FMO DATABASE

FMODB ID: N9RZQ

Calculation Name: 4RZI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RZI

Chain ID: B

ChEMBL ID:

UniProt ID: P73826

Base Structure: X-ray

Registration Date: 2023-09-20

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2751353.17157
FMO2-HF: Nuclear repulsion	2663398.581364
FMO2-HF: Total energy	-87954.590206
FMO2-MP2: Total energy	-88212.780007

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:2:LEU)

Summations of interaction energy for fragment #1(B: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.
-1.559	0.602	-0.016	-1.171	-0.974	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.028

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	4	LEU	0	0.005	0.003	3.879	0.167	2.328	-0.016	-1.171	-0.974	0.001
4	B	5	GLY	0	0.049	0.030	7.301	-0.226	-0.226	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.060	-0.074	8.980	0.048	0.048	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.769	-0.871	6.514	-0.641	-0.641	0.000	0.000	0.000	0.000
7	B	8	ASP	-1	-0.905	-0.958	11.202	-0.114	-0.114	0.000	0.000	0.000	0.000
8	B	9	LYS	1	0.856	0.951	12.843	-0.050	-0.050	0.000	0.000	0.000	0.000
9	B	10	VAL	0	0.037	0.032	15.985	-0.024	-0.024	0.000	0.000	0.000	0.000
10	B	11	ILE	0	-0.023	-0.017	15.885	0.029	0.029	0.000	0.000	0.000	0.000
11	B	12	VAL	0	0.030	0.028	20.429	-0.013	-0.013	0.000	0.000	0.000	0.000
12	B	13	VAL	0	-0.020	-0.009	22.073	0.011	0.011	0.000	0.000	0.000	0.000
13	B	14	THR	0	0.048	0.022	24.833	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.002	-0.005	27.771	0.000	0.000	0.000	0.000	0.000	0.000
15	B	16	GLY	0	-0.016	-0.014	26.624	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	17	ASN	0	0.026	0.016	26.888	-0.014	-0.014	0.000	0.000	0.000	0.000
17	B	18	ARG	1	0.857	0.909	29.170	0.056	0.056	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.004	-0.001	28.300	0.002	0.002	0.000	0.000	0.000	0.000
19	B	20	ILE	0	0.011	-0.014	23.487	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.063	0.029	23.668	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	22	ALA	0	0.028	0.030	23.949	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	23	ALA	0	-0.021	-0.013	21.641	-0.016	-0.016	0.000	0.000	0.000	0.000
23	B	24	ILE	0	-0.027	-0.018	19.283	-0.019	-0.019	0.000	0.000	0.000	0.000
24	B	25	VAL	0	-0.017	-0.009	19.064	-0.016	-0.016	0.000	0.000	0.000	0.000
25	B	26	LYS	1	0.855	0.903	18.597	0.233	0.233	0.000	0.000	0.000	0.000
26	B	27	LEU	0	-0.008	0.002	13.785	-0.023	-0.023	0.000	0.000	0.000	0.000
27	B	28	LEU	0	-0.010	-0.020	14.668	-0.044	-0.044	0.000	0.000	0.000	0.000
28	B	29	GLN	0	0.093	0.062	14.538	-0.029	-0.029	0.000	0.000	0.000	0.000
29	B	30	GLU	-1	-0.854	-0.882	14.040	-0.326	-0.326	0.000	0.000	0.000	0.000
30	B	31	MET	0	-0.081	-0.044	10.399	-0.071	-0.071	0.000	0.000	0.000	0.000
31	B	32	GLY	0	0.004	0.006	10.424	-0.039	-0.039	0.000	0.000	0.000	0.000
32	B	33	ALA	0	-0.030	0.007	12.473	0.048	0.048	0.000	0.000	0.000	0.000
33	B	34	LYS	1	0.846	0.920	15.020	0.107	0.107	0.000	0.000	0.000	0.000
34	B	35	VAL	0	-0.050	-0.026	18.113	0.025	0.025	0.000	0.000	0.000	0.000
