FMO DATABASE

FMODB ID: YNVM2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1951885.389389
FMO2-HF: Nuclear repulsion	1876146.929659
FMO2-HF: Total energy	-75738.459729
FMO2-MP2: Total energy	-75963.876178

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.
-12.776	-9.13	18.966	-5.969	-16.645	-0.023

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 : -0.068 / q_NPA : -0.045

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	1.017	1.020	3.804	-1.268	0.251	-0.024	-0.735	-0.761	0.002
4	A	18	GLU	-1	-0.814	-0.932	6.721	0.355	0.355	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.914	0.982	2.408	-7.189	-6.030	3.393	-1.410	-3.142	0.001
6	A	20	ILE	0	-0.006	0.007	2.194	-0.525	-0.585	2.414	-0.516	-1.838	-0.004
7	A	21	VAL	0	-0.009	-0.014	5.373	0.138	0.194	-0.001	-0.001	-0.054	0.000
8	A	22	GLY	0	0.029	0.015	8.796	0.048	0.048	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.015	0.004	6.977	0.015	0.015	0.000	0.000	0.000	0.000
10	A	24	ALA	0	-0.002	-0.017	9.023	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	25	VAL	0	0.031	0.020	11.333	0.015	0.015	0.000	0.000	0.000	0.000
12	A	26	GLU	-1	-0.787	-0.863	10.916	0.321	0.321	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.052	-0.020	10.803	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	28	LEU	0	-0.065	-0.027	14.577	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	29	ASP	-1	-0.793	-0.861	16.917	0.045	0.045	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.063	-0.029	16.687	0.000	0.000	0.000	0.000	0.000	0.000
17	A	31	VAL	0	-0.030	-0.015	16.398	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	32	GLY	0	0.044	0.043	18.999	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	33	GLU	-1	-0.852	-0.958	18.071	-0.155	-0.155	0.000	0.000	0.000	0.000
20	A	34	ARG	1	0.920	0.968	17.738	0.081	0.081	0.000	0.000	0.000	0.000
21	A	35	GLY	0	0.047	0.031	17.932	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	36	LEU	0	-0.009	0.012	11.522	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	37	THR	0	-0.013	-0.024	13.482	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	38	PHE	0	0.043	0.014	8.733	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	39	ARG	1	0.962	0.984	9.278	0.101	0.101	0.000	0.000	0.000	0.000
26	A	40	ALA	0	0.076	0.056	10.383	0.001	0.001	0.000	0.000	0.000	0.000
27	A	41	LEU	0	0.019	0.007	5.689	0.033	0.033	0.000	0.000	0.000	0.000
28	A	42	ALA	0	0.007	-0.013	5.747	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.939	-0.984	6.258	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	44	ARG	1	0.807	0.884	8.357	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.045	-0.009	2.259	0.089	-1.288	5.082	-0.603	-3.102	-0.001
32	A	46	ALA	0	-0.010	0.002	4.235	0.198	0.415	0.000	-0.042	-0.176	0.000
33	A	47	THR	0	-0.054	-0.035	2.279	-1.067	-1.047	4.204	-1.125	-3.099	-0.010
34	A	48	GLY	0	0.038	0.020	4.548	0.025	0.086	-0.001	-0.021	-0.040	0.000
35	A	49	PRO	0	0.048	-0.002	5.638	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	50	GLY	0	-0.022	-0.004	7.583	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	51	ALA	0	-0.008	-0.005	5.324	0.009	0.009	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.015	0.004	2.350	-0.861	-0.462	1.029	-0.247	-1.181	0.001
39	A	53	TYR	0	-0.019	-0.003	4.255	-0.245	-0.181	-0.001	0.000	-0.064	0.000
40	A	54	TRP	0	-0.019	-0.007	4.799	-0.020	0.059	-0.001	-0.003	-0.075	0.000
41	A	55	HIS	0	-0.016	-0.009	2.280	-2.900	-1.473	2.873	-1.258	-3.041	-0.012
42	A	56	ILE	0	-0.040	-0.012	4.601	0.063	0.145	-0.001	-0.008	-0.072	0.000
43	A	57	THR	0	0.023	0.004	7.225	0.030	0.030	0.000	0.000	0.000	0.000
44	A	58	GLY	0	0.048	0.032	10.865	0.029	0.029	0.000	0.000	0.000	0.000
45	A	59	LYS	1	0.801	0.889	12.666	0.169	0.169	0.000	0.000	0.000	0.000
46	A	60	ALA	0	0.018	0.008	14.080	0.011	0.011	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.852	-0.935	13.317	-0.327	-0.327	0.000	0.000	0.000	0.000
48	A	62	LEU	0	-0.036	-0.007	9.197	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.003	-0.001	12.530	0.030	0.030	0.000	0.000	0.000	0.000
50	A	64	GLY	0	0.022	0.026	15.653	0.036	0.036	0.000	0.000	0.000	0.000
