FMO DATABASE

FMODB ID: R95R8

Calculation Name: 3UDC-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UDC

Chain ID: D

ChEMBL ID:

UniProt ID: Q8R6L9

Base Structure: X-ray

Registration Date: 2023-06-21

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2786443.775389
FMO2-HF: Nuclear repulsion	2680562.448343
FMO2-HF: Total energy	-105881.327046
FMO2-MP2: Total energy	-106189.632429

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(D:13:TYR)

Summations of interaction energy for fragment #1(D:13:TYR)

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.
-2.13	-0.661	-0.021	-0.684	-0.764	0.002

Interaction energy analysis for fragmet #1(D:13:TYR)

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 : -0.036

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	D	15	ILE	0	0.022	0.001	3.801	-2.788	-1.319	-0.021	-0.684	-0.764	0.002
4	D	16	LYN	0	0.036	0.034	5.507	-0.006	-0.006	0.000	0.000	0.000	0.000
5	D	17	ALA	0	0.037	0.016	8.463	0.072	0.072	0.000	0.000	0.000	0.000
6	D	18	VAL	0	0.024	0.020	10.333	0.081	0.081	0.000	0.000	0.000	0.000
7	D	19	LYS	1	0.988	0.974	12.413	0.019	0.019	0.000	0.000	0.000	0.000
8	D	20	PHE	0	0.033	0.035	12.804	0.018	0.018	0.000	0.000	0.000	0.000
9	D	21	LEU	0	0.035	-0.003	14.004	0.042	0.042	0.000	0.000	0.000	0.000
10	D	22	LEU	0	-0.010	0.000	16.140	0.040	0.040	0.000	0.000	0.000	0.000
11	D	23	ASP	-1	-0.917	-0.957	17.728	-0.049	-0.049	0.000	0.000	0.000	0.000
12	D	24	VAL	0	0.007	0.013	17.945	0.017	0.017	0.000	0.000	0.000	0.000
13	D	25	LEU	0	0.020	0.000	19.521	0.014	0.014	0.000	0.000	0.000	0.000
14	D	26	LYS	1	0.901	0.963	21.175	0.081	0.081	0.000	0.000	0.000	0.000
15	D	27	ILE	0	-0.001	-0.003	22.825	0.014	0.014	0.000	0.000	0.000	0.000
16	D	28	LEU	0	-0.014	-0.004	23.412	0.011	0.011	0.000	0.000	0.000	0.000
17	D	29	ILE	0	-0.003	-0.004	25.504	0.011	0.011	0.000	0.000	0.000	0.000
18	D	30	ILE	0	-0.012	0.006	27.829	0.010	0.010	0.000	0.000	0.000	0.000
19	D	31	ALA	0	0.031	0.017	29.287	0.008	0.008	0.000	0.000	0.000	0.000
20	D	32	PHE	0	-0.005	-0.005	30.481	0.005	0.005	0.000	0.000	0.000	0.000
21	D	33	ILE	0	-0.013	-0.008	31.900	0.006	0.006	0.000	0.000	0.000	0.000
22	D	34	GLY	0	0.006	0.000	33.677	0.006	0.006	0.000	0.000	0.000	0.000
23	D	35	ILE	0	-0.011	-0.006	34.773	0.004	0.004	0.000	0.000	0.000	0.000
24	D	36	LYS	1	0.950	0.982	36.264	0.087	0.087	0.000	0.000	0.000	0.000
25	D	37	PHE	0	-0.004	0.011	37.989	0.004	0.004	0.000	0.000	0.000	0.000
26	D	38	ALA	0	0.025	0.007	39.537	0.004	0.004	0.000	0.000	0.000	0.000
27	D	39	ASP	-1	-0.912	-0.965	40.109	-0.062	-0.062	0.000	0.000	0.000	0.000