35	B	36	ALA	0	0.070	0.047	20.489	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	37	PHE	0	-0.052	-0.016	24.171	0.005	0.005	0.000	0.000	0.000	0.000
37	B	38	THR	0	0.047	0.025	26.660	0.002	0.002	0.000	0.000	0.000	0.000
38	B	39	ASP	-1	-0.848	-0.937	30.292	-0.044	-0.044	0.000	0.000	0.000	0.000
39	B	40	LEU	0	-0.015	-0.007	32.907	0.002	0.002	0.000	0.000	0.000	0.000
40	B	41	ALA	0	-0.017	0.000	34.902	0.001	0.001	0.000	0.000	0.000	0.000
41	B	42	THR	0	-0.009	-0.015	31.441	0.000	0.000	0.000	0.000	0.000	0.000
42	B	43	ASP	-1	-0.828	-0.873	32.614	-0.059	-0.059	0.000	0.000	0.000	0.000
43	B	44	GLY	0	-0.012	0.020	29.234	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	45	GLY	0	-0.014	-0.046	29.693	0.006	0.006	0.000	0.000	0.000	0.000
45	B	46	ASN	0	-0.036	-0.033	22.217	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.038	0.008	25.855	0.008	0.008	0.000	0.000	0.000	0.000
47	B	48	GLU	-1	-0.954	-0.973	19.944	-0.197	-0.197	0.000	0.000	0.000	0.000
48	B	49	ALA	0	-0.021	-0.012	22.612	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.002	0.009	23.909	0.008	0.008	0.000	0.000	0.000	0.000
50	B	51	GLY	0	0.023	0.009	26.691	0.004	0.004	0.000	0.000	0.000	0.000
51	B	52	VAL	0	-0.009	-0.013	29.255	0.003	0.003	0.000	0.000	0.000	0.000
52	B	53	VAL	0	-0.031	-0.017	31.709	0.002	0.002	0.000	0.000	0.000	0.000
53	B	54	ALA	0	0.003	-0.004	33.634	0.003	0.003	0.000	0.000	0.000	0.000
54	B	55	ASN	0	0.063	0.040	35.486	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	56	VAL	0	0.033	0.009	32.371	0.002	0.002	0.000	0.000	0.000	0.000
56	B	57	THR	0	-0.101	-0.078	35.473	0.004	0.004	0.000	0.000	0.000	0.000
57	B	58	ASP	-1	-0.862	-0.927	38.706	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	59	LEU	0	0.017	-0.003	36.458	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	60	GLU	-1	-0.910	-0.946	37.754	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	61	SER	0	-0.028	0.003	37.721	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	62	MET	0	-0.028	-0.004	30.982	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	63	THR	0	-0.023	-0.034	33.319	0.001	0.001	0.000	0.000	0.000	0.000
63	B	64	ALA	0	-0.005	0.010	34.462	0.000	0.000	0.000	0.000	0.000	0.000
64	B	65	ALA	0	0.039	0.018	31.561	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	66	ALA	0	-0.015	-0.005	29.744	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	67	ALA	0	-0.005	0.005	29.889	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	68	GLU	-1	-0.822	-0.891	31.201	-0.040	-0.040	0.000	0.000	0.000	0.000
68	B	69	ILE	0	-0.005	-0.021	25.495	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	70	THR	0	-0.068	-0.056	26.500	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	71	ASP	-1	-0.995	-0.987	27.006	-0.029	-0.029	0.000	0.000	0.000	0.000
71	B	72	LYS	1	0.837	0.911	27.520	0.041	0.041	0.000	0.000	0.000	0.000
72	B	73	LEU	0	-0.043	-0.016	22.207	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	74	GLY	0	0.007	0.021	22.323	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	75	PRO	0	-0.037	-0.038	21.918	0.002	0.002	0.000	0.000	0.000	0.000
75	B	76	VAL	0	0.015	0.017	21.687	0.000	0.000	0.000	0.000	0.000	0.000
