLN	0	-0.083	-0.052	42.715	0.004	0.004	0.000	0.000	0.000	0.000
135	B	251	LEU	0	-0.026	-0.020	43.645	0.003	0.003	0.000	0.000	0.000	0.000
136	B	252	VAL	0	0.030	0.027	42.331	0.001	0.001	0.000	0.000	0.000	0.000
137	B	253	LEU	0	-0.037	-0.027	45.690	0.002	0.002	0.000	0.000	0.000	0.000
138	B	254	ARG	1	0.848	0.938	47.811	0.042	0.042	0.000	0.000	0.000	0.000
139	B	255	GLU	-1	-0.871	-0.918	48.224	-0.039	-0.039	0.000	0.000	0.000	0.000
140	B	256	VAL	0	-0.035	-0.005	47.216	0.000	0.000	0.000	0.000	0.000	0.000
141	B	257	ASP	-1	-0.879	-0.928	50.621	-0.032	-0.032	0.000	0.000	0.000	0.000
142	B	258	THR	0	-0.005	-0.030	52.367	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	259	ARG	1	0.978	0.993	53.016	0.032	0.032	0.000	0.000	0.000	0.000
144	B	260	ASP	-1	-0.877	-0.942	50.276	-0.038	-0.038	0.000	0.000	0.000	0.000
145	B	261	LEU	0	-0.009	-0.003	46.578	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	262	ALA	0	0.008	-0.007	48.296	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	263	LEU	0	-0.005	-0.017	49.504	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	264	ALA	0	0.020	0.023	44.930	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	265	LEU	0	0.014	0.001	44.046	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	266	LYS	1	0.835	0.919	45.672	0.037	0.037	0.000	0.000	0.000	0.000
151	B	267	GLY	0	-0.050	-0.012	43.831	0.000	0.000	0.000	0.000	0.000	0.000
152	B	268	ALA	0	-0.007	0.009	40.819	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	269	SER	0	-0.036	-0.025	37.645	0.003	0.003	0.000	0.000	0.000	0.000
154	B	270	ASP	-1	-0.888	-0.963	39.849	-0.048	-0.048	0.000	0.000	0.000	0.000
155	B	271	GLU	-1	-0.966	-0.978	34.524	-0.077	-0.077	0.000	0.000	0.000	0.000
156	B	272	LEU	0	0.004	0.005	38.469	0.001	0.001	0.000	0.000	0.000	0.000
157	B	273	LYS	1	0.943	0.965	39.807	0.048	0.048	0.000	0.000	0.000	0.000
158	B	274	GLU	-1	-0.903	-0.956	41.644	-0.043	-0.043	0.000	0.000	0.000	0.000
159	B	275	LYS	1	0.806	0.940	36.929	0.071	0.071	0.000	0.000	0.000	0.000
160	B	276	ILE	0	0.022	0.008	41.440	0.001	0.001	0.000	0.000	0.000	0.000
161	B	277	PHE	0	0.010	-0.015	44.327	0.003	0.003	0.000	0.000	0.000	0.000
162	B	278	LYS	1	0.885	0.959	39.154	0.060	0.060	0.000	0.000	0.000	0.000
163	B	279	ASN	0	-0.074	-0.034	41.997	0.002	0.002	0.000	0.000	0.000	0.000
164	B	280	MET	0	0.016	0.023	46.262	0.001	0.001	0.000	0.000	0.000	0.000
165	B	281	SER	0	0.003	0.002	49.845	0.001	0.001	0.000	0.000	0.000	0.000
166	B	282	LYS	1	1.037	0.998	53.062	0.028	0.028	0.000	0.000	0.000	0.000
167	B	283	ARG	1	0.931	0.958	54.603	0.026	0.026	0.000	0.000	0.000	0.000
168	B	284	ALA	0	0.024	0.011	53.509	0.000	0.000	0.000	0.000	0.000	0.000
169	B	285	ALA	0	0.066	0.036	51.122	0.000	0.000	0.000	0.000	0.000	0.000
170	B	286	ALA	0	-0.061	-0.027	52.585	0.000	0.000	0.000	0.000	0.000	0.000
171	B	287	LEU	0	0.033	0.013	55.502	0.000	0.000	0.000	0.000	0.000	0.000
172	B	288	LEU	0	0.011	0.023	48.830	0.000	0.000	0.000	0.000	0.000	0.000