28	D	40	PHE	0	-0.041	-0.017	42.527	0.003	0.003	0.000	0.000	0.000	0.000
29	D	41	LEU	0	0.017	-0.010	43.133	0.003	0.003	0.000	0.000	0.000	0.000
30	D	42	ILE	0	0.005	0.027	44.983	0.003	0.003	0.000	0.000	0.000	0.000
31	D	43	TYR	0	0.033	0.019	46.890	0.002	0.002	0.000	0.000	0.000	0.000
32	D	44	ARG	1	0.964	0.975	48.536	0.031	0.031	0.000	0.000	0.000	0.000
33	D	45	PHE	0	-0.028	-0.016	49.904	0.002	0.002	0.000	0.000	0.000	0.000
34	D	46	TYR	0	-0.048	-0.017	51.246	0.002	0.002	0.000	0.000	0.000	0.000
35	D	47	LYS	1	0.885	0.913	52.914	0.038	0.038	0.000	0.000	0.000	0.000
36	D	48	LEU	0	-0.033	-0.016	54.514	0.001	0.001	0.000	0.000	0.000	0.000
37	D	49	TYR	0	0.055	0.027	55.923	0.001	0.001	0.000	0.000	0.000	0.000
38	D	50	SER	0	-0.113	-0.059	56.687	0.000	0.000	0.000	0.000	0.000	0.000
39	D	51	LYS	1	0.956	0.947	58.173	0.032	0.032	0.000	0.000	0.000	0.000
40	D	52	SER	0	0.028	0.017	61.242	0.001	0.001	0.000	0.000	0.000	0.000
41	D	53	LYS	1	0.896	0.976	62.060	0.029	0.029	0.000	0.000	0.000	0.000
42	D	54	ILE	0	0.058	0.019	63.793	0.000	0.000	0.000	0.000	0.000	0.000
43	D	55	GLN	0	0.019	0.013	62.074	-0.001	-0.001	0.000	0.000	0.000	0.000
44	D	56	LEU	0	0.014	-0.001	59.219	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	57	PRO	0	0.044	0.033	62.356	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	58	GLN	0	0.031	0.034	57.325	0.000	0.000	0.000	0.000	0.000	0.000
47	D	59	ARG	1	1.047	1.034	58.684	0.030	0.030	0.000	0.000	0.000	0.000
48	D	60	LYS	1	0.904	0.947	57.741	0.028	0.028	0.000	0.000	0.000	0.000
49	D	61	ILE	0	0.110	0.046	55.063	-0.001	-0.001	0.000	0.000	0.000	0.000
50	D	62	ASP	-1	-0.839	-0.901	53.984	-0.040	-0.040	0.000	0.000	0.000	0.000
51	D	63	THR	0	-0.065	-0.038	52.506	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	64	LEU	0	0.044	0.031	51.918	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	65	THR	0	0.033	0.021	49.712	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	66	SER	0	-0.071	-0.037	48.165	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	67	LEU	0	0.020	0.021	47.035	-0.003	-0.003	0.000	0.000	0.000	0.000
56	D	68	THR	0	0.001	-0.013	45.924	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	69	LYS	1	0.964	0.968	43.059	0.055	0.055	0.000	0.000	0.000	0.000
58	D	70	ASN	0	-0.027	-0.021	42.454	-0.006	-0.006	0.000	0.000	0.000	0.000
59	D	71	ALA	0	0.007	0.025	41.564	-0.003	-0.003	0.000	0.000	0.000	0.000
60	D	72	VAL	0	0.043	0.011	39.373	-0.001	-0.001	0.000	0.000	0.000	0.000
61	D	73	ARG	1	0.963	0.980	37.798	0.073	0.073	0.000	0.000	0.000	0.000
