FMO DATABASE

FMODB ID: VKQ61

Calculation Name: 2HXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HXO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K463

Base Structure: X-ray

Registration Date: 2023-09-27

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1955937.70818
FMO2-HF: Nuclear repulsion	1880198.857391
FMO2-HF: Total energy	-75738.850789
FMO2-MP2: Total energy	-75964.152874

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:15:LEU)

Summations of interaction energy for fragment #1(A:15: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.
-20.743	-17.521	20.175	-6.936	-16.462	-0.002

Interaction energy analysis for fragmet #1(A:15:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.029

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	17	ARG	1	0.996	1.009	3.869	0.567	1.603	-0.006	-0.462	-0.569	0.002
4	A	18	GLU	-1	-0.815	-0.931	6.729	0.102	0.102	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.888	0.942	2.109	-17.041	-17.498	8.650	-3.321	-4.872	0.015
6	A	20	ILE	0	-0.034	-0.010	2.276	-0.823	-0.132	0.820	-0.307	-1.204	-0.002
7	A	21	VAL	0	0.010	0.003	6.130	0.153	0.153	0.000	0.000	0.000	0.000
8	A	22	GLY	0	0.037	0.028	8.863	0.016	0.016	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.025	0.007	7.256	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	24	ALA	0	-0.019	-0.019	9.178	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	25	VAL	0	0.030	0.012	11.436	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	26	GLU	-1	-0.794	-0.869	11.671	0.720	0.720	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.053	-0.008	11.098	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	28	LEU	0	-0.054	-0.025	14.678	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	29	ASP	-1	-0.779	-0.856	17.085	0.180	0.180	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.073	-0.046	16.639	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	31	VAL	0	-0.048	-0.021	16.675	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	32	GLY	0	0.054	0.045	19.469	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	33	GLU	-1	-0.848	-0.951	18.556	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	34	ARG	1	0.910	0.936	18.519	0.003	0.003	0.000	0.000	0.000	0.000
21	A	35	GLY	0	0.052	0.042	17.932	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	36	LEU	0	-0.006	0.010	12.025	0.006	0.006	0.000	0.000	0.000	0.000
23	A	37	THR	0	-0.024	-0.020	13.647	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	38	PHE	0	0.019	-0.001	8.755	0.031	0.031	0.000	0.000	0.000	0.000
25	A	39	ARG	1	0.944	0.979	9.540	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	40	ALA	0	0.092	0.054	10.192	0.032	0.032	0.000	0.000	0.000	0.000
27	A	41	LEU	0	0.020	0.015	5.897	0.081	0.081	0.000	0.000	0.000	0.000
28	A	42	ALA	0	0.011	-0.008	5.570	0.133	0.133	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.925	-0.973	6.398	0.282	0.282	0.000	0.000	0.000	0.000
30	A	44	ARG	1	0.828	0.891	8.912	-0.518	-0.518	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.046	-0.006	2.285	0.036	-0.745	3.825	-0.460	-2.585	-0.001
32	A	46	ALA	0	-0.009	0.007	4.330	0.554	0.747	0.000	-0.029	-0.164	0.000
33	A	47	THR	0	-0.046	-0.036	2.317	-1.242	-1.166	3.992	-1.125	-2.942	-0.009
34	A	48	GLY	0	0.040	0.016	4.737	-0.091	-0.049	-0.001	-0.009	-0.032	0.000
