FMO DATABASE

FMODB ID: 17YNZ

Calculation Name: 1XT0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XT0

Chain ID: B

ChEMBL ID:

UniProt ID: Q8RT31

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	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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2260938.355452
FMO2-HF: Nuclear repulsion	2181162.067884
FMO2-HF: Total energy	-79776.287567
FMO2-MP2: Total energy	-80011.720872

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(B:-1:GLY)

Summations of interaction energy for fragment #1(B:-1:GLY)

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.
-3.136	-0.075000000000001	0.19	-1.709	-1.544	-0.009

Interaction energy analysis for fragmet #1(B:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.014

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	B	1	SER	0	0.018	0.013	3.800	0.402	1.582	-0.023	-0.603	-0.554	0.000
4	B	2	HIS	0	0.042	0.030	6.932	0.191	0.191	0.000	0.000	0.000	0.000
5	B	3	PRO	0	0.056	0.007	9.838	-0.145	-0.145	0.000	0.000	0.000	0.000
6	B	4	GLU	-1	-0.914	-0.976	12.187	-0.065	-0.065	0.000	0.000	0.000	0.000
7	B	5	ILE	0	-0.027	-0.007	11.002	-0.028	-0.028	0.000	0.000	0.000	0.000
8	B	6	GLU	-1	-0.955	-0.976	9.481	-0.637	-0.637	0.000	0.000	0.000	0.000
9	B	7	LYS	1	0.891	0.941	12.264	0.090	0.090	0.000	0.000	0.000	0.000
10	B	8	ALA	0	-0.010	0.003	15.740	0.011	0.011	0.000	0.000	0.000	0.000
11	B	9	GLN	0	0.005	-0.001	13.204	-0.032	-0.032	0.000	0.000	0.000	0.000
12	B	10	ARG	1	0.969	0.969	15.458	0.226	0.226	0.000	0.000	0.000	0.000
13	B	11	GLU	-1	-0.842	-0.900	18.775	-0.104	-0.104	0.000	0.000	0.000	0.000
14	B	12	ILE	0	-0.013	-0.006	14.816	0.013	0.013	0.000	0.000	0.000	0.000
15	B	13	ILE	0	-0.020	-0.009	14.741	0.007	0.007	0.000	0.000	0.000	0.000
16	B	14	GLU	-1	-0.955	-0.967	18.197	-0.128	-0.128	0.000	0.000	0.000	0.000
17	B	15	ALA	0	-0.022	-0.014	20.978	0.016	0.016	0.000	0.000	0.000	0.000
18	B	16	PHE	0	-0.036	-0.024	18.199	0.013	0.013	0.000	0.000	0.000	0.000
19	B	17	ASN	0	0.004	-0.025	19.723	0.006	0.006	0.000	0.000	0.000	0.000
20	B	18	ALA	0	-0.009	0.032	22.266	0.011	0.011	0.000	0.000	0.000	0.000
21	B	19	LYS	1	0.911	0.941	24.049	0.084	0.084	0.000	0.000	0.000	0.000
22	B	20	PRO	0	0.107	0.063	20.961	0.003	0.003	0.000	0.000	0.000	0.000
23	B	21	LYS	1	0.965	0.958	20.657	0.062	0.062	0.000	0.000	0.000	0.000
24	B	22	ASN	0	-0.031	-0.008	22.159	0.014	0.014	0.000	0.000	0.000	0.000
25	B	23	GLY	0	0.065	0.039	19.395	0.003	0.003	0.000	0.000	0.000	0.000
26	B	24	ILE	0	0.003	-0.004	16.396	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	25	ASN	0	-0.031	-0.033	18.081	0.017	0.017	0.000	0.000	0.000	0.000
28	B	26	LYS	1	0.926	0.977	19.036	0.111	0.111	0.000	0.000	0.000	0.000
29	B	27	ILE	0	0.011	0.017	13.165	0.008	0.008	0.000	0.000	0.000	0.000
30	B	28	LYS	1	0.856	0.912	15.966	0.050	0.050	0.000	0.000	0.000	0.000
31	B	29	GLU	-1	-0.919	-0.952	17.840	-0.022	-0.022	0.000	0.000	0.000	0.000
32	B	30	ILE	0	0.014	0.012	15.606	0.016	0.016	0.000	0.000	0.000	0.000
33	B	31	CYS	0	-0.061	-0.031	13.924	0.029	0.029	0.000	0.000	0.000	0.000
34	B	32	GLU	-1	-0.953	-0.960	16.057	0.071	0.071	0.000	0.000	0.000	0.000
35	B	33	GLN	0	-0.018	-0.004	19.574	0.008	0.008	0.000	0.000	0.000	0.000