62	D	74	TYR	0	-0.017	-0.008	36.693	-0.006	-0.006	0.000	0.000	0.000	0.000
63	D	75	ILE	0	0.023	0.020	36.187	-0.002	-0.002	0.000	0.000	0.000	0.000
64	D	76	ILE	0	0.000	-0.004	33.152	-0.001	-0.001	0.000	0.000	0.000	0.000
65	D	77	TYR	0	-0.030	-0.020	32.323	-0.005	-0.005	0.000	0.000	0.000	0.000
66	D	78	PHE	0	0.022	0.018	31.249	-0.006	-0.006	0.000	0.000	0.000	0.000
67	D	79	LEU	0	0.017	0.015	30.828	-0.001	-0.001	0.000	0.000	0.000	0.000
68	D	80	ALA	0	0.000	-0.002	28.046	-0.001	-0.001	0.000	0.000	0.000	0.000
69	D	81	GLY	0	0.022	0.003	26.534	-0.009	-0.009	0.000	0.000	0.000	0.000
70	D	82	ALA	0	0.048	0.016	26.207	-0.007	-0.007	0.000	0.000	0.000	0.000
71	D	83	SER	0	-0.038	-0.022	25.083	0.010	0.010	0.000	0.000	0.000	0.000
72	D	84	ILE	0	0.005	-0.015	21.450	0.002	0.002	0.000	0.000	0.000	0.000
73	D	85	LEU	0	-0.021	-0.006	21.327	-0.014	-0.014	0.000	0.000	0.000	0.000
74	D	86	LYS	1	0.939	0.975	21.844	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	87	LEU	0	-0.018	-0.022	17.711	0.017	0.017	0.000	0.000	0.000	0.000
76	D	88	PHE	0	-0.061	-0.013	16.966	-0.023	-0.023	0.000	0.000	0.000	0.000
77	D	89	ASN	0	-0.014	-0.011	15.799	-0.018	-0.018	0.000	0.000	0.000	0.000
78	D	90	ILE	0	0.018	0.029	19.033	0.011	0.011	0.000	0.000	0.000	0.000
79	D	91	ASP	-1	-0.802	-0.912	22.709	0.027	0.027	0.000	0.000	0.000	0.000
80	D	92	MET	0	-0.034	-0.044	25.015	-0.010	-0.010	0.000	0.000	0.000	0.000
81	D	93	THR	0	0.028	0.025	27.501	-0.002	-0.002	0.000	0.000	0.000	0.000
82	D	94	SER	0	-0.026	-0.015	28.667	-0.003	-0.003	0.000	0.000	0.000	0.000
83	D	95	LEU	0	-0.028	-0.005	28.419	-0.005	-0.005	0.000	0.000	0.000	0.000
84	D	96	LEU	0	-0.002	0.003	30.469	-0.003	-0.003	0.000	0.000	0.000	0.000
85	D	97	ALA	0	-0.014	-0.005	33.202	-0.001	-0.001	0.000	0.000	0.000	0.000
86	D	98	VAL	0	0.013	0.016	33.266	-0.002	-0.002	0.000	0.000	0.000	0.000
87	D	99	ALA	0	-0.011	-0.018	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	100	GLY	0	0.023	-0.002	35.999	0.000	0.000	0.000	0.000	0.000	0.000
89	D	101	ILE	0	0.045	0.026	38.550	0.002	0.002	0.000	0.000	0.000	0.000
90	D	102	GLY	0	0.007	0.008	39.800	0.001	0.001	0.000	0.000	0.000	0.000
91	D	103	SER	0	-0.044	-0.027	38.877	0.002	0.002	0.000	0.000	0.000	0.000
92	D	104	LEU	0	-0.014	0.007	41.484	0.002	0.002	0.000	0.000	0.000	0.000
93	D	105	ALA	0	0.024	0.011	44.232	0.001	0.001	0.000	0.000	0.000	0.000
94	D	106	ILE	0	-0.027	-0.018	42.718	0.000	0.000	0.000	0.000	0.000	0.000
95	D	107	GLY	0	-0.004	0.002	45.159	0.001	0.001	0.000	0.000	0.000	0.000
96	D	108	PHE	0	-0.003	-0.003	46.555	0.002	0.002	0.000	0.000	0.000	0.000