51	A	65	ALA	0	-0.012	-0.006	12.020	0.025	0.025	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.002	-0.004	13.155	0.036	0.036	0.000	0.000	0.000	0.000
53	A	67	THR	0	0.022	-0.017	14.266	0.050	0.050	0.000	0.000	0.000	0.000
54	A	68	ASP	-1	-0.836	-0.894	16.246	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	69	ALA	0	-0.004	0.011	13.792	0.028	0.028	0.000	0.000	0.000	0.000
56	A	70	VAL	0	-0.009	-0.003	15.899	0.041	0.041	0.000	0.000	0.000	0.000
57	A	71	VAL	0	0.021	0.011	18.314	0.017	0.017	0.000	0.000	0.000	0.000
58	A	72	THR	0	-0.037	-0.025	18.664	0.010	0.010	0.000	0.000	0.000	0.000
59	A	73	ALA	0	-0.032	-0.004	18.095	0.015	0.015	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.008	0.008	20.198	0.013	0.013	0.000	0.000	0.000	0.000
61	A	75	VAL	0	-0.029	-0.023	23.392	0.003	0.003	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.099	-0.059	22.408	0.005	0.005	0.000	0.000	0.000	0.000
63	A	77	ALA	0	-0.013	0.006	23.504	0.010	0.010	0.000	0.000	0.000	0.000
64	A	78	GLY	0	-0.022	0.001	24.710	0.006	0.006	0.000	0.000	0.000	0.000
65	A	79	PRO	0	-0.020	-0.002	28.215	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	80	THR	0	0.023	0.010	30.364	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	81	GLY	0	-0.010	-0.014	33.044	0.005	0.005	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.061	-0.045	36.652	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	83	ALA	0	-0.048	-0.027	39.229	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	84	ASP	-1	-0.848	-0.902	35.554	0.034	0.034	0.000	0.000	0.000	0.000
71	A	85	SER	0	-0.051	-0.045	39.136	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	86	PRO	0	0.031	-0.005	38.397	0.001	0.001	0.000	0.000	0.000	0.000
73	A	87	GLN	0	0.053	0.008	37.941	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.786	-0.856	38.114	0.020	0.020	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.035	0.029	34.329	0.002	0.002	0.000	0.000	0.000	0.000
76	A	90	VAL	0	-0.024	-0.019	33.532	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	91	ARG	1	0.880	0.925	33.975	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.022	0.026	31.548	0.001	0.001	0.000	0.000	0.000	0.000
79	A	93	VAL	0	-0.028	-0.016	28.812	0.001	0.001	0.000	0.000	0.000	0.000
80	A	94	ALA	0	-0.011	-0.013	29.401	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	95	LEU	0	0.025	0.011	30.898	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	96	GLY	0	0.029	0.040	27.505	0.004	0.004	0.000	0.000	0.000	0.000
83	A	97	LEU	0	-0.044	-0.049	25.296	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	98	TRP	0	0.005	0.002	27.198	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	99	ASP	-1	-0.760	-0.866	27.673	0.044	0.044	0.000	0.000	0.000	0.000
86	A	100	ALA	0	-0.042	-0.018	22.938	0.005	0.005	0.000	0.000	0.000	0.000
87	A	101	THR	0	-0.094	-0.070	23.881	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	102	GLU	-1	-0.837	-0.891	25.779	0.029	0.029	0.000	0.000	0.000	0.000
89	A	103	ALA	0	-0.046	-0.013	22.953	0.004	0.004	0.000	0.000	0.000	0.000
90	A	104	HIS	1	0.758	0.851	18.545	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	105	PRO	0	0.131	0.061	22.413	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	106	TRP	0	-0.090	-0.060	17.113	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	107	LEU	0	-0.022	-0.013	20.190	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	108	ALA	0	0.096	0.045	22.589	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	109	THR	0	-0.011	-0.011	24.244	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	110	GLN	0	-0.008	-0.008	19.516	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	111	LEU	0	0.043	0.025	22.666	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	112	ALA	0	0.050	0.039	24.845	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	113	THR	0	-0.032	-0.021	23.093	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	114	GLN	0	-0.056	-0.030	19.811	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	115	LEU	0	0.005	-0.002	24.120	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	116	SER	0	-0.032	-0.010	27.382	0.006	0.006	0.000	0.000	0.000	0.000
