FMO DATABASE

FMODB ID: YY4V2

Calculation Name: 3AJC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AJC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY63

Base Structure: X-ray

Registration Date: 2023-06-19

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2338367.122551
FMO2-HF: Nuclear repulsion	2255124.663918
FMO2-HF: Total energy	-83242.458634
FMO2-MP2: Total energy	-83487.363609

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:105:VAL)

Summations of interaction energy for fragment #1(A:105:VAL)

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.
-2.41	0.329	0.025	-1.246	-1.517	0.004

Interaction energy analysis for fragmet #1(A:105:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / 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	107	PRO	0	0.025	-0.002	3.577	-1.926	0.440	0.016	-1.195	-1.187	0.004
4	A	108	PHE	0	0.023	-0.001	5.282	0.234	0.312	-0.001	-0.003	-0.073	0.000
5	A	109	SER	0	0.010	0.014	3.561	0.176	0.471	0.010	-0.048	-0.257	0.000
6	A	110	PHE	0	0.013	0.008	5.497	0.235	0.235	0.000	0.000	0.000	0.000
7	A	111	VAL	0	-0.008	0.000	7.552	0.142	0.142	0.000	0.000	0.000	0.000
8	A	112	ARG	1	0.837	0.901	9.397	0.176	0.176	0.000	0.000	0.000	0.000
9	A	113	ASP	-1	-0.929	-0.952	8.411	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	114	THR	0	-0.065	-0.028	11.632	0.012	0.012	0.000	0.000	0.000	0.000
11	A	115	ASP	-1	-0.873	-0.938	14.004	-0.152	-0.152	0.000	0.000	0.000	0.000
12	A	116	PRO	0	-0.007	-0.006	17.805	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	117	VAL	0	0.031	-0.001	19.363	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	118	GLN	0	-0.010	-0.003	19.287	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	119	LEU	0	0.006	0.015	14.646	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	120	VAL	0	0.020	0.006	17.952	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	121	ASN	0	-0.034	-0.021	20.881	0.003	0.003	0.000	0.000	0.000	0.000
18	A	122	PHE	0	-0.001	-0.010	17.888	0.007	0.007	0.000	0.000	0.000	0.000
19	A	123	LEU	0	0.010	0.007	16.123	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	124	GLN	0	-0.022	-0.010	20.056	0.011	0.011	0.000	0.000	0.000	0.000
21	A	125	SER	0	-0.065	-0.022	22.491	0.015	0.015	0.000	0.000	0.000	0.000
22	A	126	GLU	-1	-0.849	-0.903	18.162	-0.349	-0.349	0.000	0.000	0.000	0.000
23	A	127	HIS	0	0.001	0.004	21.432	0.010	0.010	0.000	0.000	0.000	0.000
24	A	128	PRO	0	0.037	-0.002	21.103	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	129	GLN	0	0.028	0.029	19.768	0.015	0.015	0.000	0.000	0.000	0.000
26	A	130	THR	0	-0.013	-0.024	16.150	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	131	ILE	0	0.012	0.015	16.400	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	132	ALA	0	0.003	0.004	17.150	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	133	VAL	0	-0.007	-0.008	13.005	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	134	VAL	0	0.006	0.012	12.380	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	135	LEU	0	0.010	0.001	12.648	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	136	SER	0	-0.071	-0.036	14.248	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	137	TYR	0	0.003	-0.013	8.613	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	138	LEU	0	-0.050	-0.003	9.342	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	139	ASP	-1	-0.811	-0.914	11.323	-0.166	-0.166	0.000	0.000	0.000	0.000
