FMO DATABASE

FMODB ID: QY1QY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2786121.614241
FMO2-HF: Nuclear repulsion	2680237.833918
FMO2-HF: Total energy	-105883.780323
FMO2-MP2: Total energy	-106191.92394

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.
-0.34	1.493	-0.02	-0.853	-0.959	0.001

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 : -0.042 / 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	0.004	0.015	3.801	-1.256	0.480	-0.019	-0.848	-0.869	0.001
4	D	16	LYN	0	0.028	0.009	4.722	0.303	0.400	-0.001	-0.005	-0.090	0.000
5	D	17	ALA	0	0.028	0.010	8.462	0.123	0.123	0.000	0.000	0.000	0.000
6	D	18	VAL	0	0.029	0.019	10.333	0.095	0.095	0.000	0.000	0.000	0.000
7	D	19	LYS	1	0.909	0.925	12.420	0.150	0.150	0.000	0.000	0.000	0.000
8	D	20	PHE	0	0.027	0.026	12.837	0.028	0.028	0.000	0.000	0.000	0.000
9	D	21	LEU	0	0.035	0.002	13.624	0.045	0.045	0.000	0.000	0.000	0.000
10	D	22	LEU	0	0.001	0.006	16.139	0.036	0.036	0.000	0.000	0.000	0.000
11	D	23	ASP	-1	-0.828	-0.904	17.717	-0.088	-0.088	0.000	0.000	0.000	0.000
12	D	24	VAL	0	0.037	0.021	18.015	0.019	0.019	0.000	0.000	0.000	0.000
13	D	25	LEU	0	0.022	0.007	19.538	0.016	0.016	0.000	0.000	0.000	0.000
14	D	26	LYS	1	0.856	0.939	20.718	0.084	0.084	0.000	0.000	0.000	0.000
15	D	27	ILE	0	-0.014	-0.009	22.342	0.010	0.010	0.000	0.000	0.000	0.000
16	D	28	LEU	0	0.011	0.010	23.100	0.009	0.009	0.000	0.000	0.000	0.000
17	D	29	ILE	0	-0.013	-0.008	25.910	0.008	0.008	0.000	0.000	0.000	0.000
18	D	30	ILE	0	-0.006	0.002	27.845	0.006	0.006	0.000	0.000	0.000	0.000
19	D	31	ALA	0	0.026	0.018	29.288	0.005	0.005	0.000	0.000	0.000	0.000
20	D	32	PHE	0	-0.007	-0.004	30.575	0.005	0.005	0.000	0.000	0.000	0.000
21	D	33	ILE	0	-0.010	-0.011	31.272	0.004	0.004	0.000	0.000	0.000	0.000
22	D	34	GLY	0	0.015	0.009	33.675	0.003	0.003	0.000	0.000	0.000	0.000
23	D	35	ILE	0	0.001	-0.005	34.164	0.003	0.003	0.000	0.000	0.000	0.000
24	D	36	LYS	1	0.940	0.973	36.255	0.029	0.029	0.000	0.000	0.000	0.000
25	D	37	PHE	0	0.019	0.017	38.054	0.002	0.002	0.000	0.000	0.000	0.000
26	D	38	ALA	0	0.033	0.013	39.535	0.002	0.002	0.000	0.000	0.000	0.000
27	D	39	ASP	-1	-0.878	-0.928	40.662	-0.021	-0.021	0.000	0.000	0.000	0.000
28	D	40	PHE	0	-0.042	-0.020	42.623	0.002	0.002	0.000	0.000	0.000	0.000
29	D	41	LEU	0	0.021	-0.003	43.169	0.001	0.001	0.000	0.000	0.000	0.000
30	D	42	ILE	0	-0.012	0.004	44.266	0.001	0.001	0.000	0.000	0.000	0.000
31	D	43	TYR	0	0.023	0.018	46.985	0.001	0.001	0.000	0.000	0.000	0.000