76	B	77	TYR	0	-0.058	-0.033	15.125	0.027	0.027	0.000	0.000	0.000	0.000
77	B	78	GLY	0	0.024	0.002	19.548	0.021	0.021	0.000	0.000	0.000	0.000
78	B	79	VAL	0	0.008	0.006	20.334	-0.014	-0.014	0.000	0.000	0.000	0.000
79	B	80	VAL	0	-0.003	-0.008	20.577	0.011	0.011	0.000	0.000	0.000	0.000
80	B	81	ALA	0	-0.022	-0.006	23.443	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	82	ASN	0	-0.048	-0.061	25.245	0.004	0.004	0.000	0.000	0.000	0.000
82	B	83	ALA	0	-0.016	0.018	27.313	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	84	GLY	0	-0.020	-0.018	30.834	0.006	0.006	0.000	0.000	0.000	0.000
84	B	85	ILE	0	-0.035	-0.015	33.163	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.030	-0.041	36.167	0.003	0.003	0.000	0.000	0.000	0.000
86	B	87	LYS	1	0.890	0.936	38.570	0.008	0.008	0.000	0.000	0.000	0.000
87	B	88	ASP	-1	-0.785	-0.862	39.758	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	89	ASN	0	0.060	0.013	42.693	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	90	PHE	0	-0.027	-0.016	45.456	0.001	0.001	0.000	0.000	0.000	0.000
90	B	91	PHE	0	0.067	0.018	46.612	0.000	0.000	0.000	0.000	0.000	0.000
91	B	92	PRO	0	-0.005	-0.005	48.232	0.000	0.000	0.000	0.000	0.000	0.000
92	B	93	LYS	1	0.901	0.956	50.147	0.004	0.004	0.000	0.000	0.000	0.000
93	B	94	LEU	0	-0.061	-0.001	44.822	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	95	THR	0	0.020	-0.012	48.916	0.001	0.001	0.000	0.000	0.000	0.000
95	B	96	PRO	0	0.067	0.009	48.518	0.000	0.000	0.000	0.000	0.000	0.000
96	B	97	ALA	0	0.058	0.045	47.877	0.000	0.000	0.000	0.000	0.000	0.000
97	B	98	ASP	-1	-0.817	-0.885	45.412	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	99	TRP	0	-0.007	-0.010	42.768	0.001	0.001	0.000	0.000	0.000	0.000
99	B	100	ASP	-1	-0.862	-0.941	43.219	0.004	0.004	0.000	0.000	0.000	0.000
100	B	101	ALA	0	-0.030	-0.009	42.460	0.000	0.000	0.000	0.000	0.000	0.000
101	B	102	VAL	0	0.015	-0.003	38.624	0.000	0.000	0.000	0.000	0.000	0.000
102	B	103	LEU	0	0.007	0.003	38.185	0.001	0.001	0.000	0.000	0.000	0.000
103	B	104	ASN	0	-0.021	-0.002	38.706	0.004	0.004	0.000	0.000	0.000	0.000
104	B	105	VAL	0	0.042	0.026	34.797	0.001	0.001	0.000	0.000	0.000	0.000
105	B	106	ASN	0	-0.030	-0.016	33.946	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	107	LEU	0	-0.015	-0.003	33.609	0.003	0.003	0.000	0.000	0.000	0.000
107	B	108	LYS	1	0.895	0.946	34.793	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	109	GLY	0	0.061	0.035	35.278	0.001	0.001	0.000	0.000	0.000	0.000
109	B	110	VAL	0	-0.014	0.007	29.493	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	111	ALA	0	0.038	0.011	31.245	0.002	0.002	0.000	0.000	0.000	0.000
111	B	112	TYR	0	-0.056	-0.045	33.083	0.002	0.002	0.000	0.000	0.000	0.000
112	B	113	SER	0	0.009	-0.012	29.615	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	114	ILE	0	-0.014	-0.007	27.408	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	115	LYS	1	0.939	0.970	29.726	-0.022	-0.022	0.000	0.000	0.000	0.000
115	B	116	PRO	0	0.005	0.007	31.162	0.003	0.003	0.000	0.000	0.000	0.000