103	A	117	ARG	1	0.893	0.935	22.959	0.134	0.134	0.000	0.000	0.000	0.000
104	A	118	THR	0	-0.053	-0.012	20.984	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	119	PRO	0	0.028	0.019	24.114	0.001	0.001	0.000	0.000	0.000	0.000
106	A	120	TRP	0	-0.009	-0.009	21.713	0.004	0.004	0.000	0.000	0.000	0.000
107	A	121	GLY	0	0.009	0.013	20.819	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	122	THR	0	-0.049	-0.049	18.488	0.001	0.001	0.000	0.000	0.000	0.000
109	A	123	VAL	0	0.037	0.007	20.535	0.016	0.016	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.034	0.021	22.181	0.014	0.014	0.000	0.000	0.000	0.000
111	A	125	PRO	0	0.017	0.006	24.195	0.012	0.012	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.895	0.949	17.850	0.132	0.132	0.000	0.000	0.000	0.000
113	A	127	ILE	0	0.033	0.036	25.228	0.012	0.012	0.000	0.000	0.000	0.000
114	A	128	PHE	0	0.000	-0.019	27.475	0.008	0.008	0.000	0.000	0.000	0.000
115	A	129	GLU	-1	-0.844	-0.882	28.204	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	130	SER	0	-0.066	-0.045	27.674	0.009	0.009	0.000	0.000	0.000	0.000
117	A	131	LEU	0	-0.006	-0.008	30.342	0.006	0.006	0.000	0.000	0.000	0.000
118	A	132	GLY	0	0.055	0.023	33.142	0.003	0.003	0.000	0.000	0.000	0.000
119	A	133	ARG	1	0.835	0.896	29.919	0.024	0.024	0.000	0.000	0.000	0.000
120	A	134	GLN	0	0.017	0.014	33.667	0.005	0.005	0.000	0.000	0.000	0.000
121	A	135	VAL	0	0.008	0.001	37.279	0.002	0.002	0.000	0.000	0.000	0.000
122	A	136	GLN	0	-0.055	-0.033	37.260	0.002	0.002	0.000	0.000	0.000	0.000
123	A	137	ALA	0	-0.001	0.008	39.492	0.001	0.001	0.000	0.000	0.000	0.000
124	A	138	MET	0	-0.085	-0.030	41.055	0.002	0.002	0.000	0.000	0.000	0.000
125	A	139	GLY	0	0.002	0.012	43.407	0.000	0.000	0.000	0.000	0.000	0.000
126	A	140	VAL	0	-0.018	-0.006	42.728	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	141	PRO	0	0.006	-0.003	44.239	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.853	-0.944	42.041	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.061	-0.026	42.751	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	144	HIS	0	-0.012	-0.016	43.508	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	145	TRP	0	0.035	0.036	38.700	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	146	PHE	0	0.043	0.030	33.891	0.001	0.001	0.000	0.000	0.000	0.000
133	A	147	THR	0	0.024	0.014	37.896	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.026	0.011	39.778	0.000	0.000	0.000	0.000	0.000	0.000
135	A	149	SER	0	0.010	-0.015	34.699	0.002	0.002	0.000	0.000	0.000	0.000
136	A	150	SER	0	-0.013	-0.026	35.014	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	151	ALA	0	-0.041	-0.003	36.073	0.000	0.000	0.000	0.000	0.000	0.000
138	A	152	LEU	0	0.016	0.013	35.644	0.001	0.001	0.000	0.000	0.000	0.000
139	A	153	MET	0	-0.003	0.007	27.802	0.003	0.003	0.000	0.000	0.000	0.000
140	A	154	HIS	0	-0.004	-0.018	33.005	0.000	0.000	0.000	0.000	0.000	0.000
141	A	155	TYR	0	-0.061	-0.026	35.214	0.000	0.000	0.000	0.000	0.000	0.000
142	A	156	ILE	0	0.013	-0.003	30.734	0.002	0.002	0.000	0.000	0.000	0.000
143	A	157	LEU	0	-0.036	-0.030	28.832	0.001	0.001	0.000	0.000	0.000	0.000
144	A	158	GLY	0	-0.018	0.008	31.944	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	159	ALA	0	0.005	0.008	35.136	0.001	0.001	0.000	0.000	0.000	0.000
146	A	160	ALA	0	0.043	0.016	30.048	0.002	0.002	0.000	0.000	0.000	0.000
147	A	161	GLY	0	-0.033	-0.014	30.510	0.000	0.000	0.000	0.000	0.000	0.000
148	A	162	GLN	0	-0.056	-0.034	31.567	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	163	ASN	0	-0.025	-0.026	31.246	0.001	0.001	0.000	0.000	0.000	0.000
150	A	164	ALA	0	-0.042	-0.019	28.315	0.002	0.002	0.000	0.000	0.000	0.000
151	A	165	ALA	0	-0.105	-0.036	30.204	0.001	0.001	0.000	0.000	0.000	0.000
152	A	166	ASN	0	0.015	0.020	32.533	0.000	0.000	0.000	0.000	0.000	0.000
153	A	180	ASP	-1	-0.946	-0.982	38.932	0.024	0.024	0.000	0.000	0.000	0.000
154	A	181	GLU	-1	-0.898	-0.952	38.374	0.020	0.020	0.000	0.000	0.000	0.000
155	A	182	PHE	0	-0.032	-0.023	40.153	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	183	LEU	0	0.051	0.020	41.144	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	184	ASP	-1	-0.823	-0.896	44.015	0.012	0.012	0.000	0.000	0.000	0.000