32	D	44	ARG	1	0.951	0.974	48.615	0.011	0.011	0.000	0.000	0.000	0.000
33	D	45	PHE	0	-0.018	-0.013	49.904	0.001	0.001	0.000	0.000	0.000	0.000
34	D	46	TYR	0	-0.059	-0.033	51.326	0.001	0.001	0.000	0.000	0.000	0.000
35	D	47	LYS	1	0.919	0.925	52.979	0.011	0.011	0.000	0.000	0.000	0.000
36	D	48	LEU	0	-0.040	-0.020	54.565	0.001	0.001	0.000	0.000	0.000	0.000
37	D	49	TYR	0	0.049	0.030	55.867	0.000	0.000	0.000	0.000	0.000	0.000
38	D	50	SER	0	-0.096	-0.028	56.805	0.000	0.000	0.000	0.000	0.000	0.000
39	D	51	LYS	1	0.934	0.934	58.677	0.009	0.009	0.000	0.000	0.000	0.000
40	D	52	SER	0	0.041	0.048	61.312	0.000	0.000	0.000	0.000	0.000	0.000
41	D	53	LYS	1	0.898	0.954	61.849	0.008	0.008	0.000	0.000	0.000	0.000
42	D	54	ILE	0	0.051	0.014	63.875	0.000	0.000	0.000	0.000	0.000	0.000
43	D	55	GLN	0	0.013	0.018	61.901	0.000	0.000	0.000	0.000	0.000	0.000
44	D	56	LEU	0	0.017	-0.002	59.224	0.000	0.000	0.000	0.000	0.000	0.000
45	D	57	PRO	0	0.044	0.028	62.412	0.000	0.000	0.000	0.000	0.000	0.000
46	D	58	GLN	0	0.000	0.008	57.178	0.000	0.000	0.000	0.000	0.000	0.000
47	D	59	ARG	1	1.026	1.024	58.765	0.009	0.009	0.000	0.000	0.000	0.000
48	D	60	LYS	1	0.938	0.959	57.813	0.009	0.009	0.000	0.000	0.000	0.000
49	D	61	ILE	0	0.090	0.044	55.358	-0.001	-0.001	0.000	0.000	0.000	0.000
50	D	62	ASP	-1	-0.788	-0.870	54.046	-0.012	-0.012	0.000	0.000	0.000	0.000
51	D	63	THR	0	-0.017	-0.016	52.585	-0.001	-0.001	0.000	0.000	0.000	0.000
52	D	64	LEU	0	-0.002	0.009	51.936	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	65	THR	0	0.026	0.009	49.471	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	66	SER	0	-0.027	-0.017	48.255	-0.001	-0.001	0.000	0.000	0.000	0.000
55	D	67	LEU	0	0.002	0.019	47.054	-0.001	-0.001	0.000	0.000	0.000	0.000
56	D	68	THR	0	0.010	-0.008	46.108	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	69	LYS	1	0.901	0.932	43.467	0.018	0.018	0.000	0.000	0.000	0.000
58	D	70	ASN	0	-0.043	-0.034	42.472	-0.003	-0.003	0.000	0.000	0.000	0.000
59	D	71	ALA	0	0.014	0.030	41.582	-0.002	-0.002	0.000	0.000	0.000	0.000
60	D	72	VAL	0	0.035	0.009	39.583	-0.001	-0.001	0.000	0.000	0.000	0.000
61	D	73	ARG	1	0.906	0.943	37.793	0.025	0.025	0.000	0.000	0.000	0.000
62	D	74	TYR	0	-0.004	-0.005	36.711	-0.003	-0.003	0.000	0.000	0.000	0.000
63	D	75	ILE	0	0.016	0.018	36.204	-0.002	-0.002	0.000	0.000	0.000	0.000
64	D	76	ILE	0	0.009	0.000	33.216	-0.003	-0.003	0.000	0.000	0.000	0.000
65	D	77	TYR	0	-0.010	-0.004	32.350	-0.003	-0.003	0.000	0.000	0.000	0.000