36	B	34	TYR	0	-0.101	-0.055	15.929	0.019	0.019	0.000	0.000	0.000	0.000
37	B	35	LYS	1	0.887	0.951	16.626	-0.094	-0.094	0.000	0.000	0.000	0.000
38	B	36	ILE	0	-0.005	0.012	11.405	0.048	0.048	0.000	0.000	0.000	0.000
39	B	37	SER	0	-0.039	-0.074	12.153	-0.071	-0.071	0.000	0.000	0.000	0.000
40	B	38	PRO	0	0.066	0.010	12.010	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	39	ASN	0	-0.035	-0.017	12.643	-0.038	-0.038	0.000	0.000	0.000	0.000
42	B	40	GLU	-1	-0.770	-0.857	8.062	0.183	0.183	0.000	0.000	0.000	0.000
43	B	41	GLU	-1	-0.780	-0.880	8.136	-0.235	-0.235	0.000	0.000	0.000	0.000
44	B	42	ILE	0	-0.044	-0.032	9.420	-0.165	-0.165	0.000	0.000	0.000	0.000
45	B	43	ALA	0	-0.022	-0.003	8.944	-0.084	-0.084	0.000	0.000	0.000	0.000
46	B	44	GLU	-1	-0.876	-0.946	3.227	-4.671	-2.906	0.205	-1.049	-0.922	-0.009
47	B	45	PHE	0	0.007	0.004	6.532	-0.317	-0.317	0.000	0.000	0.000	0.000
48	B	46	PHE	0	-0.034	-0.022	9.425	-0.028	-0.028	0.000	0.000	0.000	0.000
49	B	47	HIS	1	0.801	0.891	6.354	0.603	0.603	0.000	0.000	0.000	0.000
50	B	48	GLN	0	-0.028	-0.006	3.564	0.450	0.566	0.008	-0.057	-0.068	0.000
51	B	49	GLN	0	0.005	-0.002	7.773	0.176	0.176	0.000	0.000	0.000	0.000
52	B	50	ARG	1	0.908	0.950	10.865	0.515	0.515	0.000	0.000	0.000	0.000
53	B	51	LYS	1	0.842	0.906	12.769	0.534	0.534	0.000	0.000	0.000	0.000
54	B	52	ASN	0	-0.015	0.001	14.469	0.086	0.086	0.000	0.000	0.000	0.000
55	B	53	LEU	0	-0.014	0.009	13.694	0.039	0.039	0.000	0.000	0.000	0.000
56	B	54	ASP	-1	-0.801	-0.880	17.395	-0.164	-0.164	0.000	0.000	0.000	0.000
57	B	55	LEU	0	-0.001	-0.042	16.073	0.008	0.008	0.000	0.000	0.000	0.000
58	B	56	GLU	-1	-0.919	-0.957	18.930	-0.125	-0.125	0.000	0.000	0.000	0.000
59	B	57	ALA	0	0.009	0.013	20.700	0.011	0.011	0.000	0.000	0.000	0.000
60	B	58	VAL	0	-0.042	-0.014	14.785	0.009	0.009	0.000	0.000	0.000	0.000
61	B	59	GLY	0	0.009	0.009	18.038	0.013	0.013	0.000	0.000	0.000	0.000
62	B	60	ASP	-1	-0.883	-0.941	19.568	-0.075	-0.075	0.000	0.000	0.000	0.000
63	B	61	TYR	0	-0.034	-0.036	16.394	0.014	0.014	0.000	0.000	0.000	0.000
64	B	62	LEU	0	0.022	0.006	13.865	0.020	0.020	0.000	0.000	0.000	0.000
65	B	63	SER	0	0.008	0.017	18.100	0.020	0.020	0.000	0.000	0.000	0.000
66	B	64	SER	0	-0.064	-0.041	21.340	0.014	0.014	0.000	0.000	0.000	0.000
67	B	65	PRO	0	-0.023	-0.027	22.331	0.003	0.003	0.000	0.000	0.000	0.000
68	B	66	GLU	-1	-0.905	-0.930	23.142	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	67	ALA	0	0.029	0.004	22.004	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	68	GLU	-1	-0.815	-0.893	18.444	-0.034	-0.034	0.000	0.000	0.000	0.000
71	B	69	ASN	0	-0.032	-0.030	17.711	0.009	0.009	0.000	0.000	0.000	0.000
72	B	70	GLN	0	0.047	0.018	17.477	-0.015	-0.015	0.000	0.000	0.000	0.000
73	B	71	GLN	0	-0.027	-0.003	15.427	0.024	0.024	0.000	0.000	0.000	0.000
74	B	72	VAL	0	-0.013	-0.001	12.661	0.016	0.016	0.000	0.000	0.000	0.000
75	B	73	LEU	0	0.015	0.015	12.718	-0.019	-0.019	0.000	0.000	0.000	0.000
76	B	74	LYS	1	0.953	0.985	13.729	-0.146	-0.146	0.000	0.000	0.000	0.000
77	B	75	ALA	0	0.015	0.008	9.821	0.018	0.018	0.000	0.000	0.000	0.000
78	B	76	PHE	0	-0.016	-0.018	9.302	0.009	0.009	0.000	0.000	0.000	0.000
79	B	77	THR	0	0.037	0.013	9.845	-0.053	-0.053	0.000	0.000	0.000	0.000