35	A	49	PRO	0	0.034	0.000	5.859	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	50	GLY	0	-0.019	-0.009	7.514	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	51	ALA	0	0.007	0.005	4.986	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.001	-0.005	2.426	-1.241	-0.258	0.978	-0.475	-1.486	0.001
39	A	53	TYR	0	-0.016	-0.003	3.524	-0.164	-0.216	-0.001	0.162	-0.109	0.000
40	A	54	TRP	0	-0.015	0.001	4.185	-0.096	0.032	-0.001	-0.013	-0.114	0.000
41	A	55	HIS	0	-0.011	-0.004	2.387	-2.377	-1.014	1.919	-0.897	-2.385	-0.008
42	A	56	ILE	0	-0.062	-0.026	5.708	0.194	0.194	0.000	0.000	0.000	0.000
43	A	57	THR	0	0.009	0.001	8.246	0.014	0.014	0.000	0.000	0.000	0.000
44	A	58	GLY	0	0.050	0.021	11.699	0.047	0.047	0.000	0.000	0.000	0.000
45	A	59	LYS	1	0.820	0.919	13.133	0.039	0.039	0.000	0.000	0.000	0.000
46	A	60	ALA	0	0.029	0.020	15.033	0.021	0.021	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.859	-0.936	13.815	-0.261	-0.261	0.000	0.000	0.000	0.000
48	A	62	LEU	0	-0.033	-0.008	9.544	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.007	0.001	12.815	0.043	0.043	0.000	0.000	0.000	0.000
50	A	64	GLY	0	0.024	0.027	16.197	0.033	0.033	0.000	0.000	0.000	0.000
51	A	65	ALA	0	-0.017	-0.014	12.380	0.020	0.020	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.001	-0.005	13.990	0.037	0.037	0.000	0.000	0.000	0.000
53	A	67	THR	0	0.027	-0.015	14.995	0.045	0.045	0.000	0.000	0.000	0.000
54	A	68	ASP	-1	-0.829	-0.892	16.639	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	69	ALA	0	0.000	0.017	14.244	0.018	0.018	0.000	0.000	0.000	0.000
56	A	70	VAL	0	-0.010	-0.001	16.292	0.034	0.034	0.000	0.000	0.000	0.000
57	A	71	VAL	0	0.022	0.012	18.525	0.011	0.011	0.000	0.000	0.000	0.000
58	A	72	THR	0	-0.044	-0.036	18.839	0.000	0.000	0.000	0.000	0.000	0.000
59	A	73	ALA	0	-0.019	0.004	17.900	0.007	0.007	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.011	0.008	20.007	0.006	0.006	0.000	0.000	0.000	0.000
61	A	75	VAL	0	-0.040	-0.028	23.127	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.085	-0.057	22.230	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	77	ALA	0	-0.020	0.010	22.941	0.006	0.006	0.000	0.000	0.000	0.000
64	A	78	GLY	0	-0.008	0.007	24.433	0.008	0.008	0.000	0.000	0.000	0.000
65	A	79	PRO	0	-0.051	-0.024	28.262	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	80	THR	0	0.010	0.005	30.437	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.012	0.001	33.322	0.004	0.004	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.072	-0.055	36.815	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	83	ALA	0	-0.046	-0.032	39.465	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	84	ASP	-1	-0.846	-0.894	35.611	0.039	0.039	0.000	0.000	0.000	0.000
71	A	85	SER	0	-0.043	-0.043	39.099	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	86	PRO	0	0.033	0.002	38.170	0.002	0.002	0.000	0.000	0.000	0.000
73	A	87	GLN	0	0.061	0.009	37.819	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.786	-0.842	37.971	0.029	0.029	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.026	0.025	34.139	0.004	0.004	0.000	0.000	0.000	0.000
76	A	90	VAL	0	-0.028	-0.020	33.379	0.000	0.000	0.000	0.000	0.000	0.000
77	A	91	ARG	1	0.865	0.909	34.167	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.027	0.024	31.421	0.004	0.004	0.000	0.000	0.000	0.000
79	A	93	VAL	0	-0.014	-0.011	29.076	0.004	0.004	0.000	0.000	0.000	0.000
