FMO DATABASE

FMODB ID: LL2Q9

Calculation Name: 1FO1-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FO1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UBU9

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	224
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2560033.460989
FMO2-HF: Nuclear repulsion	2471298.197566
FMO2-HF: Total energy	-88735.263424
FMO2-MP2: Total energy	-88995.409463

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:122:ACE )

Summations of interaction energy for fragment #1(A:122: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.
-1.064	0.341	0.38	-1.005	-0.779	-0.003

Interaction energy analysis for fragmet #1(A:122:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.007

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	124	ILE	0	0.006	0.012	3.860	1.243	2.007	-0.005	-0.360	-0.399	0.000
4	A	125	PRO	0	0.011	-0.007	7.066	0.103	0.103	0.000	0.000	0.000	0.000
5	A	126	TYR	0	-0.065	-0.109	10.170	0.099	0.099	0.000	0.000	0.000	0.000
6	A	127	GLY	0	0.090	0.059	10.181	0.073	0.073	0.000	0.000	0.000	0.000
7	A	128	ARG	1	0.952	0.948	11.189	0.349	0.349	0.000	0.000	0.000	0.000
8	A	129	LYS	1	0.809	0.922	13.833	0.233	0.233	0.000	0.000	0.000	0.000
9	A	130	TYR	0	-0.020	-0.039	13.758	0.052	0.052	0.000	0.000	0.000	0.000
10	A	131	ASP	-1	-0.870	-0.935	14.272	-0.137	-0.137	0.000	0.000	0.000	0.000
11	A	132	LYS	1	0.943	0.966	11.708	0.201	0.201	0.000	0.000	0.000	0.000
12	A	133	ALA	0	0.040	0.046	13.948	0.030	0.030	0.000	0.000	0.000	0.000
13	A	134	TRP	0	0.057	0.032	15.017	0.025	0.025	0.000	0.000	0.000	0.000
14	A	135	LEU	0	-0.011	-0.008	9.352	0.015	0.015	0.000	0.000	0.000	0.000
15	A	136	LEU	0	-0.023	-0.006	11.091	0.038	0.038	0.000	0.000	0.000	0.000
16	A	137	SER	0	0.014	-0.005	12.725	0.054	0.054	0.000	0.000	0.000	0.000
17	A	138	MET	0	-0.014	0.007	14.541	0.018	0.018	0.000	0.000	0.000	0.000
18	A	139	ILE	0	0.020	-0.025	8.243	0.021	0.021	0.000	0.000	0.000	0.000
19	A	140	GLN	0	-0.007	-0.002	12.322	0.047	0.047	0.000	0.000	0.000	0.000
20	A	141	SER	0	-0.049	-0.012	14.097	0.003	0.003	0.000	0.000	0.000	0.000
21	A	142	LYS	1	0.884	0.963	14.942	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	143	CYS	0	-0.096	-0.020	11.659	0.038	0.038	0.000	0.000	0.000	0.000
23	A	144	SER	0	0.000	-0.014	13.917	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	145	VAL	0	0.029	0.012	15.722	0.034	0.034	0.000	0.000	0.000	0.000
25	A	146	PRO	0	-0.006	0.014	12.616	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	147	PHE	0	0.023	-0.010	11.752	0.059	0.059	0.000	0.000	0.000	0.000
27	A	148	THR	0	-0.018	-0.016	10.941	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	149	PRO	0	-0.037	-0.015	8.981	0.109	0.109	0.000	0.000	0.000	0.000
29	A	150	ILE	0	-0.011	-0.006	5.871	0.122	0.122	0.000	0.000	0.000	0.000
30	A	151	GLU	-1	-0.936	-0.940	7.380	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	152	PHE	0	-0.020	-0.003	7.619	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	153	HIS	0	0.048	-0.025	7.644	0.117	0.117	0.000	0.000	0.000	0.000
33	A	154	TYR	0	-0.038	0.004	8.888	-0.189	-0.189	0.000	0.000	0.000	0.000
34	A	155	GLU	-1	-0.812	-0.880	8.965	-0.934	-0.934	0.000	0.000	0.000	0.000
35	A	156	ASN	0	0.010	0.011	11.672	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	157	THR	0	-0.017	0.001	13.875	0.036	0.036	0.000	0.000	0.000	0.000
37	A	158	ARG	1	0.898	0.945	8.537	0.901	0.901	0.000	0.000	0.000	0.000
38	A	159	ALA	0	-0.017	0.009	7.938	0.146	0.146	0.000	0.000	0.000	0.000
39	A	160	NME	0	0.048	0.029	5.000	-0.649	-0.649	0.000	0.000	0.000	0.000
40	A	170	ACE	0	-0.023	-0.023	12.602	0.015	0.015	0.000	0.000	0.000	0.000