80	B	78	SER	0	-0.062	-0.024	10.463	0.025	0.025	0.000	0.000	0.000	0.000
81	B	79	GLN	0	0.008	0.010	5.624	-0.187	-0.187	0.000	0.000	0.000	0.000
82	B	80	MET	0	-0.089	-0.024	6.901	-0.077	-0.077	0.000	0.000	0.000	0.000
83	B	81	ASN	0	-0.025	-0.009	9.474	0.099	0.099	0.000	0.000	0.000	0.000
84	B	82	PHE	0	-0.039	-0.051	11.070	-0.041	-0.041	0.000	0.000	0.000	0.000
85	B	83	ASN	0	0.091	0.063	13.706	-0.011	-0.011	0.000	0.000	0.000	0.000
86	B	84	GLY	0	-0.059	-0.023	14.667	-0.019	-0.019	0.000	0.000	0.000	0.000
87	B	85	GLN	0	-0.014	-0.031	14.444	-0.042	-0.042	0.000	0.000	0.000	0.000
88	B	86	SER	0	0.027	0.017	18.246	0.009	0.009	0.000	0.000	0.000	0.000
89	B	87	PHE	0	0.024	0.007	20.187	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	88	VAL	0	-0.004	0.002	21.218	-0.009	-0.009	0.000	0.000	0.000	0.000
91	B	89	GLU	-1	-0.921	-0.954	19.156	-0.084	-0.084	0.000	0.000	0.000	0.000
92	B	90	GLY	0	0.048	0.025	16.897	-0.019	-0.019	0.000	0.000	0.000	0.000
93	B	91	LEU	0	0.001	-0.004	17.356	-0.016	-0.016	0.000	0.000	0.000	0.000
94	B	92	ARG	1	0.812	0.890	19.704	0.085	0.085	0.000	0.000	0.000	0.000
95	B	93	THR	0	-0.034	-0.017	13.771	-0.019	-0.019	0.000	0.000	0.000	0.000
96	B	94	PHE	0	0.008	0.007	15.077	-0.028	-0.028	0.000	0.000	0.000	0.000
97	B	95	LEU	0	0.001	-0.007	16.240	-0.017	-0.017	0.000	0.000	0.000	0.000
98	B	96	LYS	1	0.853	0.932	17.708	0.196	0.196	0.000	0.000	0.000	0.000
99	B	97	THR	0	-0.069	-0.017	12.701	-0.039	-0.039	0.000	0.000	0.000	0.000
100	B	98	PHE	0	-0.026	-0.014	15.572	-0.034	-0.034	0.000	0.000	0.000	0.000
101	B	99	LYS	1	0.912	0.992	18.141	0.192	0.192	0.000	0.000	0.000	0.000
102	B	100	LEU	0	0.031	-0.002	21.217	0.004	0.004	0.000	0.000	0.000	0.000
103	B	101	PRO	0	0.084	0.045	22.387	0.003	0.003	0.000	0.000	0.000	0.000
104	B	102	GLY	0	0.029	0.023	25.519	0.004	0.004	0.000	0.000	0.000	0.000
105	B	103	GLU	-1	-0.880	-0.972	28.103	-0.059	-0.059	0.000	0.000	0.000	0.000
106	B	104	ALA	0	0.028	0.010	28.014	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	105	GLN	0	0.021	-0.002	28.367	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	106	LYS	1	0.871	0.958	24.583	0.078	0.078	0.000	0.000	0.000	0.000
109	B	107	ILE	0	0.022	0.008	23.686	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	108	ASP	-1	-0.800	-0.848	23.846	-0.026	-0.026	0.000	0.000	0.000	0.000
111	B	109	ARG	1	0.914	0.953	22.312	0.045	0.045	0.000	0.000	0.000	0.000
112	B	110	LEU	0	-0.029	-0.001	18.512	0.004	0.004	0.000	0.000	0.000	0.000
113	B	111	VAL	0	0.008	-0.002	19.677	0.001	0.001	0.000	0.000	0.000	0.000
114	B	112	GLN	0	-0.049	-0.025	21.589	0.012	0.012	0.000	0.000	0.000	0.000
115	B	113	SER	0	-0.012	-0.005	15.954	0.020	0.020	0.000	0.000	0.000	0.000
116	B	114	PHE	0	-0.021	-0.008	17.070	0.015	0.015	0.000	0.000	0.000	0.000
117	B	115	SER	0	-0.039	-0.018	18.178	0.014	0.014	0.000	0.000	0.000	0.000
118	B	116	GLY	0	0.016	0.002	19.319	0.010	0.010	0.000	0.000	0.000	0.000
119	B	117	ALA	0	-0.030	-0.021	14.241	0.020	0.020	0.000	0.000	0.000	0.000
120	B	118	TYR	0	0.047	0.015	16.194	0.013	0.013	0.000	0.000	0.000	0.000
121	B	119	PHE	0	0.018	0.013	18.239	0.010	0.010	0.000	0.000	0.000	0.000
122	B	120	GLN	0	-0.036	-0.024	16.336	0.025	0.025	0.000	0.000	0.000	0.000