66	D	78	PHE	0	0.012	0.016	31.265	-0.005	-0.005	0.000	0.000	0.000	0.000
67	D	79	LEU	0	0.019	0.014	30.843	-0.003	-0.003	0.000	0.000	0.000	0.000
68	D	80	ALA	0	0.013	0.008	28.104	-0.005	-0.005	0.000	0.000	0.000	0.000
69	D	81	GLY	0	0.024	0.005	26.550	-0.008	-0.008	0.000	0.000	0.000	0.000
70	D	82	ALA	0	0.035	0.012	26.222	-0.007	-0.007	0.000	0.000	0.000	0.000
71	D	83	SER	0	-0.033	-0.028	25.154	-0.003	-0.003	0.000	0.000	0.000	0.000
72	D	84	ILE	0	-0.009	-0.019	21.447	-0.010	-0.010	0.000	0.000	0.000	0.000
73	D	85	LEU	0	-0.012	-0.003	21.343	-0.014	-0.014	0.000	0.000	0.000	0.000
74	D	86	LYS	1	0.938	0.975	21.897	0.059	0.059	0.000	0.000	0.000	0.000
75	D	87	LEU	0	-0.049	-0.025	17.296	-0.002	-0.002	0.000	0.000	0.000	0.000
76	D	88	PHE	0	-0.038	-0.013	16.978	-0.034	-0.034	0.000	0.000	0.000	0.000
77	D	89	ASN	0	-0.018	-0.008	15.254	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	90	ILE	0	0.015	0.024	19.043	0.014	0.014	0.000	0.000	0.000	0.000
79	D	91	ASP	-1	-0.746	-0.853	22.719	-0.041	-0.041	0.000	0.000	0.000	0.000
80	D	92	MET	0	-0.028	-0.033	24.825	0.004	0.004	0.000	0.000	0.000	0.000
81	D	93	THR	0	-0.017	-0.013	27.509	0.004	0.004	0.000	0.000	0.000	0.000
82	D	94	SER	0	-0.025	-0.036	28.643	0.004	0.004	0.000	0.000	0.000	0.000
83	D	95	LEU	0	-0.036	-0.011	28.422	0.002	0.002	0.000	0.000	0.000	0.000
84	D	96	LEU	0	-0.004	0.003	30.479	0.002	0.002	0.000	0.000	0.000	0.000
85	D	97	ALA	0	-0.009	-0.006	33.211	0.002	0.002	0.000	0.000	0.000	0.000
86	D	98	VAL	0	0.007	0.016	33.004	0.002	0.002	0.000	0.000	0.000	0.000
87	D	99	ALA	0	-0.011	-0.016	34.136	0.002	0.002	0.000	0.000	0.000	0.000
88	D	100	GLY	0	0.027	0.005	36.011	0.002	0.002	0.000	0.000	0.000	0.000
89	D	101	ILE	0	0.032	0.020	38.559	0.002	0.002	0.000	0.000	0.000	0.000
90	D	102	GLY	0	0.012	0.011	39.812	0.001	0.001	0.000	0.000	0.000	0.000
91	D	103	SER	0	-0.051	-0.036	38.911	0.001	0.001	0.000	0.000	0.000	0.000
92	D	104	LEU	0	-0.009	0.007	41.495	0.001	0.001	0.000	0.000	0.000	0.000
93	D	105	ALA	0	0.015	0.009	44.239	0.001	0.001	0.000	0.000	0.000	0.000
94	D	106	ILE	0	-0.021	-0.017	42.769	0.001	0.001	0.000	0.000	0.000	0.000
95	D	107	GLY	0	0.004	0.007	45.166	0.001	0.001	0.000	0.000	0.000	0.000
96	D	108	PHE	0	-0.010	-0.010	46.566	0.001	0.001	0.000	0.000	0.000	0.000
97	D	109	GLY	0	-0.010	0.000	49.314	0.001	0.001	0.000	0.000	0.000	0.000
98	D	110	ALA	0	-0.023	-0.013	49.506	0.001	0.001	0.000	0.000	0.000	0.000
99	D	111	GLN	0	0.039	0.017	51.374	0.001	0.001	0.000	0.000	0.000	0.000
100	D	112	ASN	0	0.014	0.006	53.108	0.001	0.001	0.000	0.000	0.000	0.000