97	D	109	GLY	0	-0.015	-0.004	49.302	0.001	0.001	0.000	0.000	0.000	0.000
98	D	110	ALA	0	-0.020	-0.014	49.536	0.000	0.000	0.000	0.000	0.000	0.000
99	D	111	GLN	0	0.018	0.007	51.362	0.001	0.001	0.000	0.000	0.000	0.000
100	D	112	ASN	0	-0.022	-0.021	53.098	0.002	0.002	0.000	0.000	0.000	0.000
101	D	113	LEU	0	0.031	0.029	52.765	0.000	0.000	0.000	0.000	0.000	0.000
102	D	114	VAL	0	0.013	0.001	51.798	0.000	0.000	0.000	0.000	0.000	0.000
103	D	115	LYS	1	0.938	0.978	55.060	0.010	0.010	0.000	0.000	0.000	0.000
104	D	116	ASP	-1	-0.849	-0.928	58.137	-0.014	-0.014	0.000	0.000	0.000	0.000
105	D	117	MET	0	-0.055	-0.041	54.180	0.000	0.000	0.000	0.000	0.000	0.000
106	D	118	ILE	0	0.002	0.013	55.757	0.000	0.000	0.000	0.000	0.000	0.000
107	D	119	SER	0	0.011	0.006	59.716	0.001	0.001	0.000	0.000	0.000	0.000
108	D	120	GLY	0	0.033	0.001	62.626	0.000	0.000	0.000	0.000	0.000	0.000
109	D	121	PHE	0	-0.077	-0.039	61.153	0.000	0.000	0.000	0.000	0.000	0.000
110	D	122	PHE	0	-0.001	-0.016	61.287	0.000	0.000	0.000	0.000	0.000	0.000
111	D	123	ILE	0	0.009	0.024	65.601	0.000	0.000	0.000	0.000	0.000	0.000
112	D	124	ILE	0	-0.071	-0.050	64.996	0.000	0.000	0.000	0.000	0.000	0.000
113	D	125	PHE	0	-0.062	-0.022	65.718	0.000	0.000	0.000	0.000	0.000	0.000
114	D	126	GLU	-1	-0.928	-0.967	67.593	-0.004	-0.004	0.000	0.000	0.000	0.000
115	D	127	ASP	-1	-0.961	-0.969	70.460	-0.007	-0.007	0.000	0.000	0.000	0.000
116	D	128	GLN	0	-0.035	-0.009	69.344	0.000	0.000	0.000	0.000	0.000	0.000
117	D	129	PHE	0	-0.040	-0.045	71.008	0.000	0.000	0.000	0.000	0.000	0.000
118	D	130	SER	0	0.059	0.044	73.796	0.000	0.000	0.000	0.000	0.000	0.000
119	D	131	VAL	0	-0.058	-0.053	73.668	0.000	0.000	0.000	0.000	0.000	0.000
120	D	132	GLY	0	-0.012	-0.008	75.993	0.000	0.000	0.000	0.000	0.000	0.000
121	D	133	ASP	-1	-0.855	-0.913	78.542	-0.007	-0.007	0.000	0.000	0.000	0.000
122	D	134	TYR	0	-0.021	-0.018	79.371	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	135	VAL	0	0.023	0.010	75.634	0.001	0.001	0.000	0.000	0.000	0.000
124	D	136	THR	0	-0.038	-0.024	78.181	0.000	0.000	0.000	0.000	0.000	0.000
125	D	137	ILE	0	0.032	0.004	71.737	0.001	0.001	0.000	0.000	0.000	0.000
126	D	138	ASN	0	-0.037	-0.030	69.203	0.000	0.000	0.000	0.000	0.000	0.000
127	D	139	GLY	0	-0.009	-0.001	73.645	0.000	0.000	0.000	0.000	0.000	0.000
128	D	140	ILE	0	0.024	0.029	74.764	0.000	0.000	0.000	0.000	0.000	0.000
129	D	141	SER	0	0.002	-0.014	76.895	0.001	0.001	0.000	0.000	0.000	0.000
130	D	142	GLY	0	-0.018	-0.016	78.829	0.000	0.000	0.000	0.000	0.000	0.000
