FMO DATABASE

FMODB ID: 5NJ8Z

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	OptH
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	-1952749.888898
FMO2-HF: Nuclear repulsion	1877012.275793
FMO2-HF: Total energy	-75737.613105
FMO2-MP2: Total energy	-75963.167605

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.
-13.965	-12.133	21.729	-6.813	-16.748	-0.005

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 : -0.030 / q_NPA : -0.033

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	1.018	1.019	3.804	-1.270	0.397	-0.026	-0.818	-0.823	0.003
4	A	18	GLU	-1	-0.823	-0.934	6.567	0.237	0.237	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.929	0.990	2.263	-10.150	-8.067	3.202	-1.978	-3.308	0.004
6	A	20	ILE	0	0.001	0.008	2.022	0.170	-1.068	4.402	-0.689	-2.475	-0.004
7	A	21	VAL	0	0.000	-0.009	5.110	0.139	0.205	-0.001	-0.003	-0.062	0.000
8	A	22	GLY	0	0.024	0.008	8.131	0.056	0.056	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.023	0.014	6.471	0.012	0.012	0.000	0.000	0.000	0.000
10	A	24	ALA	0	-0.018	-0.025	8.411	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	25	VAL	0	0.018	0.017	10.747	0.014	0.014	0.000	0.000	0.000	0.000
12	A	26	GLU	-1	-0.877	-0.937	10.224	0.389	0.389	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.071	-0.039	10.382	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	28	LEU	0	-0.064	-0.027	14.127	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	29	ASP	-1	-0.791	-0.865	16.293	0.046	0.046	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.074	-0.027	16.297	0.000	0.000	0.000	0.000	0.000	0.000
17	A	31	VAL	0	-0.032	-0.005	16.018	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	32	GLY	0	0.047	0.037	18.560	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	33	GLU	-1	-0.876	-0.971	17.655	-0.161	-0.161	0.000	0.000	0.000	0.000
20	A	34	ARG	1	0.889	0.938	17.714	0.087	0.087	0.000	0.000	0.000	0.000
21	A	35	GLY	0	0.050	0.028	17.609	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	36	LEU	0	-0.021	0.008	11.489	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	37	THR	0	-0.033	-0.037	13.418	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	38	PHE	0	0.031	0.004	8.429	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	39	ARG	1	0.973	0.988	9.574	0.107	0.107	0.000	0.000	0.000	0.000
26	A	40	ALA	0	0.076	0.052	10.384	0.005	0.005	0.000	0.000	0.000	0.000
27	A	41	LEU	0	0.026	0.009	5.489	0.043	0.043	0.000	0.000	0.000	0.000
28	A	42	ALA	0	0.003	-0.011	5.780	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.952	-0.987	6.408	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	44	ARG	1	0.926	0.969	8.460	-0.136	-0.136	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.035	-0.010	2.040	0.622	-1.246	4.952	-0.581	-2.503	0.002
32	A	46	ALA	0	-0.037	-0.004	4.421	0.182	0.347	-0.001	-0.017	-0.147	0.000
33	A	47	THR	0	-0.055	-0.029	2.123	-1.444	-0.719	2.367	-0.881	-2.211	-0.004
34	A	48	GLY	0	0.024	0.010	4.844	0.044	0.085	-0.001	-0.004	-0.036	0.000
35	A	49	PRO	0	0.035	-0.014	5.370	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	50	GLY	0	-0.003	0.005	7.435	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	51	ALA	0	-0.008	-0.005	5.364	0.014	0.014	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.011	0.013	2.738	-1.031	-0.244	0.339	-0.218	-0.908	0.001