123	B	121	GLN	0	-0.018	-0.006	11.838	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	122	ASN	0	-0.048	-0.011	16.297	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	123	PRO	0	-0.032	-0.011	19.328	-0.011	-0.011	0.000	0.000	0.000	0.000
126	B	124	ASP	-1	-0.894	-0.954	22.194	0.050	0.050	0.000	0.000	0.000	0.000
127	B	125	VAL	0	-0.060	-0.010	22.361	-0.009	-0.009	0.000	0.000	0.000	0.000
128	B	126	VAL	0	-0.070	-0.038	23.301	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	127	SER	0	-0.022	-0.010	25.170	0.006	0.006	0.000	0.000	0.000	0.000
130	B	128	ASN	0	0.045	0.005	25.093	0.003	0.003	0.000	0.000	0.000	0.000
131	B	129	ALA	0	0.065	0.020	22.699	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	130	ASP	-1	-0.880	-0.938	24.043	0.014	0.014	0.000	0.000	0.000	0.000
133	B	131	ALA	0	-0.015	0.006	27.408	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	132	ALA	0	0.007	0.004	22.812	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	133	TYR	0	-0.089	-0.101	24.871	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	134	LEU	0	0.003	0.020	25.845	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	135	LEU	0	0.022	0.011	26.211	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	136	ALA	0	0.003	0.028	23.914	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	137	PHE	0	0.016	0.007	25.783	-0.007	-0.007	0.000	0.000	0.000	0.000
140	B	138	GLN	0	0.017	-0.002	28.782	0.000	0.000	0.000	0.000	0.000	0.000
141	B	139	THR	0	0.009	-0.036	25.897	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	140	ILE	0	-0.008	-0.001	24.882	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	141	MET	0	-0.031	-0.009	28.477	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	142	LEU	0	0.004	-0.004	31.195	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	143	ASN	0	0.031	0.017	28.459	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	144	THR	0	-0.042	-0.011	30.595	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	145	ASP	-1	-0.897	-0.960	33.019	-0.035	-0.035	0.000	0.000	0.000	0.000
148	B	146	LEU	0	-0.045	-0.028	33.423	0.001	0.001	0.000	0.000	0.000	0.000
149	B	147	HIS	0	-0.055	-0.008	31.482	0.001	0.001	0.000	0.000	0.000	0.000
150	B	148	ASN	0	0.033	0.053	35.664	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	149	PRO	0	0.024	-0.012	37.870	0.003	0.003	0.000	0.000	0.000	0.000
152	B	150	SER	0	-0.100	-0.048	40.889	0.002	0.002	0.000	0.000	0.000	0.000
153	B	151	ILE	0	0.009	0.010	39.821	0.002	0.002	0.000	0.000	0.000	0.000
154	B	152	PRO	0	-0.013	-0.011	43.266	0.000	0.000	0.000	0.000	0.000	0.000
155	B	153	GLU	-1	-0.814	-0.921	41.301	-0.033	-0.033	0.000	0.000	0.000	0.000
156	B	154	LYS	1	0.893	0.944	43.555	0.019	0.019	0.000	0.000	0.000	0.000
157	B	155	ASN	0	-0.021	-0.016	44.425	0.003	0.003	0.000	0.000	0.000	0.000
158	B	156	LYS	1	0.818	0.930	38.599	0.038	0.038	0.000	0.000	0.000	0.000
159	B	157	MET	0	0.007	0.033	36.701	0.001	0.001	0.000	0.000	0.000	0.000
160	B	158	THR	0	0.044	0.040	38.626	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	159	VAL	0	0.078	0.033	36.326	0.001	0.001	0.000	0.000	0.000	0.000
162	B	160	ASP	-1	-0.931	-0.978	38.077	-0.012	-0.012	0.000	0.000	0.000	0.000