131	D	143	THR	0	0.011	0.004	79.334	0.001	0.001	0.000	0.000	0.000	0.000
132	D	144	VAL	0	-0.036	0.007	74.427	-0.001	-0.001	0.000	0.000	0.000	0.000
133	D	145	GLU	-1	-0.854	-0.916	74.643	-0.014	-0.014	0.000	0.000	0.000	0.000
134	D	146	GLU	-1	-0.929	-0.979	68.707	-0.017	-0.017	0.000	0.000	0.000	0.000
135	D	147	ILE	0	0.035	0.021	68.204	0.000	0.000	0.000	0.000	0.000	0.000
136	D	148	GLY	0	-0.017	0.003	65.454	0.000	0.000	0.000	0.000	0.000	0.000
137	D	149	LEU	0	0.030	0.013	59.236	0.000	0.000	0.000	0.000	0.000	0.000
138	D	150	ARG	1	0.896	0.952	58.444	0.019	0.019	0.000	0.000	0.000	0.000
139	D	151	VAL	0	-0.046	-0.031	61.684	0.000	0.000	0.000	0.000	0.000	0.000
140	D	152	THR	0	0.081	0.052	64.984	0.000	0.000	0.000	0.000	0.000	0.000
141	D	153	LYS	1	0.822	0.919	67.144	0.017	0.017	0.000	0.000	0.000	0.000
142	D	154	ILE	0	0.078	0.042	71.519	0.000	0.000	0.000	0.000	0.000	0.000
143	D	155	ARG	1	0.866	0.943	74.941	0.014	0.014	0.000	0.000	0.000	0.000
144	D	156	GLY	0	0.087	0.051	77.910	0.001	0.001	0.000	0.000	0.000	0.000
145	D	157	PHE	0	-0.041	-0.024	80.532	0.000	0.000	0.000	0.000	0.000	0.000
146	D	158	SER	0	-0.084	-0.045	83.679	0.000	0.000	0.000	0.000	0.000	0.000
147	D	159	ASP	-1	-0.827	-0.925	79.265	-0.011	-0.011	0.000	0.000	0.000	0.000
148	D	160	GLY	0	-0.041	0.009	77.974	0.000	0.000	0.000	0.000	0.000	0.000
149	D	161	LEU	0	-0.088	-0.057	72.488	0.000	0.000	0.000	0.000	0.000	0.000
150	D	162	HIS	0	0.021	0.013	72.990	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	163	ILE	0	-0.044	-0.034	66.952	0.000	0.000	0.000	0.000	0.000	0.000
152	D	164	ILE	0	0.055	0.024	67.918	0.000	0.000	0.000	0.000	0.000	0.000
153	D	165	PRO	0	-0.038	-0.033	62.597	0.000	0.000	0.000	0.000	0.000	0.000
154	D	166	ASN	0	0.067	0.028	63.134	0.001	0.001	0.000	0.000	0.000	0.000
155	D	167	GLY	0	-0.020	0.001	61.767	0.001	0.001	0.000	0.000	0.000	0.000
156	D	168	GLU	-1	-1.009	-1.002	62.712	-0.010	-0.010	0.000	0.000	0.000	0.000
157	D	169	ILE	0	0.001	0.008	65.582	0.000	0.000	0.000	0.000	0.000	0.000
158	D	170	LYS	1	0.913	0.969	65.585	0.007	0.007	0.000	0.000	0.000	0.000
159	D	171	MET	0	0.025	0.019	69.204	0.000	0.000	0.000	0.000	0.000	0.000
160	D	172	VAL	0	-0.008	-0.001	71.619	-0.001	-0.001	0.000	0.000	0.000	0.000
161	D	173	THR	0	-0.049	-0.024	73.994	0.000	0.000	0.000	0.000	0.000	0.000
162	D	174	ASN	0	0.050	0.002	77.640	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	175	LEU	0	-0.056	-0.015	79.261	0.000	0.000	0.000	0.000	0.000	0.000
164	D	176	THR	0	-0.003	-0.010	81.929	0.000	0.000	0.000	0.000	0.000	0.000
165	D	177	LYS	1	1.035	1.019	78.267	0.006	0.006	0.000	0.000	0.000	0.000