173	B	289	LYS	1	0.931	0.955	50.094	0.036	0.036	0.000	0.000	0.000	0.000
174	B	290	ASP	-1	-0.865	-0.928	53.220	-0.028	-0.028	0.000	0.000	0.000	0.000
175	B	291	GLU	-1	-0.956	-0.980	54.578	-0.030	-0.030	0.000	0.000	0.000	0.000
176	B	292	LEU	0	-0.059	-0.051	49.091	0.000	0.000	0.000	0.000	0.000	0.000
177	B	293	GLU	-1	-1.001	-0.994	53.112	-0.030	-0.030	0.000	0.000	0.000	0.000
178	B	294	TYR	0	-0.032	-0.012	55.300	0.002	0.002	0.000	0.000	0.000	0.000
179	B	295	MET	0	-0.064	0.006	52.566	0.000	0.000	0.000	0.000	0.000	0.000
180	B	296	GLY	0	-0.001	-0.007	56.438	0.000	0.000	0.000	0.000	0.000	0.000
181	B	297	PRO	0	-0.022	-0.015	54.123	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	298	VAL	0	0.020	0.014	50.505	0.001	0.001	0.000	0.000	0.000	0.000
183	B	299	ARG	1	0.914	0.947	50.961	0.031	0.031	0.000	0.000	0.000	0.000
184	B	300	LEU	0	0.090	0.045	43.108	0.000	0.000	0.000	0.000	0.000	0.000
185	B	301	LYS	1	0.980	0.984	46.508	0.035	0.035	0.000	0.000	0.000	0.000
186	B	302	ASP	-1	-0.876	-0.941	47.977	-0.036	-0.036	0.000	0.000	0.000	0.000
187	B	303	VAL	0	-0.050	-0.015	44.968	0.000	0.000	0.000	0.000	0.000	0.000
188	B	304	GLU	-1	-0.904	-0.968	41.987	-0.055	-0.055	0.000	0.000	0.000	0.000
189	B	305	GLU	-1	-0.976	-0.975	44.487	-0.040	-0.040	0.000	0.000	0.000	0.000
190	B	306	ALA	0	-0.011	-0.010	47.020	0.000	0.000	0.000	0.000	0.000	0.000
191	B	307	GLN	0	-0.050	-0.036	41.523	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	308	GLN	0	-0.009	0.007	40.530	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	309	LYS	1	0.921	0.960	43.627	0.040	0.040	0.000	0.000	0.000	0.000
194	B	310	ILE	0	0.015	0.010	42.822	0.000	0.000	0.000	0.000	0.000	0.000
195	B	311	ILE	0	0.024	0.014	38.343	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	312	ASN	0	-0.018	-0.016	41.218	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	313	ILE	0	-0.018	0.004	43.431	0.000	0.000	0.000	0.000	0.000	0.000
198	B	314	ILE	0	0.004	0.005	38.350	0.000	0.000	0.000	0.000	0.000	0.000
199	B	315	ARG	1	0.911	0.961	39.014	0.056	0.056	0.000	0.000	0.000	0.000
200	B	316	ARG	1	0.875	0.931	40.369	0.044	0.044	0.000	0.000	0.000	0.000
201	B	317	LEU	0	-0.008	-0.020	42.695	0.001	0.001	0.000	0.000	0.000	0.000
202	B	318	GLU	-1	-0.942	-0.968	34.852	-0.079	-0.079	0.000	0.000	0.000	0.000
203	B	319	GLU	-1	-0.947	-0.971	39.643	-0.054	-0.054	0.000	0.000	0.000	0.000
204	B	320	ALA	0	-0.076	-0.039	41.071	0.001	0.001	0.000	0.000	0.000	0.000
205	B	321	GLY	0	-0.022	-0.003	40.323	0.002	0.002	0.000	0.000	0.000	0.000
206	B	322	GLU	-1	-0.997	-0.998	41.406	-0.044	-0.044	0.000	0.000	0.000	0.000
207	B	323	ILE	0	-0.058	-0.029	37.842	0.000	0.000	0.000	0.000	0.000	0.000
208	B	324	VAL	0	-0.007	-0.010	33.771	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	325	ILE	0	-0.036	-0.023	31.689	0.001	0.001	0.000	0.000	0.000	0.000
210	B	326	ALA	0	-0.044	-0.015	30.366	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	327	ARG	0	0.047	0.031	27.982	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:112:ACE )