39	A	53	TYR	0	-0.017	-0.004	3.984	-0.307	-0.259	-0.001	0.016	-0.063	0.000
40	A	54	TRP	0	-0.019	-0.004	5.076	0.040	0.040	0.000	0.000	0.000	0.000
41	A	55	HIS	0	-0.023	-0.010	2.151	-1.831	-2.552	6.498	-1.638	-4.139	-0.007
42	A	56	ILE	0	-0.037	-0.009	4.735	0.059	0.136	-0.001	-0.002	-0.073	0.000
43	A	57	THR	0	0.024	0.013	7.158	0.050	0.050	0.000	0.000	0.000	0.000
44	A	58	GLY	0	0.045	0.022	10.764	0.038	0.038	0.000	0.000	0.000	0.000
45	A	59	LYS	1	0.888	0.945	12.485	0.182	0.182	0.000	0.000	0.000	0.000
46	A	60	ALA	0	0.020	0.010	14.057	0.011	0.011	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.851	-0.938	13.305	-0.368	-0.368	0.000	0.000	0.000	0.000
48	A	62	LEU	0	-0.032	-0.004	9.061	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.005	-0.003	12.312	0.033	0.033	0.000	0.000	0.000	0.000
50	A	64	GLY	0	0.019	0.018	15.528	0.040	0.040	0.000	0.000	0.000	0.000
51	A	65	ALA	0	-0.011	-0.006	11.837	0.026	0.026	0.000	0.000	0.000	0.000
52	A	66	ALA	0	-0.003	-0.003	13.091	0.037	0.037	0.000	0.000	0.000	0.000
53	A	67	THR	0	0.019	-0.010	14.168	0.056	0.056	0.000	0.000	0.000	0.000
54	A	68	ASP	-1	-0.851	-0.896	16.089	-0.150	-0.150	0.000	0.000	0.000	0.000
55	A	69	ALA	0	0.006	0.005	13.702	0.029	0.029	0.000	0.000	0.000	0.000
56	A	70	VAL	0	-0.007	-0.001	15.755	0.045	0.045	0.000	0.000	0.000	0.000
57	A	71	VAL	0	0.017	0.007	17.903	0.019	0.019	0.000	0.000	0.000	0.000
58	A	72	THR	0	-0.027	-0.009	18.527	0.013	0.013	0.000	0.000	0.000	0.000
59	A	73	ALA	0	-0.035	0.001	17.778	0.016	0.016	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.011	0.009	19.887	0.015	0.015	0.000	0.000	0.000	0.000
61	A	75	VAL	0	-0.031	-0.021	22.879	0.005	0.005	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.101	-0.073	22.365	0.005	0.005	0.000	0.000	0.000	0.000
63	A	77	ALA	0	-0.017	0.004	23.384	0.011	0.011	0.000	0.000	0.000	0.000
64	A	78	GLY	0	-0.022	0.002	24.619	0.007	0.007	0.000	0.000	0.000	0.000
65	A	79	PRO	0	-0.025	-0.003	28.150	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	80	THR	0	0.025	0.006	30.349	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	81	GLY	0	-0.012	-0.014	33.028	0.006	0.006	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.059	-0.045	36.637	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	83	ALA	0	-0.052	-0.028	39.214	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	84	ASP	-1	-0.835	-0.891	35.664	0.027	0.027	0.000	0.000	0.000	0.000
71	A	85	SER	0	-0.069	-0.030	39.119	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	86	PRO	0	0.027	-0.012	38.341	0.001	0.001	0.000	0.000	0.000	0.000
73	A	87	GLN	0	0.047	0.002	37.827	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.809	-0.893	37.624	0.016	0.016	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.020	0.018	34.183	0.001	0.001	0.000	0.000	0.000	0.000
76	A	90	VAL	0	-0.026	-0.016	33.321	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	91	ARG	1	0.921	0.952	33.748	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.024	0.029	31.193	0.001	0.001	0.000	0.000	0.000	0.000
79	A	93	VAL	0	-0.028	-0.014	28.689	0.000	0.000	0.000	0.000	0.000	0.000
80	A	94	ALA	0	-0.011	-0.015	29.113	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	95	LEU	0	0.013	0.005	30.497	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	96	GLY	0	0.034	0.043	27.073	0.004	0.004	0.000	0.000	0.000	0.000