101	D	113	LEU	0	0.036	0.028	52.896	0.000	0.000	0.000	0.000	0.000	0.000
102	D	114	VAL	0	0.015	-0.002	51.687	0.000	0.000	0.000	0.000	0.000	0.000
103	D	115	LYS	1	0.905	0.959	55.071	0.009	0.009	0.000	0.000	0.000	0.000
104	D	116	ASP	-1	-0.813	-0.891	58.147	-0.008	-0.008	0.000	0.000	0.000	0.000
105	D	117	MET	0	-0.070	-0.045	54.240	0.000	0.000	0.000	0.000	0.000	0.000
106	D	118	ILE	0	0.011	0.013	55.632	0.000	0.000	0.000	0.000	0.000	0.000
107	D	119	SER	0	0.002	-0.004	59.726	0.000	0.000	0.000	0.000	0.000	0.000
108	D	120	GLY	0	0.038	0.007	62.644	0.000	0.000	0.000	0.000	0.000	0.000
109	D	121	PHE	0	-0.076	-0.034	61.151	0.000	0.000	0.000	0.000	0.000	0.000
110	D	122	PHE	0	0.022	-0.005	61.251	0.000	0.000	0.000	0.000	0.000	0.000
111	D	123	ILE	0	-0.003	0.020	65.611	0.000	0.000	0.000	0.000	0.000	0.000
112	D	124	ILE	0	-0.047	-0.040	64.833	0.000	0.000	0.000	0.000	0.000	0.000
113	D	125	PHE	0	-0.074	-0.030	65.663	0.000	0.000	0.000	0.000	0.000	0.000
114	D	126	GLU	-1	-0.918	-0.952	67.800	-0.005	-0.005	0.000	0.000	0.000	0.000
115	D	127	ASP	-1	-0.957	-0.971	70.393	-0.004	-0.004	0.000	0.000	0.000	0.000
116	D	128	GLN	0	-0.027	-0.019	69.538	0.000	0.000	0.000	0.000	0.000	0.000
117	D	129	PHE	0	-0.039	-0.044	70.919	0.000	0.000	0.000	0.000	0.000	0.000
118	D	130	SER	0	0.022	0.013	73.807	0.000	0.000	0.000	0.000	0.000	0.000
119	D	131	VAL	0	-0.058	-0.055	73.655	0.000	0.000	0.000	0.000	0.000	0.000
120	D	132	GLY	0	-0.006	-0.003	76.005	0.000	0.000	0.000	0.000	0.000	0.000
121	D	133	ASP	-1	-0.721	-0.829	78.479	-0.004	-0.004	0.000	0.000	0.000	0.000
122	D	134	TYR	0	0.001	-0.009	79.384	0.000	0.000	0.000	0.000	0.000	0.000
123	D	135	VAL	0	0.010	0.007	75.528	0.000	0.000	0.000	0.000	0.000	0.000
124	D	136	THR	0	-0.016	-0.021	78.219	0.000	0.000	0.000	0.000	0.000	0.000
125	D	137	ILE	0	0.017	0.011	71.733	0.000	0.000	0.000	0.000	0.000	0.000
126	D	138	ASN	0	-0.010	-0.014	69.169	0.000	0.000	0.000	0.000	0.000	0.000
127	D	139	GLY	0	-0.013	-0.002	73.655	0.000	0.000	0.000	0.000	0.000	0.000
128	D	140	ILE	0	0.018	0.027	74.628	0.000	0.000	0.000	0.000	0.000	0.000
129	D	141	SER	0	-0.010	-0.020	76.907	0.000	0.000	0.000	0.000	0.000	0.000
130	D	142	GLY	0	-0.021	-0.015	78.867	0.000	0.000	0.000	0.000	0.000	0.000
131	D	143	THR	0	-0.003	-0.002	79.346	0.000	0.000	0.000	0.000	0.000	0.000
132	D	144	VAL	0	-0.042	0.000	74.411	0.000	0.000	0.000	0.000	0.000	0.000
133	D	145	GLU	-1	-0.823	-0.888	74.535	-0.005	-0.005	0.000	0.000	0.000	0.000