166	D	178	ASP	-1	-0.881	-0.917	83.169	-0.004	-0.004	0.000	0.000	0.000	0.000
167	D	179	SER	0	-0.133	-0.086	86.076	0.000	0.000	0.000	0.000	0.000	0.000
168	D	180	MET	0	-0.013	0.045	86.484	0.000	0.000	0.000	0.000	0.000	0.000
169	D	181	MET	0	0.034	0.016	88.937	0.000	0.000	0.000	0.000	0.000	0.000
170	D	182	ALA	0	-0.062	-0.014	91.082	0.000	0.000	0.000	0.000	0.000	0.000
171	D	183	VAL	0	-0.002	-0.015	92.821	0.000	0.000	0.000	0.000	0.000	0.000
172	D	184	VAL	0	-0.035	-0.007	95.126	0.000	0.000	0.000	0.000	0.000	0.000
173	D	185	ASN	0	-0.003	-0.001	94.783	0.000	0.000	0.000	0.000	0.000	0.000
174	D	186	ILE	0	-0.030	-0.011	98.659	0.000	0.000	0.000	0.000	0.000	0.000
175	D	187	ALA	0	0.015	0.001	101.641	0.000	0.000	0.000	0.000	0.000	0.000
176	D	188	PHE	0	0.030	0.010	103.577	0.000	0.000	0.000	0.000	0.000	0.000
177	D	189	PRO	0	0.034	0.023	106.820	0.000	0.000	0.000	0.000	0.000	0.000
178	D	190	ILE	0	-0.067	-0.008	106.501	0.000	0.000	0.000	0.000	0.000	0.000
179	D	191	ASP	-1	-0.993	-1.007	109.675	-0.003	-0.003	0.000	0.000	0.000	0.000
180	D	192	GLU	-1	-0.829	-0.908	111.482	-0.003	-0.003	0.000	0.000	0.000	0.000
181	D	193	ASP	-1	-0.892	-0.943	113.498	-0.002	-0.002	0.000	0.000	0.000	0.000
182	D	194	VAL	0	0.015	-0.016	109.616	0.000	0.000	0.000	0.000	0.000	0.000
183	D	195	ASP	-1	-0.898	-0.951	111.727	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	196	LYS	1	0.954	1.008	113.888	0.003	0.003	0.000	0.000	0.000	0.000
185	D	197	ILE	0	0.019	-0.003	108.952	0.000	0.000	0.000	0.000	0.000	0.000
186	D	198	ILE	0	-0.046	-0.024	108.072	0.000	0.000	0.000	0.000	0.000	0.000
187	D	199	GLU	-1	-0.894	-0.942	109.910	-0.003	-0.003	0.000	0.000	0.000	0.000
188	D	200	GLY	0	0.007	-0.004	112.078	0.000	0.000	0.000	0.000	0.000	0.000
189	D	201	LEU	0	-0.043	-0.029	105.312	0.000	0.000	0.000	0.000	0.000	0.000
190	D	202	GLN	0	0.013	-0.005	107.380	0.000	0.000	0.000	0.000	0.000	0.000
191	D	203	GLU	-1	-0.928	-0.955	108.951	-0.003	-0.003	0.000	0.000	0.000	0.000
192	D	204	ILE	0	-0.018	-0.007	105.601	0.000	0.000	0.000	0.000	0.000	0.000
193	D	205	CYS	0	-0.068	-0.026	104.531	0.000	0.000	0.000	0.000	0.000	0.000
194	D	206	GLU	-1	-0.914	-0.952	105.733	-0.003	-0.003	0.000	0.000	0.000	0.000
195	D	207	GLU	-1	-1.016	-1.015	107.967	-0.004	-0.004	0.000	0.000	0.000	0.000
196	D	208	VAL	0	-0.039	-0.037	102.083	0.000	0.000	0.000	0.000	0.000	0.000
197	D	209	LYS	1	0.933	0.972	103.125	0.003	0.003	0.000	0.000	0.000	0.000
198	D	210	LYS	1	0.907	0.960	104.534	0.004	0.004	0.000	0.000	0.000	0.000
199	D	211	SER	0	-0.091	-0.067	105.153	0.000	0.000	0.000	0.000	0.000	0.000