83	A	97	LEU	0	-0.046	-0.046	25.146	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	98	TRP	0	0.019	0.003	26.736	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	99	ASP	-1	-0.745	-0.885	26.837	0.040	0.040	0.000	0.000	0.000	0.000
86	A	100	ALA	0	-0.055	-0.025	22.383	0.006	0.006	0.000	0.000	0.000	0.000
87	A	101	THR	0	-0.114	-0.078	23.220	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	102	GLU	-1	-0.871	-0.913	25.216	0.028	0.028	0.000	0.000	0.000	0.000
89	A	103	ALA	0	-0.045	-0.019	22.151	0.005	0.005	0.000	0.000	0.000	0.000
90	A	104	HIS	1	0.757	0.862	17.397	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	105	PRO	0	0.130	0.062	21.664	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	106	TRP	0	-0.094	-0.067	16.826	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	107	LEU	0	-0.014	-0.010	20.044	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	108	ALA	0	0.093	0.041	22.234	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	109	THR	0	-0.004	-0.007	24.095	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	110	GLN	0	0.011	0.004	19.379	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	111	LEU	0	0.044	0.028	22.593	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	112	ALA	0	0.056	0.042	24.747	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	113	THR	0	-0.051	-0.036	23.077	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	114	GLN	0	-0.048	-0.029	19.573	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	115	LEU	0	-0.002	-0.005	23.905	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	116	SER	0	-0.032	-0.006	27.163	0.007	0.007	0.000	0.000	0.000	0.000
103	A	117	ARG	1	0.884	0.927	22.863	0.154	0.154	0.000	0.000	0.000	0.000
104	A	118	THR	0	-0.056	0.000	20.785	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	119	PRO	0	0.011	0.011	23.944	0.001	0.001	0.000	0.000	0.000	0.000
106	A	120	TRP	0	0.006	-0.004	21.550	0.004	0.004	0.000	0.000	0.000	0.000
107	A	121	GLY	0	0.016	0.017	20.486	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	122	THR	0	-0.065	-0.066	18.208	0.002	0.002	0.000	0.000	0.000	0.000
109	A	123	VAL	0	0.057	0.023	20.564	0.016	0.016	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.046	0.022	21.983	0.016	0.016	0.000	0.000	0.000	0.000
111	A	125	PRO	0	0.002	0.003	23.881	0.014	0.014	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.912	0.952	17.733	0.180	0.180	0.000	0.000	0.000	0.000
113	A	127	ILE	0	0.028	0.035	24.874	0.014	0.014	0.000	0.000	0.000	0.000
114	A	128	PHE	0	0.003	-0.022	27.331	0.009	0.009	0.000	0.000	0.000	0.000
115	A	129	GLU	-1	-0.886	-0.918	28.055	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	130	SER	0	-0.060	-0.042	27.551	0.010	0.010	0.000	0.000	0.000	0.000
117	A	131	LEU	0	-0.013	-0.010	30.210	0.007	0.007	0.000	0.000	0.000	0.000
118	A	132	GLY	0	0.062	0.026	32.969	0.004	0.004	0.000	0.000	0.000	0.000
119	A	133	ARG	1	0.870	0.930	29.381	0.041	0.041	0.000	0.000	0.000	0.000
120	A	134	GLN	0	0.029	0.021	33.823	0.006	0.006	0.000	0.000	0.000	0.000
121	A	135	VAL	0	0.006	0.007	37.161	0.002	0.002	0.000	0.000	0.000	0.000
122	A	136	GLN	0	-0.053	-0.036	37.149	0.002	0.002	0.000	0.000	0.000	0.000
123	A	137	ALA	0	-0.002	0.009	39.380	0.002	0.002	0.000	0.000	0.000	0.000