80	A	94	ALA	0	-0.023	-0.016	29.643	0.001	0.001	0.000	0.000	0.000	0.000
81	A	95	LEU	0	0.027	0.010	31.209	0.002	0.002	0.000	0.000	0.000	0.000
82	A	96	GLY	0	0.024	0.024	27.393	0.007	0.007	0.000	0.000	0.000	0.000
83	A	97	LEU	0	-0.036	-0.042	25.871	0.005	0.005	0.000	0.000	0.000	0.000
84	A	98	TRP	0	-0.002	-0.002	27.457	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	99	ASP	-1	-0.760	-0.848	27.508	0.087	0.087	0.000	0.000	0.000	0.000
86	A	100	ALA	0	-0.057	-0.024	23.197	0.014	0.014	0.000	0.000	0.000	0.000
87	A	101	THR	0	-0.082	-0.074	24.019	0.003	0.003	0.000	0.000	0.000	0.000
88	A	102	GLU	-1	-0.830	-0.897	26.311	0.084	0.084	0.000	0.000	0.000	0.000
89	A	103	ALA	0	-0.035	-0.010	23.313	0.008	0.008	0.000	0.000	0.000	0.000
90	A	104	HIS	1	0.761	0.859	19.073	-0.155	-0.155	0.000	0.000	0.000	0.000
91	A	105	PRO	0	0.120	0.062	22.759	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	106	TRP	0	-0.084	-0.061	17.790	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	107	LEU	0	-0.007	0.000	20.719	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	108	ALA	0	0.091	0.050	23.101	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	109	THR	0	-0.005	-0.007	24.869	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	110	GLN	0	-0.005	-0.002	20.078	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	111	LEU	0	0.049	0.027	23.108	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	112	ALA	0	0.046	0.037	25.060	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	113	THR	0	-0.097	-0.057	23.880	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	114	GLN	0	-0.024	-0.019	20.360	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	115	LEU	0	0.029	0.002	24.595	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	116	SER	0	-0.040	-0.016	28.163	0.000	0.000	0.000	0.000	0.000	0.000
103	A	117	ARG	1	0.892	0.940	23.270	0.082	0.082	0.000	0.000	0.000	0.000
104	A	118	THR	0	-0.049	-0.007	21.299	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	119	PRO	0	0.018	0.006	24.576	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	120	TRP	0	-0.003	0.002	22.111	0.001	0.001	0.000	0.000	0.000	0.000
107	A	121	GLY	0	0.010	0.010	20.661	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	122	THR	0	-0.040	-0.054	18.652	0.007	0.007	0.000	0.000	0.000	0.000
109	A	123	VAL	0	0.043	0.014	20.836	0.012	0.012	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.020	0.022	22.433	0.014	0.014	0.000	0.000	0.000	0.000
111	A	125	PRO	0	-0.004	-0.002	24.384	0.010	0.010	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.878	0.939	18.097	0.133	0.133	0.000	0.000	0.000	0.000
113	A	127	ILE	0	0.057	0.047	25.685	0.010	0.010	0.000	0.000	0.000	0.000
114	A	128	PHE	0	0.005	-0.008	28.022	0.006	0.006	0.000	0.000	0.000	0.000
115	A	129	GLU	-1	-0.835	-0.889	28.778	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	130	SER	0	-0.066	-0.045	27.934	0.007	0.007	0.000	0.000	0.000	0.000
117	A	131	LEU	0	0.003	0.001	30.612	0.006	0.006	0.000	0.000	0.000	0.000
118	A	132	GLY	0	0.046	0.023	33.591	0.003	0.003	0.000	0.000	0.000	0.000
119	A	133	ARG	1	0.834	0.892	30.544	0.039	0.039	0.000	0.000	0.000	0.000
120	A	134	GLN	0	-0.013	-0.001	33.522	0.004	0.004	0.000	0.000	0.000	0.000
121	A	135	VAL	0	-0.002	-0.008	37.486	0.001	0.001	0.000	0.000	0.000	0.000
122	A	136	GLN	0	-0.056	-0.031	37.440	0.001	0.001	0.000	0.000	0.000	0.000
