FMO DATABASE

FMODB ID: Z67QN

Calculation Name: 1O63-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O63

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0D2

Base Structure: X-ray

Registration Date: 2023-06-22

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2264138.411249
FMO2-HF: Nuclear repulsion	2183940.773499
FMO2-HF: Total energy	-80197.63775
FMO2-MP2: Total energy	-80432.156543

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:2:LEU)

Summations of interaction energy for fragment #1(A:2: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.
-35.294	-19.482	23.17	-15.358	-23.624	-0.103

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / 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	4	LEU	0	0.053	0.014	2.742	-1.700	0.784	0.698	-1.124	-2.059	0.005
4	A	5	ALA	0	-0.034	-0.009	5.309	-0.007	0.039	-0.001	-0.002	-0.043	0.000
5	A	6	ILE	0	0.020	-0.015	7.996	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.016	0.005	11.143	0.042	0.042	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.821	0.894	14.805	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.047	-0.029	17.442	0.016	0.016	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.847	0.880	20.150	0.063	0.063	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.035	0.007	16.762	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.855	-0.918	15.304	-0.144	-0.144	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.886	-0.965	15.557	-0.209	-0.209	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.927	0.974	16.540	0.155	0.155	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.000	0.004	10.697	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	16	MET	0	0.001	0.003	11.614	-0.100	-0.100	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.027	-0.018	13.112	-0.068	-0.068	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.013	-0.012	11.298	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.048	0.014	6.654	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.974	1.005	9.649	0.237	0.237	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.852	0.908	12.474	0.287	0.287	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.038	0.006	8.013	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.001	-0.014	9.543	-0.097	-0.097	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.064	-0.014	6.368	-0.085	-0.085	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.005	-0.006	9.103	0.219	0.219	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.024	-0.038	8.215	-0.108	-0.108	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.930	-0.950	11.530	-0.185	-0.185	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.793	0.860	12.593	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.846	-0.916	12.901	-0.339	-0.339	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.004	0.008	15.150	0.044	0.044	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.012	-0.016	16.473	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.008	-0.009	15.909	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.018	0.009	10.352	0.037	0.037	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.872	0.934	10.594	0.220	0.220	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.797	-0.857	8.287	0.031	0.031	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.077	0.026	7.167	0.072	0.072	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.929	0.979	6.505	1.052	1.052	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.891	-0.950	3.913	-2.183	-1.800	0.001	-0.123	-0.260	0.000
38	A	39	ILE	0	-0.026	-0.007	2.149	-10.923	-8.414	3.982	-3.174	-3.316	-0.035
39	A	40	VAL	0	-0.002	0.011	3.524	1.520	1.997	0.004	-0.102	-0.379	0.000
40	A	41	CYS	0	-0.042	-0.014	5.775	-0.288	-0.288	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.035	0.012	7.761	0.128	0.128	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.046	-0.005	10.522	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.026	0.016	12.892	0.025	0.025	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.984	0.991	15.331	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.084	0.036	16.705	0.025	0.025	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.051	0.021	17.040	0.016	0.016	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.931	-0.968	16.765	0.176	0.176	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.013	0.007	11.419	0.051	0.051	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.048	0.009	12.873	0.069	0.069	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.012	0.021	14.402	0.036	0.036	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.034	0.012	11.107	0.041	0.041	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.037	-0.005	8.047	0.117	0.117	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.007	-0.003	11.001	0.069	0.069	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.085	-0.049	14.084	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.012	0.002	10.556	0.018	0.018	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.045	-0.016	9.488	0.212	0.212	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.032	-0.027	6.478	0.212	0.212	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.759	-0.852	2.378	2.527	4.822	3.497	-2.676	-3.116	-0.028
59	A	60	ILE	0	0.017	0.004	2.587	-1.319	-0.349	0.417	-0.195	-1.192	0.001
60	A	61	GLY	0	0.028	0.015	5.643	-0.113	-0.113	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.011	0.007	7.438	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.038	-0.019	11.892	0.025	0.025	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.088	0.037	15.647	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.024	-0.008	18.915	0.013	0.013	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.885	-0.943	21.147	0.023	0.023	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.045	-0.022	17.976	0.012	0.012	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.003	-0.017	15.845	0.016	0.016	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.003	0.011	19.829	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.817	-0.882	23.388	0.061	0.061	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.827	0.909	18.957	-0.166	-0.166	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.805	-0.878	20.525	0.084	0.084	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.074	-0.043	16.464	0.027	0.027	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.012	0.005	16.736	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.056	-0.025	11.235	0.014	0.014	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.037	0.025	11.112	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	77	GLN	0	0.046	0.025	11.483	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.085	-0.023	9.021	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.069	0.029	9.202	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.001	0.002	14.147	0.020	0.020	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.003	-0.001	12.180	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.046	0.023	16.437	0.021	0.021	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.007	-0.013	19.040	0.012	0.012	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.007	0.010	21.333	0.009	0.009	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.045	-0.023	20.063	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.008	-0.003	23.835	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.834	0.904	26.627	0.030	0.030	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.021	0.031	27.126	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.035	-0.018	29.810	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.057	0.035	33.658	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.026	-0.026	36.816	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.063	0.029	39.231	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.010	0.009	42.707	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.864	0.910	45.161	0.012	0.012	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.008	0.012	46.775	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.898	0.961	47.950	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.047	0.029	