116	B	117	PHE	0	0.046	0.023	26.416	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	118	ILE	0	-0.021	-0.007	26.955	0.006	0.006	0.000	0.000	0.000	0.000
118	B	119	GLU	-1	-0.926	-0.957	28.218	0.042	0.042	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.053	0.022	27.728	0.004	0.004	0.000	0.000	0.000	0.000
120	B	121	MET	0	-0.056	-0.026	22.943	0.009	0.009	0.000	0.000	0.000	0.000
121	B	122	TYR	0	0.009	-0.003	24.409	0.016	0.016	0.000	0.000	0.000	0.000
122	B	123	GLU	-1	-0.919	-0.951	26.678	0.052	0.052	0.000	0.000	0.000	0.000
123	B	124	ARG	1	0.875	0.931	21.971	-0.041	-0.041	0.000	0.000	0.000	0.000
124	B	125	LYS	1	0.791	0.905	21.860	-0.084	-0.084	0.000	0.000	0.000	0.000
125	B	126	ALA	0	0.017	0.013	18.428	0.026	0.026	0.000	0.000	0.000	0.000
126	B	127	GLY	0	0.041	0.008	19.221	-0.024	-0.024	0.000	0.000	0.000	0.000
127	B	128	SER	0	-0.101	-0.037	17.205	0.018	0.018	0.000	0.000	0.000	0.000
128	B	129	ILE	0	0.032	0.006	19.686	-0.025	-0.025	0.000	0.000	0.000	0.000
129	B	130	VAL	0	-0.005	-0.014	18.904	0.013	0.013	0.000	0.000	0.000	0.000
130	B	131	ALA	0	0.037	0.031	22.349	-0.014	-0.014	0.000	0.000	0.000	0.000
131	B	132	ILE	0	-0.008	-0.005	22.782	0.004	0.004	0.000	0.000	0.000	0.000
132	B	133	SER	0	-0.010	-0.012	26.002	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	134	SER	0	0.012	-0.005	27.851	0.004	0.004	0.000	0.000	0.000	0.000
134	B	135	ILE	0	0.045	0.030	29.381	0.006	0.006	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.004	-0.023	30.509	0.003	0.003	0.000	0.000	0.000	0.000
136	B	137	GLY	0	-0.019	0.016	32.346	0.001	0.001	0.000	0.000	0.000	0.000
137	B	138	GLU	-1	-0.841	-0.897	28.267	0.040	0.040	0.000	0.000	0.000	0.000
138	B	139	ARG	1	0.830	0.940	32.670	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	140	GLY	0	0.042	0.036	34.859	0.000	0.000	0.000	0.000	0.000	0.000
140	B	141	ASN	0	-0.042	-0.060	36.827	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	142	VAL	0	0.031	0.015	38.878	0.001	0.001	0.000	0.000	0.000	0.000
142	B	143	GLY	0	-0.027	-0.001	41.624	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	144	GLN	0	0.013	0.000	36.490	0.000	0.000	0.000	0.000	0.000	0.000
144	B	145	THR	0	-0.012	0.003	39.679	0.002	0.002	0.000	0.000	0.000	0.000
145	B	146	ASN	0	0.022	0.005	41.227	0.002	0.002	0.000	0.000	0.000	0.000
146	B	147	TYR	0	0.022	0.006	31.813	0.002	0.002	0.000	0.000	0.000	0.000
147	B	148	SER	0	-0.023	-0.018	35.865	0.002	0.002	0.000	0.000	0.000	0.000
148	B	149	ALA	0	0.051	0.027	36.029	0.003	0.003	0.000	0.000	0.000	0.000
149	B	150	THR	0	-0.031	-0.028	35.735	0.002	0.002	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.864	0.924	29.742	0.001	0.001	0.000	0.000	0.000	0.000
151	B	152	ALA	0	0.028	0.026	31.421	0.004	0.004	0.000	0.000	0.000	0.000
152	B	153	GLY	0	-0.006	-0.005	33.270	0.005	0.005	0.000	0.000	0.000	0.000
153	B	154	VAL	0	0.002	-0.006	29.272	0.004	0.004	0.000	0.000	0.000	0.000
154	B	155	ILE	0	0.025	0.024	27.936	0.007	0.007	0.000	0.000	0.000	0.000
155	B	156	GLY	0	-0.005	0.006	29.496	0.008	0.008	0.000	0.000	0.000	0.000
156	B	157	MET	0	-0.043	-0.014	31.028	0.004	0.004	0.000	0.000	0.000	0.000
157	B	158	MET	0	0.010	0.004	25.918	0.005	0.005	0.000	0.000	0.000	0.000