134	D	146	GLU	-1	-0.850	-0.922	68.876	-0.006	-0.006	0.000	0.000	0.000	0.000
135	D	147	ILE	0	0.039	0.023	68.246	0.000	0.000	0.000	0.000	0.000	0.000
136	D	148	GLY	0	-0.017	0.004	65.467	0.000	0.000	0.000	0.000	0.000	0.000
137	D	149	LEU	0	0.011	0.009	59.209	0.000	0.000	0.000	0.000	0.000	0.000
138	D	150	ARG	1	0.862	0.911	58.295	0.009	0.009	0.000	0.000	0.000	0.000
139	D	151	VAL	0	-0.047	-0.034	61.697	0.000	0.000	0.000	0.000	0.000	0.000
140	D	152	THR	0	0.066	0.034	64.997	0.000	0.000	0.000	0.000	0.000	0.000
141	D	153	LYS	1	0.734	0.858	67.950	0.006	0.006	0.000	0.000	0.000	0.000
142	D	154	ILE	0	0.083	0.045	71.533	0.000	0.000	0.000	0.000	0.000	0.000
143	D	155	ARG	1	0.849	0.922	74.955	0.005	0.005	0.000	0.000	0.000	0.000
144	D	156	GLY	0	0.084	0.051	77.924	0.000	0.000	0.000	0.000	0.000	0.000
145	D	157	PHE	0	-0.035	-0.022	80.546	0.000	0.000	0.000	0.000	0.000	0.000
146	D	158	SER	0	-0.091	-0.048	83.713	0.000	0.000	0.000	0.000	0.000	0.000
147	D	159	ASP	-1	-0.825	-0.922	79.300	-0.004	-0.004	0.000	0.000	0.000	0.000
148	D	160	GLY	0	-0.032	0.011	77.989	0.000	0.000	0.000	0.000	0.000	0.000
149	D	161	LEU	0	-0.095	-0.059	72.781	0.000	0.000	0.000	0.000	0.000	0.000
150	D	162	HIS	0	0.022	0.015	73.005	0.000	0.000	0.000	0.000	0.000	0.000
151	D	163	ILE	0	-0.047	-0.038	67.054	0.000	0.000	0.000	0.000	0.000	0.000
152	D	164	ILE	0	0.050	0.024	67.883	0.000	0.000	0.000	0.000	0.000	0.000
153	D	165	PRO	0	-0.044	-0.025	62.613	0.000	0.000	0.000	0.000	0.000	0.000
154	D	166	ASN	0	0.092	0.036	63.257	0.000	0.000	0.000	0.000	0.000	0.000
155	D	167	GLY	0	-0.015	0.001	61.777	0.000	0.000	0.000	0.000	0.000	0.000
156	D	168	GLU	-1	-0.942	-0.965	62.722	-0.006	-0.006	0.000	0.000	0.000	0.000
157	D	169	ILE	0	-0.013	0.002	65.593	0.000	0.000	0.000	0.000	0.000	0.000
158	D	170	LYS	1	0.825	0.925	65.353	0.006	0.006	0.000	0.000	0.000	0.000
159	D	171	MET	0	0.018	0.016	69.213	0.000	0.000	0.000	0.000	0.000	0.000
160	D	172	VAL	0	-0.002	-0.003	71.581	0.000	0.000	0.000	0.000	0.000	0.000
161	D	173	THR	0	-0.052	-0.028	74.004	0.000	0.000	0.000	0.000	0.000	0.000
162	D	174	ASN	0	-0.008	-0.037	77.552	0.000	0.000	0.000	0.000	0.000	0.000
163	D	175	LEU	0	-0.025	-0.003	79.271	0.000	0.000	0.000	0.000	0.000	0.000
164	D	176	THR	0	-0.032	-0.036	82.047	0.000	0.000	0.000	0.000	0.000	0.000
165	D	177	LYS	1	0.954	0.987	77.216	0.004	0.004	0.000	0.000	0.000	0.000
166	D	178	ASP	-1	-0.874	-0.908	83.179	-0.003	-0.003	0.000	0.000	0.000	0.000
167	D	179	SER	0	-0.119	-0.084	86.086	0.000	0.000	0.000	0.000	0.000	0.000