36	A	140	PRO	0	0.061	0.032	13.170	0.006	0.006	0.000	0.000	0.000	0.000
37	A	141	PRO	0	0.036	0.019	16.221	0.001	0.001	0.000	0.000	0.000	0.000
38	A	142	VAL	0	-0.011	-0.001	13.762	0.004	0.004	0.000	0.000	0.000	0.000
39	A	143	ALA	0	-0.010	-0.010	15.451	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	144	ALA	0	0.042	0.020	16.984	0.004	0.004	0.000	0.000	0.000	0.000
41	A	145	GLN	0	-0.030	-0.014	19.063	0.005	0.005	0.000	0.000	0.000	0.000
42	A	146	ILE	0	-0.034	-0.022	15.598	0.006	0.006	0.000	0.000	0.000	0.000
43	A	147	LEU	0	-0.037	-0.018	20.115	0.007	0.007	0.000	0.000	0.000	0.000
44	A	148	GLY	0	0.022	0.004	22.254	0.009	0.009	0.000	0.000	0.000	0.000
45	A	149	ALA	0	-0.046	-0.011	22.964	0.013	0.013	0.000	0.000	0.000	0.000
46	A	150	LEU	0	-0.032	-0.009	20.908	0.001	0.001	0.000	0.000	0.000	0.000
47	A	151	PRO	0	0.011	0.010	25.105	0.009	0.009	0.000	0.000	0.000	0.000
48	A	152	GLU	-1	-0.783	-0.863	28.205	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	153	GLU	-1	-0.929	-0.974	30.129	-0.129	-0.129	0.000	0.000	0.000	0.000
50	A	154	LEU	0	-0.038	-0.019	24.615	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	155	GLN	0	-0.013	-0.004	25.725	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	156	THR	0	0.066	0.024	25.982	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	157	GLU	-1	-0.811	-0.905	27.240	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	158	VAL	0	-0.012	0.003	21.006	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	159	LEU	0	0.004	0.014	22.550	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	160	LYS	1	0.890	0.943	23.852	0.143	0.143	0.000	0.000	0.000	0.000
57	A	161	ARG	1	0.905	0.929	22.047	0.237	0.237	0.000	0.000	0.000	0.000
58	A	162	ILE	0	-0.018	0.007	18.632	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	163	ALA	0	-0.003	0.003	20.659	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	164	LEU	0	-0.022	-0.025	23.453	0.006	0.006	0.000	0.000	0.000	0.000
61	A	165	LEU	0	-0.034	0.010	15.894	0.001	0.001	0.000	0.000	0.000	0.000
62	A	166	GLU	-1	-0.817	-0.907	16.923	-0.461	-0.461	0.000	0.000	0.000	0.000
63	A	167	ARG	1	0.738	0.815	21.303	0.205	0.205	0.000	0.000	0.000	0.000
64	A	168	THR	0	-0.029	-0.027	23.128	0.029	0.029	0.000	0.000	0.000	0.000
65	A	169	SER	0	0.013	0.005	25.983	0.020	0.020	0.000	0.000	0.000	0.000
66	A	173	VAL	0	0.054	0.017	27.434	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	174	LYS	1	0.862	0.911	28.101	0.157	0.157	0.000	0.000	0.000	0.000
68	A	175	GLU	-1	-0.834	-0.868	22.352	-0.311	-0.311	0.000	0.000	0.000	0.000
69	A	176	ILE	0	0.024	0.014	23.269	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	177	GLU	-1	-0.847	-0.902	24.065	-0.169	-0.169	0.000	0.000	0.000	0.000
71	A	178	ARG	1	0.893	0.937	22.702	0.266	0.266	0.000	0.000	0.000	0.000
72	A	179	ASN	0	-0.002	-0.010	19.250	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	180	LEU	0	-0.003	0.009	19.935	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	181	GLU	-1	-0.878	-0.953	22.086	-0.196	-0.196	0.000	0.000	0.000	0.000
75	A	182	LYS	1	0.854	0.941	16.464	0.472	0.472	0.000	0.000	0.000	0.000
76	A	183	LYS	1	0.807	0.893	15.983	0.414	0.414	0.000	0.000	0.000	0.000
77	A	184	ILE	0	-0.030	-0.001	18.636	0.019	0.019	0.000	0.000	0.000	0.000
78	A	185	SER	0	-0.072	-0.049	20.593	0.017	0.017	0.000	0.000	0.000	0.000
79	A	186	GLY	0	-0.041	-0.010	14.441	0.008	0.008	0.000	0.000	0.000	0.000