200	D	212	ARG	1	0.775	0.903	97.591	0.006	0.006	0.000	0.000	0.000	0.000
201	D	213	ASP	-1	-0.834	-0.913	99.678	-0.006	-0.006	0.000	0.000	0.000	0.000
202	D	214	ASP	-1	-0.821	-0.889	95.044	-0.006	-0.006	0.000	0.000	0.000	0.000
203	D	215	LEU	0	-0.016	-0.010	95.205	0.000	0.000	0.000	0.000	0.000	0.000
204	D	216	ILE	0	-0.016	-0.014	92.367	0.000	0.000	0.000	0.000	0.000	0.000
205	D	217	GLU	-1	-1.002	-0.993	95.706	-0.002	-0.002	0.000	0.000	0.000	0.000
206	D	218	GLY	0	-0.016	0.026	97.662	0.000	0.000	0.000	0.000	0.000	0.000
207	D	219	PRO	0	-0.020	-0.050	99.646	0.000	0.000	0.000	0.000	0.000	0.000
208	D	220	THR	0	0.012	-0.006	100.436	0.000	0.000	0.000	0.000	0.000	0.000
209	D	221	VAL	0	0.044	0.025	101.423	0.000	0.000	0.000	0.000	0.000	0.000
210	D	222	LEU	0	-0.045	-0.034	97.744	0.000	0.000	0.000	0.000	0.000	0.000
211	D	223	GLY	0	0.017	-0.010	102.179	0.000	0.000	0.000	0.000	0.000	0.000
212	D	224	ILE	0	0.050	0.029	102.918	0.000	0.000	0.000	0.000	0.000	0.000
213	D	225	THR	0	-0.072	-0.031	96.879	0.000	0.000	0.000	0.000	0.000	0.000
214	D	226	ASP	-1	-0.868	-0.941	98.141	-0.002	-0.002	0.000	0.000	0.000	0.000
215	D	227	MET	0	-0.035	-0.013	100.174	0.000	0.000	0.000	0.000	0.000	0.000
216	D	228	GLN	0	-0.022	-0.007	98.202	0.000	0.000	0.000	0.000	0.000	0.000
217	D	229	ASP	-1	-0.856	-0.923	101.542	-0.003	-0.003	0.000	0.000	0.000	0.000
218	D	230	SER	0	0.000	-0.029	104.579	0.000	0.000	0.000	0.000	0.000	0.000
219	D	231	LYS	1	0.893	0.941	100.334	0.003	0.003	0.000	0.000	0.000	0.000
220	D	232	LEU	0	0.015	0.017	104.019	0.000	0.000	0.000	0.000	0.000	0.000
221	D	233	VAL	0	-0.022	-0.025	99.026	0.000	0.000	0.000	0.000	0.000	0.000
222	D	234	ILE	0	0.010	0.013	101.980	0.000	0.000	0.000	0.000	0.000	0.000
223	D	235	MET	0	-0.021	0.010	94.804	0.000	0.000	0.000	0.000	0.000	0.000
224	D	236	VAL	0	0.018	0.010	99.940	0.000	0.000	0.000	0.000	0.000	0.000
225	D	237	TYR	0	-0.030	-0.026	95.697	0.000	0.000	0.000	0.000	0.000	0.000
226	D	238	ALA	0	0.058	0.011	95.902	0.000	0.000	0.000	0.000	0.000	0.000
227	D	239	LYS	1	0.979	1.003	91.266	0.003	0.003	0.000	0.000	0.000	0.000
228	D	240	THR	0	-0.013	-0.008	92.372	0.000	0.000	0.000	0.000	0.000	0.000
229	D	241	GLN	0	0.046	0.016	90.914	0.000	0.000	0.000	0.000	0.000	0.000
230	D	242	PRO	0	-0.009	-0.023	86.132	0.000	0.000	0.000	0.000	0.000	0.000
231	D	243	MET	0	-0.024	-0.038	83.257	0.000	0.000	0.000	0.000	0.000	0.000
232	D	244	GLN	0	-0.044	-0.013	88.455	0.000	0.000	0.000	0.000	0.000	0.000
233	D	245	LYS	1	0.897	0.962	88.155	0.006	0.006	0.000	0.000	0.000	0.000