168	D	180	MET	0	-0.027	0.033	85.920	0.000	0.000	0.000	0.000	0.000	0.000
169	D	181	MET	0	0.035	0.025	88.947	0.000	0.000	0.000	0.000	0.000	0.000
170	D	182	ALA	0	-0.053	-0.012	91.092	0.000	0.000	0.000	0.000	0.000	0.000
171	D	183	VAL	0	0.004	-0.019	92.716	0.000	0.000	0.000	0.000	0.000	0.000
172	D	184	VAL	0	-0.047	-0.021	95.136	0.000	0.000	0.000	0.000	0.000	0.000
173	D	185	ASN	0	0.014	0.011	94.822	0.000	0.000	0.000	0.000	0.000	0.000
174	D	186	ILE	0	-0.028	-0.008	98.669	0.000	0.000	0.000	0.000	0.000	0.000
175	D	187	ALA	0	0.022	0.010	101.639	0.000	0.000	0.000	0.000	0.000	0.000
176	D	188	PHE	0	0.041	0.007	103.587	0.000	0.000	0.000	0.000	0.000	0.000
177	D	189	PRO	0	0.047	0.022	106.829	0.000	0.000	0.000	0.000	0.000	0.000
178	D	190	ILE	0	-0.063	-0.025	106.126	0.000	0.000	0.000	0.000	0.000	0.000
179	D	191	ASP	-1	-0.973	-0.996	109.684	-0.002	-0.002	0.000	0.000	0.000	0.000
180	D	192	GLU	-1	-0.835	-0.898	111.614	-0.002	-0.002	0.000	0.000	0.000	0.000
181	D	193	ASP	-1	-0.888	-0.943	113.507	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	194	VAL	0	0.020	-0.012	109.811	0.000	0.000	0.000	0.000	0.000	0.000
183	D	195	ASP	-1	-0.900	-0.952	111.736	-0.001	-0.001	0.000	0.000	0.000	0.000
184	D	196	LYS	1	0.902	0.985	113.897	0.002	0.002	0.000	0.000	0.000	0.000
185	D	197	ILE	0	-0.003	-0.004	108.973	0.000	0.000	0.000	0.000	0.000	0.000
186	D	198	ILE	0	-0.024	-0.015	108.042	0.000	0.000	0.000	0.000	0.000	0.000
187	D	199	GLU	-1	-0.882	-0.928	109.919	-0.002	-0.002	0.000	0.000	0.000	0.000
188	D	200	GLY	0	0.037	0.009	112.088	0.000	0.000	0.000	0.000	0.000	0.000
189	D	201	LEU	0	-0.036	-0.026	105.340	0.000	0.000	0.000	0.000	0.000	0.000
190	D	202	GLN	0	0.002	0.000	107.390	0.000	0.000	0.000	0.000	0.000	0.000
191	D	203	GLU	-1	-0.842	-0.896	108.961	-0.002	-0.002	0.000	0.000	0.000	0.000
192	D	204	ILE	0	-0.010	-0.004	105.513	0.000	0.000	0.000	0.000	0.000	0.000
193	D	205	CYS	0	-0.080	-0.044	104.814	0.000	0.000	0.000	0.000	0.000	0.000
194	D	206	GLU	-1	-0.814	-0.891	105.744	-0.002	-0.002	0.000	0.000	0.000	0.000
195	D	207	GLU	-1	-0.909	-0.955	107.977	-0.002	-0.002	0.000	0.000	0.000	0.000
196	D	208	VAL	0	-0.058	-0.043	102.137	0.000	0.000	0.000	0.000	0.000	0.000
197	D	209	LYS	1	0.902	0.944	103.314	0.002	0.002	0.000	0.000	0.000	0.000
198	D	210	LYS	1	0.826	0.913	104.545	0.002	0.002	0.000	0.000	0.000	0.000
199	D	211	SER	0	-0.069	-0.034	105.360	0.000	0.000	0.000	0.000	0.000	0.000
200	D	212	ARG	1	0.733	0.838	97.686	0.002	0.002	0.000	0.000	0.000	0.000