124	A	138	MET	0	-0.083	-0.034	41.112	0.003	0.003	0.000	0.000	0.000	0.000
125	A	139	GLY	0	0.008	0.016	43.268	0.000	0.000	0.000	0.000	0.000	0.000
126	A	140	VAL	0	-0.005	0.008	42.531	0.000	0.000	0.000	0.000	0.000	0.000
127	A	141	PRO	0	0.000	-0.004	44.023	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.842	-0.951	41.727	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.067	-0.027	42.471	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	144	HIS	0	-0.009	-0.017	43.279	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	145	TRP	0	0.024	0.037	38.440	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	146	PHE	0	0.035	0.020	33.521	0.000	0.000	0.000	0.000	0.000	0.000
133	A	147	THR	0	0.025	0.006	37.671	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.024	0.008	39.592	0.000	0.000	0.000	0.000	0.000	0.000
135	A	149	SER	0	0.008	-0.009	34.530	0.002	0.002	0.000	0.000	0.000	0.000
136	A	150	SER	0	-0.004	-0.014	34.832	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	151	ALA	0	-0.035	0.003	35.913	0.000	0.000	0.000	0.000	0.000	0.000
138	A	152	LEU	0	0.016	0.012	35.480	0.002	0.002	0.000	0.000	0.000	0.000
139	A	153	MET	0	-0.006	0.005	27.678	0.003	0.003	0.000	0.000	0.000	0.000
140	A	154	HIS	0	0.006	-0.014	33.020	0.000	0.000	0.000	0.000	0.000	0.000
141	A	155	TYR	0	-0.045	-0.006	35.109	0.000	0.000	0.000	0.000	0.000	0.000
142	A	156	ILE	0	0.009	-0.004	30.526	0.002	0.002	0.000	0.000	0.000	0.000
143	A	157	LEU	0	-0.042	-0.035	29.087	0.001	0.001	0.000	0.000	0.000	0.000
144	A	158	GLY	0	-0.016	0.009	31.805	0.000	0.000	0.000	0.000	0.000	0.000
145	A	159	ALA	0	0.009	0.009	34.933	0.002	0.002	0.000	0.000	0.000	0.000
146	A	160	ALA	0	0.035	0.010	29.608	0.003	0.003	0.000	0.000	0.000	0.000
147	A	161	GLY	0	-0.031	-0.013	30.161	0.001	0.001	0.000	0.000	0.000	0.000
148	A	162	GLN	0	-0.042	-0.020	31.223	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	163	ASN	0	0.002	-0.002	30.152	0.004	0.004	0.000	0.000	0.000	0.000
150	A	164	ALA	0	-0.042	-0.015	27.815	0.003	0.003	0.000	0.000	0.000	0.000
151	A	165	ALA	0	-0.106	-0.038	29.603	0.001	0.001	0.000	0.000	0.000	0.000
152	A	166	ASN	0	0.007	0.007	31.946	0.002	0.002	0.000	0.000	0.000	0.000
153	A	180	ASP	-1	-0.951	-0.972	38.377	0.025	0.025	0.000	0.000	0.000	0.000
154	A	181	GLU	-1	-0.881	-0.953	37.527	0.022	0.022	0.000	0.000	0.000	0.000
155	A	182	PHE	0	-0.040	-0.026	39.500	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	183	LEU	0	0.051	0.017	40.572	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	184	ASP	-1	-0.887	-0.946	43.328	0.012	0.012	0.000	0.000	0.000	0.000
158	A	185	THR	0	-0.017	-0.018	44.511	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	186	VAL	0	-0.039	-0.008	43.613	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	187	SER	0	-0.045	-0.007	46.794	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	188	THR	0	0.019	0.000	49.241	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.040	-0.015	49.296	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	190	TRP	0	0.008	-0.017	46.779	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	191	GLU	-1	-0.950	-0.974	52.142	0.006	0.006	0.000	0.000	0.000	0.000
165	A	192	GLY	0	-0.030	-0.013	54.577	0.000	0.000	0.000	0.000	0.000	0.000