80	A	195	VAL	0	0.016	0.010	12.092	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	196	GLY	0	-0.003	-0.013	14.723	0.044	0.044	0.000	0.000	0.000	0.000
82	A	197	GLY	0	-0.012	0.013	17.422	0.017	0.017	0.000	0.000	0.000	0.000
83	A	198	ILE	0	-0.003	-0.012	20.795	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	199	ASP	-1	-0.809	-0.883	20.066	-0.168	-0.168	0.000	0.000	0.000	0.000
85	A	200	THR	0	0.007	-0.002	16.436	0.001	0.001	0.000	0.000	0.000	0.000
86	A	201	ALA	0	0.003	-0.005	18.874	0.005	0.005	0.000	0.000	0.000	0.000
87	A	202	ALA	0	0.021	0.012	21.976	0.014	0.014	0.000	0.000	0.000	0.000
88	A	203	GLU	-1	-0.912	-0.960	18.041	-0.161	-0.161	0.000	0.000	0.000	0.000
89	A	204	ILE	0	-0.035	-0.016	17.394	0.011	0.011	0.000	0.000	0.000	0.000
90	A	205	MET	0	-0.020	-0.016	21.097	0.012	0.012	0.000	0.000	0.000	0.000
91	A	206	ASN	0	-0.052	-0.044	23.937	0.011	0.011	0.000	0.000	0.000	0.000
92	A	207	ASN	0	-0.087	-0.050	20.999	0.024	0.024	0.000	0.000	0.000	0.000
93	A	208	LEU	0	-0.014	0.013	23.339	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	209	ASP	-1	-0.829	-0.851	25.489	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	210	ARG	1	0.983	0.964	28.736	0.054	0.054	0.000	0.000	0.000	0.000
96	A	211	THR	0	-0.022	-0.032	31.596	0.003	0.003	0.000	0.000	0.000	0.000
97	A	212	THR	0	-0.026	-0.046	27.483	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	213	GLU	-1	-0.825	-0.891	28.669	-0.095	-0.095	0.000	0.000	0.000	0.000
99	A	214	LYS	1	0.829	0.888	29.749	0.079	0.079	0.000	0.000	0.000	0.000
100	A	215	LYS	1	0.855	0.914	31.997	0.097	0.097	0.000	0.000	0.000	0.000
101	A	216	ILE	0	0.004	0.007	26.582	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	217	MET	0	-0.008	0.010	30.417	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	218	ASP	-1	-0.899	-0.959	32.353	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	219	LYS	1	0.817	0.899	32.259	0.132	0.132	0.000	0.000	0.000	0.000
105	A	220	LEU	0	-0.030	-0.021	28.736	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	221	VAL	0	-0.017	-0.014	33.441	0.001	0.001	0.000	0.000	0.000	0.000
107	A	222	GLN	0	-0.049	-0.013	36.649	0.005	0.005	0.000	0.000	0.000	0.000
108	A	223	GLU	-1	-0.891	-0.957	34.333	-0.120	-0.120	0.000	0.000	0.000	0.000
109	A	224	ASN	0	-0.098	-0.053	32.422	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	225	PRO	0	0.072	0.033	33.751	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	226	GLU	-1	-0.894	-0.943	33.868	-0.097	-0.097	0.000	0.000	0.000	0.000
112	A	227	LEU	0	-0.019	-0.006	27.231	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	228	ALA	0	-0.008	-0.013	29.943	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	229	ASP	-1	-0.781	-0.881	31.817	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	230	GLU	-1	-0.755	-0.845	28.220	-0.156	-0.156	0.000	0.000	0.000	0.000
116	A	231	ILE	0	-0.010	-0.020	26.045	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	232	ARG	1	0.813	0.890	27.969	0.093	0.093	0.000	0.000	0.000	0.000
118	A	233	ARG	1	0.750	0.840	30.611	0.091	0.091	0.000	0.000	0.000	0.000
119	A	234	ARG	1	0.777	0.872	23.982	0.147	0.147	0.000	0.000	0.000	0.000
120	A	235	MET	0	-0.039	-0.002	25.755	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	236	PHE	0	0.011	0.037	27.331	0.008	0.008	0.000	0.000	0.000	0.000
122	A	237	VAL	0	0.033	0.007	25.612	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	238	PHE	0	0.069	0.017	27.939	0.005	0.005	0.000	0.000	0.000	0.000