163	B	161	GLY	0	-0.049	-0.031	40.555	0.002	0.002	0.000	0.000	0.000	0.000
164	B	162	LEU	0	0.069	0.031	32.453	0.001	0.001	0.000	0.000	0.000	0.000
165	B	163	LYS	1	0.925	0.958	36.496	0.009	0.009	0.000	0.000	0.000	0.000
166	B	164	ARG	1	0.896	0.947	37.694	0.012	0.012	0.000	0.000	0.000	0.000
167	B	165	ASN	0	-0.016	-0.010	36.484	0.002	0.002	0.000	0.000	0.000	0.000
168	B	166	LEU	0	-0.007	0.010	32.148	0.000	0.000	0.000	0.000	0.000	0.000
169	B	167	ARG	1	0.810	0.915	35.493	0.001	0.001	0.000	0.000	0.000	0.000
170	B	168	GLY	0	0.018	0.010	37.206	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	169	GLY	0	-0.008	-0.010	33.801	0.001	0.001	0.000	0.000	0.000	0.000
172	B	170	ASN	0	-0.002	0.000	29.321	0.002	0.002	0.000	0.000	0.000	0.000
173	B	171	ASN	0	-0.027	-0.022	30.552	0.003	0.003	0.000	0.000	0.000	0.000
174	B	172	GLY	0	0.016	0.022	32.528	0.002	0.002	0.000	0.000	0.000	0.000
175	B	173	GLY	0	0.001	0.009	34.543	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	174	ASP	-1	-0.820	-0.913	35.113	0.006	0.006	0.000	0.000	0.000	0.000
177	B	175	PHE	0	0.017	0.000	28.431	0.002	0.002	0.000	0.000	0.000	0.000
178	B	176	ASP	-1	-0.855	-0.939	31.393	0.003	0.003	0.000	0.000	0.000	0.000
179	B	177	ALA	0	-0.015	-0.025	32.892	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	178	LYS	1	1.024	1.012	32.169	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	179	PHE	0	0.040	0.026	25.421	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	180	LEU	0	0.008	-0.001	29.980	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	181	GLU	-1	-0.992	-0.996	32.155	-0.015	-0.015	0.000	0.000	0.000	0.000
184	B	182	GLU	-1	-0.953	-0.972	26.410	-0.027	-0.027	0.000	0.000	0.000	0.000
185	B	183	LEU	0	0.018	0.018	27.435	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	184	TYR	0	-0.062	-0.078	29.020	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	185	SER	0	-0.031	-0.030	31.527	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	186	GLU	-1	-0.819	-0.891	24.523	-0.056	-0.056	0.000	0.000	0.000	0.000
189	B	187	ILE	0	-0.041	-0.003	27.456	-0.006	-0.006	0.000	0.000	0.000	0.000
190	B	188	LYS	1	0.955	0.982	28.987	0.033	0.033	0.000	0.000	0.000	0.000
191	B	189	ALA	0	-0.052	-0.016	30.196	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	190	LYS	1	0.906	0.955	22.773	0.106	0.106	0.000	0.000	0.000	0.000
193	B	191	PRO	0	0.121	0.064	27.119	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	192	PHE	0	-0.038	-0.034	23.263	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	193	GLU	-1	-0.897	-0.936	21.556	-0.162	-0.162	0.000	0.000	0.000	0.000
196	B	194	LEU	0	-0.021	-0.019	22.605	-0.009	-0.009	0.000	0.000	0.000	0.000
197	B	195	ASN	0	-0.027	-0.014	21.560	0.009	0.009	0.000	0.000	0.000	0.000
198	B	196	PHE	0	0.005	-0.007	23.750	-0.007	-0.007	0.000	0.000	0.000	0.000
199	B	197	VAL	0	0.007	0.011	24.638	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	198	LYS	1	0.917	0.953	27.047	0.112	0.112	0.000	0.000	0.000	0.000
201	B	199	THR	0	-0.016	-0.033	30.630	0.000	0.000	0.000	0.000	0.000	0.000
202	B	200	SER	0	0.000	0.009	31.242	0.007	0.007	0.000	0.000	0.000	0.000
203	B	201	PRO	0	-0.018	0.029	27.446	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:GLY)