201	D	213	ASP	-1	-0.862	-0.927	99.646	-0.002	-0.002	0.000	0.000	0.000	0.000
202	D	214	ASP	-1	-0.777	-0.840	95.044	-0.003	-0.003	0.000	0.000	0.000	0.000
203	D	215	LEU	0	-0.038	-0.021	95.216	0.000	0.000	0.000	0.000	0.000	0.000
204	D	216	ILE	0	0.001	-0.009	92.215	0.000	0.000	0.000	0.000	0.000	0.000
205	D	217	GLU	-1	-0.956	-0.956	95.532	-0.002	-0.002	0.000	0.000	0.000	0.000
206	D	218	GLY	0	-0.023	0.028	97.672	0.000	0.000	0.000	0.000	0.000	0.000
207	D	219	PRO	0	-0.014	-0.042	99.655	0.000	0.000	0.000	0.000	0.000	0.000
208	D	220	THR	0	-0.016	-0.016	100.391	0.000	0.000	0.000	0.000	0.000	0.000
209	D	221	VAL	0	0.048	0.023	101.432	0.000	0.000	0.000	0.000	0.000	0.000
210	D	222	LEU	0	-0.055	-0.029	97.730	0.000	0.000	0.000	0.000	0.000	0.000
211	D	223	GLY	0	0.020	-0.007	102.187	0.000	0.000	0.000	0.000	0.000	0.000
212	D	224	ILE	0	0.050	0.029	102.926	0.000	0.000	0.000	0.000	0.000	0.000
213	D	225	THR	0	-0.073	-0.030	96.900	0.000	0.000	0.000	0.000	0.000	0.000
214	D	226	ASP	-1	-0.863	-0.945	98.117	-0.002	-0.002	0.000	0.000	0.000	0.000
215	D	227	MET	0	-0.018	0.001	100.181	0.000	0.000	0.000	0.000	0.000	0.000
216	D	228	GLN	0	-0.030	-0.006	98.682	0.000	0.000	0.000	0.000	0.000	0.000
217	D	229	ASP	-1	-0.810	-0.899	101.690	-0.002	-0.002	0.000	0.000	0.000	0.000
218	D	230	SER	0	0.008	0.003	104.587	0.000	0.000	0.000	0.000	0.000	0.000
219	D	231	LYS	1	0.814	0.898	100.918	0.002	0.002	0.000	0.000	0.000	0.000
220	D	232	LEU	0	0.009	0.005	103.997	0.000	0.000	0.000	0.000	0.000	0.000
221	D	233	VAL	0	-0.019	-0.021	99.099	0.000	0.000	0.000	0.000	0.000	0.000
222	D	234	ILE	0	0.005	0.009	101.989	0.000	0.000	0.000	0.000	0.000	0.000
223	D	235	MET	0	-0.026	0.005	94.704	0.000	0.000	0.000	0.000	0.000	0.000
224	D	236	VAL	0	0.029	0.012	99.976	0.000	0.000	0.000	0.000	0.000	0.000
225	D	237	TYR	0	-0.034	-0.030	95.679	0.000	0.000	0.000	0.000	0.000	0.000
226	D	238	ALA	0	0.072	0.015	95.897	0.000	0.000	0.000	0.000	0.000	0.000
227	D	239	LYS	1	0.913	0.957	90.942	0.002	0.002	0.000	0.000	0.000	0.000
228	D	240	THR	0	-0.007	-0.002	91.975	0.000	0.000	0.000	0.000	0.000	0.000
229	D	241	GLN	0	0.046	0.018	90.467	0.000	0.000	0.000	0.000	0.000	0.000
230	D	242	PRO	0	-0.024	-0.031	86.108	0.000	0.000	0.000	0.000	0.000	0.000
231	D	243	MET	0	-0.012	-0.021	82.973	0.000	0.000	0.000	0.000	0.000	0.000
232	D	244	GLN	0	-0.044	-0.029	88.467	0.000	0.000	0.000	0.000	0.000	0.000
233	D	245	LYS	1	0.890	0.940	88.453	0.003	0.003	0.000	0.000	0.000	0.000
234	D	246	TRP	0	0.059	0.007	85.608	0.000	0.000	0.000	0.000	0.000	0.000