124	A	239	GLU	-1	-0.734	-0.858	29.909	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	240	ASP	-1	-0.831	-0.898	30.952	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	241	ILE	0	0.019	0.012	32.733	0.000	0.000	0.000	0.000	0.000	0.000
127	A	242	LEU	0	-0.032	-0.018	35.602	0.002	0.002	0.000	0.000	0.000	0.000
128	A	243	LYS	1	0.813	0.894	34.086	0.045	0.045	0.000	0.000	0.000	0.000
129	A	244	LEU	0	0.020	0.039	35.816	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	245	ASP	-1	-0.764	-0.867	39.367	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	246	ASP	-1	-0.772	-0.879	42.268	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	247	ARG	1	0.823	0.900	44.026	0.018	0.018	0.000	0.000	0.000	0.000
133	A	248	SER	0	0.065	0.011	40.153	0.000	0.000	0.000	0.000	0.000	0.000
134	A	249	ILE	0	-0.035	-0.006	38.941	0.000	0.000	0.000	0.000	0.000	0.000
135	A	250	GLN	0	-0.028	-0.027	40.284	0.001	0.001	0.000	0.000	0.000	0.000
136	A	251	LEU	0	-0.061	-0.020	40.571	0.002	0.002	0.000	0.000	0.000	0.000
137	A	252	VAL	0	0.050	0.019	35.359	0.000	0.000	0.000	0.000	0.000	0.000
138	A	253	LEU	0	-0.031	-0.023	37.552	0.002	0.002	0.000	0.000	0.000	0.000
139	A	254	ARG	1	0.727	0.863	39.384	0.026	0.026	0.000	0.000	0.000	0.000
140	A	255	GLU	-1	-0.807	-0.862	36.179	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	256	VAL	0	-0.018	0.001	33.180	0.000	0.000	0.000	0.000	0.000	0.000
142	A	257	ASH	0	-0.082	-0.069	31.826	0.005	0.005	0.000	0.000	0.000	0.000
143	A	258	THR	0	0.036	0.001	34.701	0.000	0.000	0.000	0.000	0.000	0.000
144	A	259	ARG	1	0.909	0.954	29.955	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	260	ASP	-1	-0.729	-0.825	28.926	0.020	0.020	0.000	0.000	0.000	0.000
146	A	261	LEU	0	0.025	0.009	30.980	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	262	ALA	0	-0.006	-0.016	33.416	0.000	0.000	0.000	0.000	0.000	0.000
148	A	263	LEU	0	-0.032	-0.017	27.228	0.003	0.003	0.000	0.000	0.000	0.000
149	A	264	ALA	0	0.022	0.014	28.892	0.002	0.002	0.000	0.000	0.000	0.000
150	A	265	LEU	0	0.005	-0.001	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	266	LYS	1	0.839	0.921	30.084	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	267	GLY	0	-0.012	0.004	28.146	0.006	0.006	0.000	0.000	0.000	0.000
153	A	268	ALA	0	0.009	0.027	29.034	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	269	SER	0	-0.015	-0.047	31.828	0.006	0.006	0.000	0.000	0.000	0.000
155	A	270	ASP	-1	-0.857	-0.935	34.486	0.016	0.016	0.000	0.000	0.000	0.000
156	A	271	GLU	-1	-0.926	-0.953	37.901	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	272	LEU	0	0.018	0.013	33.310	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	273	LYS	1	0.781	0.873	34.611	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	274	GLU	-1	-0.898	-0.951	38.022	0.004	0.004	0.000	0.000	0.000	0.000
160	A	275	LYS	1	0.761	0.885	39.657	0.021	0.021	0.000	0.000	0.000	0.000
161	A	276	ILE	0	0.046	0.027	35.381	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	277	PHE	0	0.000	-0.020	39.874	0.001	0.001	0.000	0.000	0.000	0.000
163	A	278	LYS	1	0.766	0.879	42.333	0.010	0.010	0.000	0.000	0.000	0.000
164	A	279	ASN	0	-0.039	-0.030	42.571	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	280	MET	0	-0.016	0.029	39.987	0.000	0.000	0.000	0.000	0.000	0.000
166	A	281	SER	0	-0.012	-0.007	44.132	0.001	0.001	0.000	0.000	0.000	0.000