41	A	171	ALA	0	0.074	0.034	11.698	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	172	LEU	0	0.053	0.043	5.616	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	173	LYS	1	0.995	0.979	7.630	-0.838	-0.838	0.000	0.000	0.000	0.000
44	A	174	ALA	0	0.020	0.006	8.880	-0.121	-0.121	0.000	0.000	0.000	0.000
45	A	175	VAL	0	0.022	0.005	9.123	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	176	ASN	0	0.036	0.017	9.440	-0.150	-0.150	0.000	0.000	0.000	0.000
47	A	177	TYR	0	-0.004	-0.014	10.991	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	178	LYN	0	0.037	0.038	13.050	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	179	ILE	0	-0.059	-0.022	12.433	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	180	LEU	0	-0.006	-0.026	15.796	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	181	ASP	-1	-0.719	-0.825	17.050	-0.146	-0.146	0.000	0.000	0.000	0.000
52	A	182	ARG	1	0.912	0.960	19.416	0.075	0.075	0.000	0.000	0.000	0.000
53	A	183	GLU	-1	-0.894	-0.964	21.398	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	184	ASN	0	-0.070	-0.036	22.390	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	185	ARG	1	0.958	1.004	16.870	0.186	0.186	0.000	0.000	0.000	0.000
56	A	186	ARG	1	0.905	0.955	16.252	0.019	0.019	0.000	0.000	0.000	0.000
57	A	187	ILE	0	-0.031	0.006	10.508	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	188	SER	0	-0.049	-0.016	9.845	0.037	0.037	0.000	0.000	0.000	0.000
59	A	189	ILE	0	0.020	-0.022	5.113	-0.141	-0.141	0.000	0.000	0.000	0.000
60	A	190	ILE	0	-0.004	-0.003	5.385	0.351	0.351	0.000	0.000	0.000	0.000
61	A	191	ILE	0	-0.028	-0.004	2.590	-1.421	-0.786	0.385	-0.657	-0.363	-0.003
62	A	192	NME	0	0.015	0.015	3.668	-0.424	-0.418	0.000	0.012	-0.017	0.000
63	A	202	ACE	0	-0.028	-0.025	20.853	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	203	GLU	-1	-0.939	-0.973	21.744	0.014	0.014	0.000	0.000	0.000	0.000
65	A	204	LEU	0	0.017	0.013	22.485	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	205	LYS	1	0.891	0.951	25.346	0.019	0.019	0.000	0.000	0.000	0.000
67	A	206	PRO	0	0.070	0.010	27.643	0.002	0.002	0.000	0.000	0.000	0.000
68	A	207	GLU	-1	-0.841	-0.927	28.701	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	208	GLN	0	0.022	0.016	21.907	0.000	0.000	0.000	0.000	0.000	0.000
70	A	209	VAL	0	-0.006	0.009	26.603	0.007	0.007	0.000	0.000	0.000	0.000
71	A	210	GLU	-1	-0.873	-0.944	28.622	0.017	0.017	0.000	0.000	0.000	0.000
72	A	211	GLN	0	0.065	0.050	25.978	0.007	0.007	0.000	0.000	0.000	0.000
73	A	212	LEU	0	-0.024	-0.005	24.606	0.005	0.005	0.000	0.000	0.000	0.000
74	A	213	LYS	1	0.897	0.943	26.963	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	214	LEU	0	-0.004	0.008	29.125	0.002	0.002	0.000	0.000	0.000	0.000
76	A	215	ILE	0	0.011	0.004	24.650	0.002	0.002	0.000	0.000	0.000	0.000
77	A	216	MET	0	-0.045	-0.020	27.762	0.004	0.004	0.000	0.000	0.000	0.000
78	A	217	SER	0	-0.017	-0.009	29.582	0.001	0.001	0.000	0.000	0.000	0.000
79	A	218	LYS	1	0.896	0.960	29.219	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	219	ARG	1	0.760	0.872	22.651	-0.090	-0.090	0.000	0.000	0.000	0.000
81	A	220	TYR	0	0.000	0.011	30.458	0.003	0.003	0.000	0.000	0.000	0.000
82	A	221	ASP	-1	-0.799	-0.877	33.971	0.041	0.041	0.000	0.000	0.000	0.000
83	A	222	GLY	0	-0.036	-0.028	36.665	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	223	SER	0	-0.107	-0.065	39.605	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	224	GLN	0	0.032	0.012	38.972	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	225	GLN	0	-0.043	-0.016	39.197	0.000	0.000	0.000	0.000	0.000	0.000
87	A	226	VAL	0	0.011	-0.010	33.724	0.002	0.002	0.000	0.000	0.000	0.000