158	A	185	THR	0	-0.032	-0.022	45.165	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	186	VAL	0	-0.026	-0.009	44.458	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	187	SER	0	0.003	0.012	47.496	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	188	THR	0	-0.029	-0.014	49.949	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.034	-0.014	49.967	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	190	TRP	0	0.012	-0.015	47.318	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	191	GLU	-1	-0.842	-0.907	52.827	0.007	0.007	0.000	0.000	0.000	0.000
165	A	192	GLY	0	-0.038	-0.016	55.291	0.000	0.000	0.000	0.000	0.000	0.000
166	A	193	LEU	0	-0.099	-0.040	53.026	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	194	ASP	-1	-0.858	-0.939	57.346	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	195	PRO	0	0.005	-0.021	60.254	0.000	0.000	0.000	0.000	0.000	0.000
169	A	196	ASP	-1	-0.933	-0.954	61.945	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	197	ALA	0	-0.084	-0.031	60.422	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	198	TYR	0	-0.059	-0.039	54.731	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	199	PRO	0	0.031	0.020	58.121	0.001	0.001	0.000	0.000	0.000	0.000
173	A	200	PHE	0	-0.017	-0.012	51.632	0.001	0.001	0.000	0.000	0.000	0.000
174	A	201	THR	0	0.043	0.004	51.932	0.001	0.001	0.000	0.000	0.000	0.000
175	A	202	ARG	1	0.921	0.970	54.341	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	203	ALA	0	-0.055	-0.022	57.006	0.001	0.001	0.000	0.000	0.000	0.000
177	A	204	VAL	0	-0.007	0.004	50.976	0.001	0.001	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.041	-0.011	52.176	0.001	0.001	0.000	0.000	0.000	0.000
179	A	206	ASP	-1	-0.865	-0.936	51.312	0.009	0.009	0.000	0.000	0.000	0.000
180	A	207	GLN	0	-0.047	-0.028	50.120	0.000	0.000	0.000	0.000	0.000	0.000
181	A	208	VAL	0	-0.037	-0.012	45.962	0.001	0.001	0.000	0.000	0.000	0.000
182	A	209	ARG	1	0.789	0.865	45.974	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	210	GLY	0	0.009	0.010	44.912	0.000	0.000	0.000	0.000	0.000	0.000
184	A	211	HIS	0	-0.037	0.011	41.319	0.000	0.000	0.000	0.000	0.000	0.000
185	A	212	ASP	-1	-0.863	-0.946	39.002	0.027	0.027	0.000	0.000	0.000	0.000
186	A	213	ASP	-1	-0.868	-0.945	37.116	0.010	0.010	0.000	0.000	0.000	0.000
187	A	214	ARG	1	0.869	0.910	31.628	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	215	GLU	-1	-0.913	-0.969	36.999	0.026	0.026	0.000	0.000	0.000	0.000
189	A	216	GLN	0	-0.053	-0.016	40.332	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	217	PHE	0	-0.010	-0.007	32.807	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	218	LEU	0	0.049	0.016	36.462	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	219	ALA	0	-0.007	0.012	38.943	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	220	GLY	0	0.039	0.012	41.110	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	221	ILE	0	-0.003	-0.003	36.113	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	222	THR	0	-0.027	-0.010	39.481	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	223	LEU	0	0.006	0.023	42.384	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	224	VAL	0	-0.004	-0.004	40.068	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	225	LEU	0	-0.017	-0.019	38.817	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	226	THR	0	-0.024	-0.012	42.570	0.000	0.000	0.000	0.000	0.000	0.000
200	A	227	GLY	0	-0.010	0.004	45.745	0.000	0.000	0.000	0.000	0.000	0.000
201	A	228	ILE	0	-0.012	-0.019	40.401	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	229	THR	0	-0.016	-0.014	44.654	0.000	0.000	0.000	0.000	0.000	0.000
203	A	230	ALA	0	-0.045	-0.007	46.556	0.000	0.000	0.000	0.000	0.000	0.000
204	A	231	LEU	0	-0.061	-0.040	44.488	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	232	HIS	0	-0.068	-0.013	47.754	0.000	0.000	0.000	0.000	0.000	0.000
206	A	233	ARG	1	0.882	0.938	49.337	0.011	0.011	0.000	0.000	0.000	0.000
207	A	234	PRO	0	0.029	0.023	52.931	-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)