167	A	282	LYS	1	1.006	0.977	46.066	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	283	ARG	1	0.990	0.995	45.916	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	284	ALA	0	0.010	0.013	42.211	0.002	0.002	0.000	0.000	0.000	0.000
170	A	285	ALA	0	0.047	0.019	42.379	0.002	0.002	0.000	0.000	0.000	0.000
171	A	286	ALA	0	-0.033	-0.009	43.539	0.002	0.002	0.000	0.000	0.000	0.000
172	A	287	LEU	0	0.040	0.009	41.402	0.002	0.002	0.000	0.000	0.000	0.000
173	A	288	LEU	0	0.001	0.000	36.803	0.003	0.003	0.000	0.000	0.000	0.000
174	A	289	LYS	1	0.926	0.974	39.214	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	290	ASP	-1	-0.865	-0.929	40.868	0.030	0.030	0.000	0.000	0.000	0.000
176	A	291	GLU	-1	-0.836	-0.912	34.516	0.048	0.048	0.000	0.000	0.000	0.000
177	A	292	LEU	0	-0.043	-0.035	35.017	0.005	0.005	0.000	0.000	0.000	0.000
178	A	293	GLU	-1	-0.996	-0.996	37.036	0.034	0.034	0.000	0.000	0.000	0.000
179	A	294	TYR	0	-0.063	-0.029	38.332	0.004	0.004	0.000	0.000	0.000	0.000
180	A	295	MET	0	-0.087	-0.011	31.699	0.005	0.005	0.000	0.000	0.000	0.000
181	A	296	GLY	0	0.015	0.017	32.910	0.007	0.007	0.000	0.000	0.000	0.000
182	A	297	PRO	0	-0.047	-0.046	29.413	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	298	VAL	0	0.002	0.011	26.875	0.000	0.000	0.000	0.000	0.000	0.000
184	A	299	ARG	1	0.892	0.945	20.769	-0.186	-0.186	0.000	0.000	0.000	0.000
185	A	300	LEU	0	0.046	0.021	20.052	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	301	LYN	0	0.053	0.012	17.766	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	302	ASP	-1	-0.795	-0.902	20.497	0.090	0.090	0.000	0.000	0.000	0.000
188	A	303	VAL	0	-0.026	-0.013	23.797	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	304	GLU	-1	-0.905	-0.944	20.036	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	305	GLU	-1	-0.898	-0.949	21.429	0.017	0.017	0.000	0.000	0.000	0.000
191	A	306	ALA	0	-0.013	0.003	23.088	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	307	GLN	0	-0.046	-0.036	25.761	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	308	GLN	0	0.049	0.025	21.338	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	309	LYS	1	0.773	0.873	25.056	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	310	ILE	0	-0.008	-0.004	27.430	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	311	ILE	0	0.023	0.021	26.079	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	312	ASN	0	-0.035	-0.025	24.532	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	313	ILE	0	-0.064	-0.017	28.674	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	314	ILE	0	0.019	0.001	32.013	0.000	0.000	0.000	0.000	0.000	0.000
200	A	315	ARG	1	0.930	0.958	26.412	0.091	0.091	0.000	0.000	0.000	0.000
201	A	316	ARG	1	0.828	0.889	32.017	0.034	0.034	0.000	0.000	0.000	0.000
202	A	317	LEU	0	-0.021	-0.011	33.679	0.001	0.001	0.000	0.000	0.000	0.000
203	A	318	GLU	-1	-0.864	-0.917	33.047	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	319	GLU	-1	-0.849	-0.903	31.886	-0.089	-0.089	0.000	0.000	0.000	0.000
205	A	320	ALA	0	-0.078	-0.034	35.995	0.000	0.000	0.000	0.000	0.000	0.000
206	A	321	GLY	0	-0.024	-0.003	38.976	0.003	0.003	0.000	0.000	0.000	0.000
207	A	322	GLU	-1	-0.905	-0.954	40.455	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	323	ILE	0	-0.046	-0.018	36.505	0.004	0.004	0.000	0.000	0.000	0.000
209	A	324	VAL	0	-0.014	-0.009	40.323	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	325	ILE	0	-0.006	0.002	37.227	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:105:VAL)