88	A	227	LEU	0	0.018	0.013	30.761	0.000	0.000	0.000	0.000	0.000	0.000
89	A	228	ASP	-1	-0.858	-0.948	27.953	0.095	0.095	0.000	0.000	0.000	0.000
90	A	229	LEU	0	-0.022	-0.025	26.113	0.000	0.000	0.000	0.000	0.000	0.000
91	A	230	LYS	1	0.943	0.978	23.505	-0.111	-0.111	0.000	0.000	0.000	0.000
92	A	231	GLY	0	0.014	0.006	20.412	0.002	0.002	0.000	0.000	0.000	0.000
93	A	232	LEU	0	-0.029	-0.002	20.133	0.003	0.003	0.000	0.000	0.000	0.000
94	A	233	ARG	1	0.772	0.831	13.080	-0.193	-0.193	0.000	0.000	0.000	0.000
95	A	234	SER	0	-0.024	-0.022	15.662	0.004	0.004	0.000	0.000	0.000	0.000
96	A	235	ASP	-1	-0.768	-0.876	16.964	0.074	0.074	0.000	0.000	0.000	0.000
97	A	236	PRO	0	0.020	0.008	19.052	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	237	ASP	-1	-0.843	-0.914	19.565	0.041	0.041	0.000	0.000	0.000	0.000
99	A	238	LEU	0	-0.039	-0.013	20.285	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	239	VAL	0	-0.011	0.004	14.727	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	240	ALA	0	-0.056	-0.019	17.227	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	241	GLN	0	-0.096	-0.093	19.065	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	242	ASN	0	-0.074	-0.035	15.844	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	243	ILE	0	-0.086	-0.040	18.068	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	244	ASP	-1	-0.755	-0.823	14.927	0.150	0.150	0.000	0.000	0.000	0.000
106	A	245	VAL	0	0.021	0.008	17.653	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	246	VAL	0	-0.026	-0.023	16.178	0.020	0.020	0.000	0.000	0.000	0.000
108	A	247	LEU	0	0.109	0.039	19.127	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	248	ASN	0	-0.097	-0.027	17.547	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	249	ARG	1	0.983	0.973	17.024	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	250	ARG	1	1.024	1.020	22.125	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	251	SER	0	-0.026	-0.017	24.341	0.001	0.001	0.000	0.000	0.000	0.000
113	A	252	CYS	0	0.057	0.036	22.069	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	253	MET	0	0.014	0.023	24.559	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	254	ALA	0	-0.032	-0.017	26.706	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	255	ALA	0	0.008	0.003	26.996	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	256	THR	0	0.027	-0.009	26.346	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	257	LEU	0	0.016	0.003	29.025	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	258	ARG	1	0.846	0.942	31.783	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	259	ILE	0	0.007	0.005	29.650	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	260	ILE	0	0.005	-0.006	31.362	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	261	GLU	-1	-0.896	-0.947	34.890	0.024	0.024	0.000	0.000	0.000	0.000
123	A	262	GLU	-1	-0.929	-0.976	36.085	0.017	0.017	0.000	0.000	0.000	0.000
124	A	263	ASN	0	-0.082	-0.052	35.666	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	264	ILE	0	-0.059	-0.018	34.227	0.000	0.000	0.000	0.000	0.000	0.000
126	A	265	PRO	0	0.036	0.015	38.664	0.002	0.002	0.000	0.000	0.000	0.000
127	A	266	GLU	-1	-0.931	-0.965	41.369	0.028	0.028	0.000	0.000	0.000	0.000
128	A	267	LEU	0	-0.081	-0.013	34.778	0.002	0.002	0.000	0.000	0.000	0.000
129	A	268	LEU	0	0.025	0.022	39.250	0.000	0.000	0.000	0.000	0.000	0.000
130	A	269	SER	0	-0.018	0.001	35.861	0.003	0.003	0.000	0.000	0.000	0.000
131	A	270	LEU	0	0.065	0.022	30.392	0.000	0.000	0.000	0.000	0.000	0.000
132	A	271	ASN	0	0.015	0.025	28.319	0.006	0.006	0.000	0.000	0.000	0.000
133	A	272	LEU	0	0.057	0.015	26.820	0.001	0.001	0.000	0.000	0.000	0.000