46.920	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.037	-0.027	43.006	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.020	0.013	46.194	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.864	-0.926	48.014	0.009	0.009	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.021	-0.001	49.666	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.814	-0.874	45.312	0.027	0.027	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.812	0.898	42.841	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.824	0.887	42.690	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.002	-0.002	37.338	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.028	0.027	37.656	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.007	-0.031	32.449	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.800	0.906	28.015	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.066	-0.034	25.162	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.037	0.019	29.321	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.003	-0.020	26.741	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.002	0.000	27.041	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.016	-0.014	29.640	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.058	-0.041	32.838	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.859	0.905	25.873	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.050	-0.051	32.816	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.023	-0.016	34.728	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.836	-0.898	34.214	0.042	0.042	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.111	-0.065	35.131	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.861	0.910	37.235	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.027	0.009	40.344	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	TRP	0	-0.035	-0.032	40.685	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.038	0.030	41.775	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.840	0.892	41.266	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.002	-0.004	34.980	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.029	-0.018	38.102	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	PRO	0	0.012	0.002	32.904	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.010	0.007	33.496	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.920	0.940	28.178	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.002	-0.005	30.145	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.012	-0.009	32.218	0.002	0.002	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.005	0.005	33.069	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.841	-0.915	35.664	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.005	0.002	38.309	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.003	0.001	39.633	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.015	0.003	40.683	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.020	-0.004	43.949	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.026	-0.005	44.240	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.005	0.004	46.156	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.059	-0.009	40.298	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.056	-0.057	40.880	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.836	-0.895	43.386	0.013	0.013	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.022	-0.017	40.720	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.021	0.004	36.257	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.045	0.029	32.132	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.788	-0.874	30.713	0.013	0.013	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.001	-0.003	25.708	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.023	-0.005	29.969	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.774	-0.861	26.610	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.014	-0.007	30.303	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.042	0.032	33.673	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.816	0.908	35.775	0.030	0.030	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.082	0.033	34.498	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.021	0.021	35.693	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.987	0.994	38.825	0.018	0.018	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.915	-0.950	38.840	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	158	ASN	0	-0.027	-0.017	39.875	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.054	-0.025	42.904	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.006	0.006	39.501	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.838	-0.926	41.862	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.021	-0.024	35.849	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.025	-0.020	39.368	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.757	-0.851	37.360	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.833	-0.891	32.826	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.060	-0.025	30.755	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	PHE	0	0.043	-0.001	25.407	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.037	-0.009	25.207	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.032	-0.015	22.362	0.005	0.005	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.925	0.959	19.753	0.050	0.050	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.001	-0.004	14.186	0.011	0.011	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.025	0.040	14.902	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.052	0.024	8.369	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.016	-0.019	10.256	0.013	0.013	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.009	-0.005	5.850	0.040	0.040	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.025	0.024	7.236	-0.246	-0.246	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.070	0.018	8.281	0.081	0.081	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.014	-0.013	10.105	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.005	-0.026	4.860	-0.251	-0.251	0.000	0.000	0.000	0.000
178	A	180	TYR	0	0.032	0.025	6.263	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.926	0.964	8.013	-0.604	-0.604	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.070	-0.063	7.807	0.008	0.008	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.824	0.919	2.032	-9.763	-9.552	5.785	-2.949	-3.047	0.009
182	A	184	ARG	1	0.941	0.994	4.833	-0.552	-0.470	-0.001	-0.001	-0.079	0.000
183	A	185	GLU	-1	-0.878	-0.953	6.598	-0.464	-0.464	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.801	-0.887	2.387	-9.337	-5.786	5.163	-3.411	-5.303	-0.048
185	A	187	VAL	0	-0.031	-0.033	2.542	-2.320	-0.975	1.237	-0.752	-1.830	-0.002
186	A	188	VAL	0	-0.015	-0.007	3.598	0.069	0.146	0.011	0.058	-0.147	0.000
187	A	189	SER	0	0.050	0.041	5.899	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	PHE	0	-0.010	-0.014	2.525	-1.508	-0.247	2.378	-0.879	-2.761	-0.005
189	A	191	LEU	0	-0.043	-0.047	4.339	0.145	0.266	-0.001	-0.028	-0.092	0.000
190	A	192	GLU	-1	-0.918	-0.951	6.802	-0.434	-0.434	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.944	0.974	7.687	1.200	1.200	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.047	-0.026	6.574	0.087	0.087	0.000	0.000	0.000	0.000
193	A	195	GLN	0	0.010	0.001	9.174	0.103	0.103	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.886	-0.936	12.044	-0.445	-0.445	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.038	-0.020	11.851	0.042	0.042	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.056	-0.037	10.875	0.051	0.051	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.935	-0.955	14.365	-0.165	-0.165	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.059	0.044	17.158	0.020	0.020	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.869	-0.879	16.918	-0.226	-0.226	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.085	-0.062	18.049	0.026	0.026	0.000	0.000	0.000	0.000
201	A	203	ASN	0	-0.077	-0.036	19.961	0.031	0.031	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-1.057	-1.059	21.424	-0.139	-0.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)