158	B	159	LYS	1	0.885	0.941	26.432	-0.072	-0.072	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.048	-0.025	28.578	0.007	0.007	0.000	0.000	0.000	0.000
160	B	161	LEU	0	0.043	0.022	27.248	0.003	0.003	0.000	0.000	0.000	0.000
161	B	162	ALA	0	-0.012	0.004	24.922	0.006	0.006	0.000	0.000	0.000	0.000
162	B	163	ARG	1	0.902	0.939	26.277	-0.085	-0.085	0.000	0.000	0.000	0.000
163	B	164	GLU	-1	-0.960	-0.964	28.800	0.064	0.064	0.000	0.000	0.000	0.000
164	B	165	GLY	0	0.000	-0.005	26.397	0.001	0.001	0.000	0.000	0.000	0.000
165	B	166	ALA	0	0.044	0.024	24.441	0.010	0.010	0.000	0.000	0.000	0.000
166	B	167	ARG	1	0.870	0.948	24.823	-0.075	-0.075	0.000	0.000	0.000	0.000
167	B	168	TYR	0	-0.035	-0.025	25.259	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	169	GLY	0	0.020	0.013	21.276	0.004	0.004	0.000	0.000	0.000	0.000
169	B	170	VAL	0	-0.059	-0.016	20.228	0.014	0.014	0.000	0.000	0.000	0.000
170	B	171	ARG	1	0.793	0.902	15.403	-0.261	-0.261	0.000	0.000	0.000	0.000
171	B	172	ALA	0	0.025	0.022	21.355	-0.017	-0.017	0.000	0.000	0.000	0.000
172	B	173	ASN	0	-0.012	-0.014	19.220	0.013	0.013	0.000	0.000	0.000	0.000
173	B	174	ALA	0	0.027	0.010	22.332	-0.014	-0.014	0.000	0.000	0.000	0.000
174	B	175	VAL	0	0.054	0.040	19.855	0.008	0.008	0.000	0.000	0.000	0.000
175	B	176	ALA	0	-0.002	0.005	22.626	-0.008	-0.008	0.000	0.000	0.000	0.000
176	B	177	PRO	0	0.011	0.007	24.072	0.000	0.000	0.000	0.000	0.000	0.000
177	B	178	GLY	0	0.000	-0.014	25.543	0.005	0.005	0.000	0.000	0.000	0.000
178	B	179	PHE	0	-0.018	-0.002	28.069	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	180	ILE	0	0.012	0.018	24.696	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	181	ASP	-1	-0.762	-0.845	27.941	-0.053	-0.053	0.000	0.000	0.000	0.000
181	B	182	THR	0	-0.031	-0.015	28.221	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	183	GLU	-1	-0.866	-0.957	30.326	-0.060	-0.060	0.000	0.000	0.000	0.000
183	B	184	MET	0	-0.002	0.013	33.439	0.003	0.003	0.000	0.000	0.000	0.000
184	B	185	THR	0	-0.036	-0.063	31.497	0.001	0.001	0.000	0.000	0.000	0.000
185	B	186	LEU	0	-0.018	-0.002	31.364	0.001	0.001	0.000	0.000	0.000	0.000
186	B	187	ALA	0	0.014	0.025	35.249	0.000	0.000	0.000	0.000	0.000	0.000
187	B	188	ILE	0	-0.072	-0.017	36.396	0.003	0.003	0.000	0.000	0.000	0.000
188	B	189	ARG	1	0.850	0.886	39.584	0.019	0.019	0.000	0.000	0.000	0.000
189	B	190	GLU	-1	-0.815	-0.913	38.857	-0.035	-0.035	0.000	0.000	0.000	0.000
190	B	191	ASP	-1	-0.821	-0.891	40.600	-0.020	-0.020	0.000	0.000	0.000	0.000
191	B	192	ILE	0	-0.040	-0.022	39.492	0.002	0.002	0.000	0.000	0.000	0.000
192	B	193	ARG	1	0.879	0.920	32.559	0.044	0.044	0.000	0.000	0.000	0.000
193	B	194	GLU	-1	-0.770	-0.845	36.642	-0.027	-0.027	0.000	0.000	0.000	0.000
194	B	195	LYS	1	0.831	0.910	38.333	0.010	0.010	0.000	0.000	0.000	0.000
195	B	196	ILE	0	-0.009	-0.010	34.138	0.002	0.002	0.000	0.000	0.000	0.000
196	B	197	THR	0	0.034	0.004	32.598	0.001	0.001	0.000	0.000	0.000	0.000
197	B	198	LYS	1	0.812	0.886	33.907	0.020	0.020	0.000	0.000	0.000	0.000
198	B	199	GLU	-1	-0.861	-0.900	35.139	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	200	ILE	0	-0.034	0.000	29.106	0.004	0.004	0.000	0.000	0.000	0.000