134	A	273	SER	0	-0.026	0.018	25.743	0.012	0.012	0.000	0.000	0.000	0.000
135	A	274	ASN	0	-0.013	-0.021	20.650	0.004	0.004	0.000	0.000	0.000	0.000
136	A	275	ASN	0	-0.048	-0.041	20.482	0.015	0.015	0.000	0.000	0.000	0.000
137	A	276	ARG	1	0.905	0.950	14.441	-0.343	-0.343	0.000	0.000	0.000	0.000
138	A	277	LEU	0	0.005	0.007	20.033	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	278	TYR	0	0.020	-0.009	20.747	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	279	ARG	1	0.944	0.976	24.457	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	280	LEU	0	0.048	0.018	26.751	0.000	0.000	0.000	0.000	0.000	0.000
142	A	281	ASP	-1	-0.944	-0.984	29.476	0.057	0.057	0.000	0.000	0.000	0.000
143	A	282	ASP	-1	-0.887	-0.951	26.311	0.059	0.059	0.000	0.000	0.000	0.000
144	A	283	MET	0	-0.018	-0.021	29.489	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	284	SER	0	0.051	0.039	31.632	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	285	SER	0	-0.065	-0.033	33.975	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	286	ILE	0	0.041	0.021	33.413	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	287	VAL	0	-0.024	-0.018	35.862	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	288	GLN	0	-0.061	-0.022	39.040	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	289	LYS	1	0.860	0.921	34.377	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	290	ALA	0	0.020	0.027	36.869	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	291	PRO	0	0.004	0.006	38.911	0.002	0.002	0.000	0.000	0.000	0.000
153	A	292	ASN	0	-0.051	-0.033	42.428	0.000	0.000	0.000	0.000	0.000	0.000
154	A	293	LEU	0	0.021	0.028	35.465	0.001	0.001	0.000	0.000	0.000	0.000
155	A	294	LYS	1	0.883	0.928	39.836	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	295	ILE	0	0.020	0.025	35.708	0.001	0.001	0.000	0.000	0.000	0.000
157	A	296	LEU	0	0.026	0.020	32.197	0.001	0.001	0.000	0.000	0.000	0.000
158	A	297	ASN	0	0.054	0.010	29.221	0.009	0.009	0.000	0.000	0.000	0.000
159	A	298	LEU	0	0.050	0.007	28.468	0.003	0.003	0.000	0.000	0.000	0.000
160	A	299	SER	0	-0.025	0.008	27.390	0.009	0.009	0.000	0.000	0.000	0.000
161	A	300	GLY	0	0.053	0.023	24.053	0.004	0.004	0.000	0.000	0.000	0.000
162	A	301	ASN	0	-0.110	-0.057	22.541	0.023	0.023	0.000	0.000	0.000	0.000
163	A	302	GLU	-1	-0.936	-0.977	18.316	0.250	0.250	0.000	0.000	0.000	0.000
164	A	303	LEU	0	-0.006	0.002	23.068	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	304	LYS	1	0.945	0.962	22.137	-0.143	-0.143	0.000	0.000	0.000	0.000
166	A	305	SER	0	-0.028	-0.012	27.657	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	306	GLU	-1	-0.768	-0.897	31.306	0.063	0.063	0.000	0.000	0.000	0.000
168	A	307	ARG	1	0.959	0.983	31.336	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	308	GLU	-1	-0.904	-0.946	29.040	0.075	0.075	0.000	0.000	0.000	0.000
170	A	309	LEU	0	0.007	-0.006	32.331	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	310	ASP	-1	-0.825	-0.930	34.785	0.048	0.048	0.000	0.000	0.000	0.000
172	A	311	LYS	1	0.829	0.921	32.736	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	312	ILE	0	0.022	0.007	33.507	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	313	LYS	1	0.919	0.976	36.739	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	314	GLY	0	-0.028	0.001	40.015	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	315	LEU	0	0.022	0.024	36.117	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	316	LYS	1	0.928	0.969	40.579	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	317	LEU	0	-0.041	-0.021	36.834	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	318	GLU	-1	-0.922	-0.976	41.174	0.037	0.037	0.000	0.000	0.000	0.000