123	A	137	ALA	0	0.000	0.007	39.637	0.001	0.001	0.000	0.000	0.000	0.000
124	A	138	MET	0	-0.083	-0.028	41.400	0.002	0.002	0.000	0.000	0.000	0.000
125	A	139	GLY	0	0.012	0.015	43.586	0.001	0.001	0.000	0.000	0.000	0.000
126	A	140	VAL	0	-0.027	0.000	43.249	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	141	PRO	0	0.015	-0.004	44.676	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.868	-0.942	42.133	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.050	-0.028	42.697	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	144	HIS	0	-0.011	-0.011	43.520	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	145	TRP	0	0.048	0.034	38.920	0.000	0.000	0.000	0.000	0.000	0.000
132	A	146	PHE	0	0.039	0.029	34.134	0.001	0.001	0.000	0.000	0.000	0.000
133	A	147	THR	0	0.016	0.014	38.141	0.000	0.000	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.040	0.017	40.232	0.002	0.002	0.000	0.000	0.000	0.000
135	A	149	SER	0	0.014	-0.011	34.939	0.003	0.003	0.000	0.000	0.000	0.000
136	A	150	SER	0	-0.020	-0.024	35.560	0.000	0.000	0.000	0.000	0.000	0.000
137	A	151	ALA	0	-0.054	-0.015	36.672	0.002	0.002	0.000	0.000	0.000	0.000
138	A	152	LEU	0	0.013	0.007	36.027	0.003	0.003	0.000	0.000	0.000	0.000
139	A	153	MET	0	-0.001	0.008	28.127	0.005	0.005	0.000	0.000	0.000	0.000
140	A	154	HIS	0	0.000	-0.014	33.310	0.004	0.004	0.000	0.000	0.000	0.000
141	A	155	TYR	0	-0.044	-0.012	35.460	0.001	0.001	0.000	0.000	0.000	0.000
142	A	156	ILE	0	0.011	0.006	31.118	0.004	0.004	0.000	0.000	0.000	0.000
143	A	157	LEU	0	-0.029	-0.027	28.988	0.003	0.003	0.000	0.000	0.000	0.000
144	A	158	GLY	0	-0.026	-0.001	32.199	0.002	0.002	0.000	0.000	0.000	0.000
145	A	159	ALA	0	-0.004	0.001	35.427	0.003	0.003	0.000	0.000	0.000	0.000
146	A	160	ALA	0	0.044	0.018	30.291	0.004	0.004	0.000	0.000	0.000	0.000
147	A	161	GLY	0	-0.040	-0.021	30.871	0.005	0.005	0.000	0.000	0.000	0.000
148	A	162	GLN	0	-0.045	-0.027	31.915	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	163	ASN	0	-0.009	-0.018	31.758	0.002	0.002	0.000	0.000	0.000	0.000
150	A	164	ALA	0	-0.058	-0.025	28.425	0.006	0.006	0.000	0.000	0.000	0.000
151	A	165	ALA	0	-0.089	-0.034	30.124	0.003	0.003	0.000	0.000	0.000	0.000
152	A	166	ASN	0	0.002	0.018	32.773	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	180	ASP	-1	-0.910	-0.973	39.520	0.055	0.055	0.000	0.000	0.000	0.000
154	A	181	GLU	-1	-0.858	-0.926	38.823	0.057	0.057	0.000	0.000	0.000	0.000
155	A	182	PHE	0	-0.042	-0.018	40.255	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	183	LEU	0	0.011	0.017	41.283	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	184	ASP	-1	-0.821	-0.901	44.137	0.036	0.036	0.000	0.000	0.000	0.000
158	A	185	THR	0	-0.040	-0.026	45.180	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	186	VAL	0	-0.026	-0.013	44.386	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	187	SER	0	-0.014	0.000	47.407	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	188	THR	0	-0.029	-0.030	50.002	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.036	-0.011	49.859	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	190	TRP	0	-0.012	-0.027	47.727	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	191	GLU	-1	-0.824	-0.895	52.935	0.027	0.027	0.000	0.000	0.000	0.000
165	A	192	GLY	0	-0.046	-0.012	55.114	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	193	LEU	0	-0.076	-0.023	53.092	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	194	ASP	-1	-0.857	-0.930	57.294	0.012	0.012	0.000	0.000	0.000	0.000