234	D	246	TRP	0	0.083	0.017	85.850	0.000	0.000	0.000	0.000	0.000	0.000
235	D	247	ALA	0	-0.055	-0.028	92.845	0.000	0.000	0.000	0.000	0.000	0.000
236	D	248	VAL	0	0.076	0.038	95.467	0.000	0.000	0.000	0.000	0.000	0.000
237	D	249	GLU	-1	-0.821	-0.914	92.747	-0.006	-0.006	0.000	0.000	0.000	0.000
238	D	250	ARG	1	0.897	0.940	92.934	0.007	0.007	0.000	0.000	0.000	0.000
239	D	251	ASP	-1	-0.854	-0.915	98.340	-0.005	-0.005	0.000	0.000	0.000	0.000
240	D	252	ILE	0	0.047	0.019	99.540	0.000	0.000	0.000	0.000	0.000	0.000
241	D	253	ARG	1	0.907	0.954	94.470	0.006	0.006	0.000	0.000	0.000	0.000
242	D	254	TYR	0	-0.013	-0.005	101.990	0.000	0.000	0.000	0.000	0.000	0.000
243	D	255	ARG	1	0.934	0.953	104.365	0.005	0.005	0.000	0.000	0.000	0.000
244	D	256	VAL	0	0.067	0.037	104.211	0.000	0.000	0.000	0.000	0.000	0.000
245	D	257	LYS	1	0.852	0.955	105.802	0.005	0.005	0.000	0.000	0.000	0.000
246	D	258	LYS	1	0.935	0.957	107.564	0.005	0.005	0.000	0.000	0.000	0.000
247	D	259	MET	0	-0.018	0.010	108.907	0.000	0.000	0.000	0.000	0.000	0.000
248	D	260	PHE	0	-0.013	-0.012	106.691	0.000	0.000	0.000	0.000	0.000	0.000
249	D	261	ASP	-1	-0.904	-0.958	111.457	-0.005	-0.005	0.000	0.000	0.000	0.000
250	D	262	GLN	0	-0.048	-0.029	113.747	0.000	0.000	0.000	0.000	0.000	0.000
251	D	263	LYS	1	0.905	0.951	114.477	0.003	0.003	0.000	0.000	0.000	0.000
252	D	264	ASN	0	-0.071	-0.028	116.431	0.000	0.000	0.000	0.000	0.000	0.000
253	D	265	ILE	0	-0.004	0.014	111.781	0.000	0.000	0.000	0.000	0.000	0.000
254	D	266	SER	0	0.010	0.015	113.132	0.000	0.000	0.000	0.000	0.000	0.000
255	D	267	PHE	0	-0.027	-0.029	108.258	0.000	0.000	0.000	0.000	0.000	0.000
256	D	268	PRO	0	-0.003	0.016	104.871	0.000	0.000	0.000	0.000	0.000	0.000
257	D	269	TYR	0	-0.059	-0.039	105.923	0.000	0.000	0.000	0.000	0.000	0.000
258	D	270	PRO	0	0.004	0.009	104.290	0.000	0.000	0.000	0.000	0.000	0.000
259	D	271	GLN	0	0.023	0.005	106.305	0.000	0.000	0.000	0.000	0.000	0.000
260	D	272	MET	0	-0.057	-0.013	108.203	0.000	0.000	0.000	0.000	0.000	0.000
261	D	273	ASP	-1	-0.897	-0.963	109.698	-0.003	-0.003	0.000	0.000	0.000	0.000
262	D	274	VAL	0	-0.013	0.011	112.092	0.000	0.000	0.000	0.000	0.000	0.000
263	D	275	ASN	0	0.008	0.001	113.770	0.000	0.000	0.000	0.000	0.000	0.000
264	D	276	PHE	0	-0.003	-0.012	115.372	0.000	0.000	0.000	0.000	0.000	0.000
265	D	277	LYS	1	0.961	0.975	114.605	0.003	0.003	0.000	0.000	0.000	0.000
266	D	278	ARG	1	0.966	0.988	118.439	0.003	0.003	0.000	0.000	0.000	0.000
267	D	279	VAL	0	0.019	0.016	117.384	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:13:TYR)