180	A	319	GLU	-1	-0.854	-0.906	37.277	0.058	0.058	0.000	0.000	0.000	0.000
181	A	320	LEU	0	-0.016	-0.001	34.051	0.001	0.001	0.000	0.000	0.000	0.000
182	A	321	TRP	0	-0.055	-0.005	31.831	0.004	0.004	0.000	0.000	0.000	0.000
183	A	322	LEU	0	-0.017	-0.023	30.773	0.003	0.003	0.000	0.000	0.000	0.000
184	A	323	ASP	-1	-0.905	-0.945	29.536	0.116	0.116	0.000	0.000	0.000	0.000
185	A	324	GLY	0	0.080	0.024	26.626	0.006	0.006	0.000	0.000	0.000	0.000
186	A	325	ASN	0	-0.055	-0.007	25.302	0.020	0.020	0.000	0.000	0.000	0.000
187	A	326	SER	0	0.062	0.026	24.957	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	327	LEU	0	-0.007	-0.010	26.867	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	328	CYS	0	-0.054	-0.041	29.692	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	329	ASP	-1	-0.936	-0.939	28.522	0.113	0.113	0.000	0.000	0.000	0.000
191	A	330	THR	0	-0.068	-0.039	31.216	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	331	PHE	0	-0.052	-0.014	32.978	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	332	ARG	1	0.928	0.966	35.977	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	333	ASP	-1	-0.805	-0.891	38.496	0.055	0.055	0.000	0.000	0.000	0.000
195	A	334	GLN	0	0.127	0.049	39.339	0.003	0.003	0.000	0.000	0.000	0.000
196	A	335	SER	0	-0.013	-0.016	40.331	0.000	0.000	0.000	0.000	0.000	0.000
197	A	336	THR	0	-0.053	-0.028	40.587	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	337	TYR	0	-0.053	-0.046	34.839	0.000	0.000	0.000	0.000	0.000	0.000
199	A	338	ILE	0	0.026	0.007	39.130	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	339	SER	0	-0.034	-0.029	41.322	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	340	ALA	0	0.009	0.013	39.159	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	341	ILE	0	-0.014	-0.011	35.843	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	342	ARG	1	0.853	0.885	39.514	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	343	GLU	-1	-0.939	-0.945	41.934	0.038	0.038	0.000	0.000	0.000	0.000
205	A	344	ARG	1	0.721	0.848	38.199	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	345	PHE	0	-0.017	-0.007	37.121	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	346	PRO	0	0.038	0.014	42.537	0.000	0.000	0.000	0.000	0.000	0.000
208	A	347	LYS	1	0.897	0.939	45.686	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	348	LEU	0	-0.011	0.019	39.452	0.000	0.000	0.000	0.000	0.000	0.000
210	A	349	LEU	0	-0.031	-0.019	43.178	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	350	ARG	1	0.889	0.939	40.092	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	351	LEU	0	-0.031	-0.020	36.628	0.000	0.000	0.000	0.000	0.000	0.000
213	A	352	ASP	-1	-0.716	-0.864	33.806	0.082	0.082	0.000	0.000	0.000	0.000
214	A	353	GLY	0	-0.023	-0.006	35.498	0.001	0.001	0.000	0.000	0.000	0.000
215	A	354	HIS	0	-0.016	0.003	37.252	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	355	GLU	-1	-0.950	-0.974	40.676	0.045	0.045	0.000	0.000	0.000	0.000
217	A	356	LEU	0	-0.025	0.004	41.804	0.000	0.000	0.000	0.000	0.000	0.000
218	A	357	PRO	0	0.058	0.031	45.370	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	358	PRO	0	0.043	0.029	48.783	0.001	0.001	0.000	0.000	0.000	0.000
220	A	359	PRO	0	-0.025	-0.025	48.999	0.000	0.000	0.000	0.000	0.000	0.000
221	A	360	ILE	0	0.013	0.011	51.246	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	361	ALA	0	-0.032	-0.009	54.218	0.000	0.000	0.000	0.000	0.000	0.000
223	A	362	PHE	0	0.018	0.009	54.747	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	363	NME	0	-0.007	0.006	58.002	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:122:ACE )