168	A	195	PRO	0	-0.009	-0.022	60.432	0.000	0.000	0.000	0.000	0.000	0.000
169	A	196	ASP	-1	-0.918	-0.949	62.313	0.011	0.011	0.000	0.000	0.000	0.000
170	A	197	ALA	0	-0.070	-0.037	60.842	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	198	TYR	0	-0.047	-0.026	55.436	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	199	PRO	0	0.026	0.027	58.141	0.001	0.001	0.000	0.000	0.000	0.000
173	A	200	PHE	0	-0.031	-0.023	52.296	0.001	0.001	0.000	0.000	0.000	0.000
174	A	201	THR	0	0.037	0.006	52.277	0.001	0.001	0.000	0.000	0.000	0.000
175	A	202	ARG	1	0.909	0.949	54.624	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	203	ALA	0	-0.059	-0.024	57.246	0.001	0.001	0.000	0.000	0.000	0.000
177	A	204	VAL	0	-0.007	0.000	51.334	0.000	0.000	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.041	-0.013	52.128	0.001	0.001	0.000	0.000	0.000	0.000
179	A	206	ASP	-1	-0.871	-0.937	51.263	0.028	0.028	0.000	0.000	0.000	0.000
180	A	207	GLN	0	-0.039	-0.020	50.443	0.001	0.001	0.000	0.000	0.000	0.000
181	A	208	VAL	0	-0.017	-0.002	45.827	0.001	0.001	0.000	0.000	0.000	0.000
182	A	209	ARG	1	0.764	0.844	46.032	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	210	GLY	0	0.014	0.014	44.477	0.000	0.000	0.000	0.000	0.000	0.000
184	A	211	HIS	0	-0.048	-0.010	41.938	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	212	ASP	-1	-0.823	-0.911	39.183	0.058	0.058	0.000	0.000	0.000	0.000
186	A	213	ASP	-1	-0.847	-0.937	37.637	0.040	0.040	0.000	0.000	0.000	0.000
187	A	214	ARG	1	0.842	0.896	31.453	-0.076	-0.076	0.000	0.000	0.000	0.000
188	A	215	GLU	-1	-0.917	-0.974	37.053	0.048	0.048	0.000	0.000	0.000	0.000
189	A	216	GLN	0	-0.066	-0.027	40.189	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	217	PHE	0	-0.006	0.000	33.323	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	218	LEU	0	0.054	0.019	36.542	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	219	ALA	0	-0.010	0.013	39.324	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	220	GLY	0	0.036	0.011	41.707	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	221	ILE	0	-0.011	-0.009	36.478	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	222	THR	0	-0.020	-0.005	39.788	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	223	LEU	0	-0.002	0.024	42.648	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	224	VAL	0	-0.004	-0.006	40.427	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	225	LEU	0	-0.013	-0.014	38.849	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	226	THR	0	-0.031	-0.021	42.768	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	227	GLY	0	-0.001	0.007	46.332	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	228	ILE	0	-0.011	-0.013	40.775	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	229	THR	0	-0.031	-0.028	45.084	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	230	ALA	0	-0.007	0.010	47.113	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	231	LEU	0	-0.031	-0.017	44.919	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	232	HIS	0	-0.056	-0.015	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	233	ARG	1	0.835	0.901	49.651	0.008	0.008	0.000	0.000	0.000	0.000
207	A	234	PRO	0	0.016	0.026	53.150	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:LEU)