166	A	193	LEU	0	-0.101	-0.043	52.475	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	194	ASP	-1	-0.856	-0.942	56.724	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	195	PRO	0	-0.019	-0.038	59.697	0.000	0.000	0.000	0.000	0.000	0.000
169	A	196	ASP	-1	-0.919	-0.938	61.349	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	197	ALA	0	-0.088	-0.034	59.918	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	198	TYR	0	-0.056	-0.035	53.878	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	199	PRO	0	0.025	0.017	57.583	0.001	0.001	0.000	0.000	0.000	0.000
173	A	200	PHE	0	-0.007	-0.007	51.200	0.001	0.001	0.000	0.000	0.000	0.000
174	A	201	THR	0	0.038	0.001	51.534	0.001	0.001	0.000	0.000	0.000	0.000
175	A	202	ARG	1	0.931	0.981	53.724	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	203	ALA	0	-0.052	-0.020	56.379	0.001	0.001	0.000	0.000	0.000	0.000
177	A	204	VAL	0	-0.013	0.009	50.351	0.001	0.001	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.011	-0.004	51.485	0.001	0.001	0.000	0.000	0.000	0.000
179	A	206	ASP	-1	-0.823	-0.912	50.562	0.008	0.008	0.000	0.000	0.000	0.000
180	A	207	GLN	0	-0.065	-0.041	49.260	0.001	0.001	0.000	0.000	0.000	0.000
181	A	208	VAL	0	-0.044	-0.010	45.282	0.001	0.001	0.000	0.000	0.000	0.000
182	A	209	ARG	1	0.926	0.956	45.236	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	210	GLY	0	-0.001	0.006	44.238	0.000	0.000	0.000	0.000	0.000	0.000
184	A	211	HIS	0	-0.043	-0.008	40.764	0.000	0.000	0.000	0.000	0.000	0.000
185	A	212	ASP	-1	-0.828	-0.933	38.227	0.025	0.025	0.000	0.000	0.000	0.000
186	A	213	ASP	-1	-0.886	-0.940	36.170	0.008	0.008	0.000	0.000	0.000	0.000
187	A	214	ARG	1	0.890	0.945	31.229	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	215	GLU	-1	-0.920	-0.971	36.293	0.022	0.022	0.000	0.000	0.000	0.000
189	A	216	GLN	0	-0.054	-0.005	39.593	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	217	PHE	0	-0.026	-0.015	32.516	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	218	LEU	0	0.048	0.002	35.725	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	219	ALA	0	0.004	0.023	38.456	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	220	GLY	0	0.045	0.014	40.801	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	221	ILE	0	0.002	-0.001	36.026	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	222	THR	0	-0.036	-0.022	39.210	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	223	LEU	0	0.017	0.017	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	224	VAL	0	-0.016	-0.005	40.067	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	225	LEU	0	-0.019	-0.021	38.665	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	226	THR	0	-0.030	-0.011	42.465	0.000	0.000	0.000	0.000	0.000	0.000
200	A	227	GLY	0	-0.001	0.006	45.657	0.000	0.000	0.000	0.000	0.000	0.000
201	A	228	ILE	0	-0.018	-0.018	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	229	THR	0	-0.044	-0.019	44.542	0.000	0.000	0.000	0.000	0.000	0.000
203	A	230	ALA	0	-0.009	0.006	46.460	0.000	0.000	0.000	0.000	0.000	0.000
204	A	231	LEU	0	-0.065	-0.042	44.342	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	232	HIS	0	-0.078	-0.023	47.633	0.000	0.000	0.000	0.000	0.000	0.000
206	A	233	ARG	1	0.875	0.937	49.176	0.017	0.017	0.000	0.000	0.000	0.000
207	A	234	PRO	0	0.034	0.022	52.757	-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)