235	D	247	ALA	0	-0.039	-0.013	92.857	0.000	0.000	0.000	0.000	0.000	0.000
236	D	248	VAL	0	0.070	0.034	95.481	0.000	0.000	0.000	0.000	0.000	0.000
237	D	249	GLU	-1	-0.776	-0.858	92.944	-0.003	-0.003	0.000	0.000	0.000	0.000
238	D	250	ARG	1	0.913	0.946	93.218	0.003	0.003	0.000	0.000	0.000	0.000
239	D	251	ASP	-1	-0.824	-0.873	98.352	-0.002	-0.002	0.000	0.000	0.000	0.000
240	D	252	ILE	0	0.063	0.020	99.321	0.000	0.000	0.000	0.000	0.000	0.000
241	D	253	ARG	1	0.874	0.931	94.495	0.003	0.003	0.000	0.000	0.000	0.000
242	D	254	TYR	0	-0.017	-0.007	102.001	0.000	0.000	0.000	0.000	0.000	0.000
243	D	255	ARG	1	0.843	0.884	104.378	0.002	0.002	0.000	0.000	0.000	0.000
244	D	256	VAL	0	0.044	0.029	104.219	0.000	0.000	0.000	0.000	0.000	0.000
245	D	257	LYS	1	0.809	0.900	105.766	0.002	0.002	0.000	0.000	0.000	0.000
246	D	258	LYS	1	0.930	0.957	107.576	0.002	0.002	0.000	0.000	0.000	0.000
247	D	259	MET	0	0.001	0.019	109.009	0.000	0.000	0.000	0.000	0.000	0.000
248	D	260	PHE	0	-0.008	-0.008	106.277	0.000	0.000	0.000	0.000	0.000	0.000
249	D	261	ASP	-1	-0.874	-0.913	111.468	-0.002	-0.002	0.000	0.000	0.000	0.000
250	D	262	GLN	0	-0.025	-0.020	113.725	0.000	0.000	0.000	0.000	0.000	0.000
251	D	263	LYS	1	0.822	0.886	114.642	0.002	0.002	0.000	0.000	0.000	0.000
252	D	264	ASN	0	-0.075	-0.033	116.424	0.000	0.000	0.000	0.000	0.000	0.000
253	D	265	ILE	0	-0.020	0.005	111.798	0.000	0.000	0.000	0.000	0.000	0.000
254	D	266	SER	0	-0.010	-0.010	113.007	0.000	0.000	0.000	0.000	0.000	0.000
255	D	267	PHE	0	-0.022	-0.024	108.192	0.000	0.000	0.000	0.000	0.000	0.000
256	D	268	PRO	0	0.002	0.013	104.815	0.000	0.000	0.000	0.000	0.000	0.000
257	D	269	TYR	0	-0.061	-0.036	105.933	0.000	0.000	0.000	0.000	0.000	0.000
258	D	270	PRO	0	0.004	0.007	104.245	0.000	0.000	0.000	0.000	0.000	0.000
259	D	271	GLN	0	0.012	-0.001	106.316	0.000	0.000	0.000	0.000	0.000	0.000
260	D	272	MET	0	-0.060	-0.018	108.091	0.000	0.000	0.000	0.000	0.000	0.000
261	D	273	ASP	-1	-0.880	-0.946	109.707	-0.002	-0.002	0.000	0.000	0.000	0.000
262	D	274	VAL	0	-0.023	-0.006	111.287	0.000	0.000	0.000	0.000	0.000	0.000
263	D	275	ASN	0	-0.001	0.004	113.780	0.000	0.000	0.000	0.000	0.000	0.000
264	D	276	PHE	0	0.001	-0.012	115.515	0.000	0.000	0.000	0.000	0.000	0.000
265	D	277	LYS	1	0.956	0.975	114.415	0.001	0.001	0.000	0.000	0.000	0.000
266	D	278	ARG	1	0.966	0.986	118.449	0.001	0.001	0.000	0.000	0.000	0.000
267	D	279	VAL	0	0.031	0.021	117.389	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)