200	B	201	PRO	0	-0.011	0.003	29.115	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	202	PHE	0	-0.009	-0.015	22.281	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	203	ARG	1	0.831	0.919	28.164	0.014	0.014	0.000	0.000	0.000	0.000
203	B	204	ARG	1	0.795	0.868	22.111	0.071	0.071	0.000	0.000	0.000	0.000
204	B	205	PHE	0	0.015	0.016	28.670	0.005	0.005	0.000	0.000	0.000	0.000
205	B	206	GLY	0	0.018	-0.002	24.964	-0.005	-0.005	0.000	0.000	0.000	0.000
206	B	207	LYS	1	0.880	0.910	22.580	0.080	0.080	0.000	0.000	0.000	0.000
207	B	208	PRO	0	0.052	0.008	22.706	0.002	0.002	0.000	0.000	0.000	0.000
208	B	209	GLU	-1	-0.853	-0.924	16.656	-0.237	-0.237	0.000	0.000	0.000	0.000
209	B	210	GLU	-1	-0.754	-0.836	17.898	-0.096	-0.096	0.000	0.000	0.000	0.000
210	B	211	ILE	0	-0.033	-0.019	18.522	0.014	0.014	0.000	0.000	0.000	0.000
211	B	212	ALA	0	0.018	0.015	18.049	0.017	0.017	0.000	0.000	0.000	0.000
212	B	213	TRP	0	0.061	0.021	9.541	0.009	0.009	0.000	0.000	0.000	0.000
213	B	214	ALA	0	-0.054	-0.012	14.151	0.029	0.029	0.000	0.000	0.000	0.000
214	B	215	VAL	0	0.010	-0.014	16.128	0.037	0.037	0.000	0.000	0.000	0.000
215	B	216	ALA	0	0.042	0.031	12.604	0.032	0.032	0.000	0.000	0.000	0.000
216	B	217	PHE	0	-0.007	0.000	10.660	0.043	0.043	0.000	0.000	0.000	0.000
217	B	218	LEU	0	-0.016	0.011	12.540	0.089	0.089	0.000	0.000	0.000	0.000
218	B	219	LEU	0	0.044	0.035	15.067	0.035	0.035	0.000	0.000	0.000	0.000
219	B	220	SER	0	0.044	0.032	8.696	0.071	0.071	0.000	0.000	0.000	0.000
220	B	221	PRO	0	-0.036	0.000	10.947	0.057	0.057	0.000	0.000	0.000	0.000
221	B	222	VAL	0	-0.034	-0.017	5.896	-0.025	-0.025	0.000	0.000	0.000	0.000
222	B	223	ALA	0	-0.015	-0.016	7.920	0.153	0.153	0.000	0.000	0.000	0.000
223	B	224	SER	0	0.001	-0.030	9.252	-0.086	-0.086	0.000	0.000	0.000	0.000
224	B	225	SER	0	0.023	0.028	12.619	-0.103	-0.103	0.000	0.000	0.000	0.000
225	B	226	TYR	0	-0.004	-0.006	14.535	-0.064	-0.064	0.000	0.000	0.000	0.000
226	B	227	VAL	0	-0.041	-0.009	15.196	-0.038	-0.038	0.000	0.000	0.000	0.000
227	B	228	THR	0	0.047	0.012	17.804	-0.016	-0.016	0.000	0.000	0.000	0.000
228	B	229	GLY	0	0.045	0.024	21.131	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	230	GLU	-1	-0.878	-0.924	20.121	0.103	0.103	0.000	0.000	0.000	0.000
230	B	231	VAL	0	-0.084	-0.055	22.786	-0.010	-0.010	0.000	0.000	0.000	0.000
231	B	232	LEU	0	0.025	0.019	16.793	0.002	0.002	0.000	0.000	0.000	0.000
232	B	233	ARG	1	0.819	0.885	21.140	-0.052	-0.052	0.000	0.000	0.000	0.000
233	B	234	VAL	0	0.006	0.008	19.819	0.000	0.000	0.000	0.000	0.000	0.000
234	B	235	ASN	0	0.007	-0.034	22.515	-0.008	-0.008	0.000	0.000	0.000	0.000
235	B	236	GLY	0	0.059	0.042	24.118	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	237	ALA	0	0.013	-0.011	25.404	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	238	HIS	0	-0.061	-0.040	27.349	0.001	0.001	0.000	0.000	0.000	0.000
238	B	239	HIS	0	0.004	0.003	28.965	0.000	0.000	0.000	0.000	0.000	0.000
239	B	240	THR	0	0.036	0.033	27.282	0.003	0.003	0.000	0.000	0.000	0.000

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