FMO DATABASE

FMODB ID: 43M6N

Calculation Name: 1RYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RYB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M5P4

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2114678.303187
FMO2-HF: Nuclear repulsion	2041693.320905
FMO2-HF: Total energy	-72984.982281
FMO2-MP2: Total energy	-73200.607447

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:1:TYR)

Summations of interaction energy for fragment #1(A:1: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.
-5.374	-2.427	0.364	-0.949	-2.364	0.002

Interaction energy analysis for fragmet #1(A:1:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.002

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	3	PRO	0	0.055	0.044	3.870	-1.328	0.112	-0.005	-0.551	-0.884	0.003
4	A	4	TRP	0	0.033	0.001	6.094	0.823	0.823	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.034	-0.005	9.161	-0.183	-0.183	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.014	0.004	11.829	0.124	0.124	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.010	0.001	15.033	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.030	0.016	18.569	0.041	0.041	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.054	-0.047	21.707	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.032	0.004	24.778	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.050	-0.013	28.143	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.063	0.054	29.578	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.027	0.004	30.746	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.015	-0.014	33.161	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.919	0.969	35.421	0.082	0.082	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.028	0.015	33.144	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.034	0.042	29.498	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.069	0.037	32.310	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.098	-0.065	33.785	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.856	0.905	32.491	0.029	0.029	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.101	-0.084	31.251	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.012	-0.025	29.075	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.052	0.033	27.471	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.017	0.016	24.251	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.050	-0.031	23.258	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.803	-0.880	24.100	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.007	0.034	21.020	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.002	-0.002	18.705	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.842	-0.909	19.877	-0.232	-0.232	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.734	0.821	21.904	0.113	0.113	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.020	0.001	16.163	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.035	-0.017	17.109	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.013	-0.008	18.194	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.869	-0.902	18.132	-0.129	-0.129	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.857	-0.926	13.671	-0.292	-0.292	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.000	0.015	15.107	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.077	-0.024	12.400	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.009	-0.005	16.515	0.059	0.059	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.071	-0.022	18.487	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.007	-0.010	20.040	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.009	0.013	17.039	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.000	-0.003	19.922	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.037	0.028	15.625	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.020	-0.021	19.705	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.874	0.922	21.543	0.168	0.168	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	0.005	20.481	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.018	0.010	22.016	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.007	-0.009	14.974	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.034	0.027	16.321	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.025	-0.019	10.252	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.039	0.014	10.734	0.108	0.108	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.051	-0.032	7.312	-0.302	-0.302	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.046	0.038	8.347	0.174	0.174	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.006	0.000	8.596	0.045	0.045	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.930	-0.962	5.201	-0.520	-0.520	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.045	-0.006	3.968	-0.978	-0.568	0.001	-0.057	-0.355	0.000
57	A	57	PRO	0	0.010	0.003	2.725	-0.660	0.437	0.368	-0.341	-1.125	-0.001
58	A	58	VAL	0	-0.023	-0.021	5.518	0.231	0.231	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.015	0.007	9.058	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.012	0.017	12.222	0.097	0.097	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.014	-0.016	15.725	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.876	0.911	18.448	0.256	0.256	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.012	0.017	21.655	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.067	-0.058	23.896	0.029	0.029	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.008	-0.005	26.508	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.033	-0.029	28.281	0.015	0.015	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.042	0.056	28.292	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.013	-0.008	28.910	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.008	0.017	28.714	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.004	-0.011	24.470	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.006	-0.008	23.117	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.873	-0.929	22.820	-0.132	-0.132	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.056	-0.014	22.525	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.032	0.012	17.834	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.034	0.026	17.785	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.013	-0.018	17.788	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.004	0.008	15.399	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.014	0.005	13.397	-0.113	-0.113	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.018	-0.004	12.719	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.020	-0.010	12.957	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.023	-0.039	9.534	-0.139	-0.139	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.038	-0.015	7.823	-0.578	-0.578	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.015	0.014	8.993	0.170	0.170	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.029	-0.003	8.988	0.105	0.105	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.036	-0.003	11.822	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.897	0.929	6.617	-2.399	-2.399	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.000	0.010	7.169	0.753	0.753	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.021	0.023	11.088	-0.165	-0.165	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	0.007	13.811	0.056	0.056	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.010	0.001	15.428	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.021	0.011	17.528	0.032	0.032	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.063	-0.045	21.289	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.696	-0.815	25.063	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.773	-0.847	28.065	0.030	0.030	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.034	0.002	30.055	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.168	-0.097	31.251	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.002	0.010	28.220	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.008	-0.014	32.686	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.043	-0.024	32.869	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.045	0.031	30.636	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.058	-0.030	29.535	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.035	0.032	23.146	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.882	0.933	25.017	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.048	0.042	17.441	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.087	-0.045	20.706	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	LYN	0	0.112	0.070	14.245	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.971	1.001	18.750	-0.194	-0.194	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.005	-0.005	21.571	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.019	25.198	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.115	0.055	26.441	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.031	0.029	28.548	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.876	0.924	31.672	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.011	-0.001	27.685	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.008	-0.020	29.736	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.046	0.031	27.532	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.012	0.005	23.370	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.022	-0.024	25.765	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.027	0.014	27.330	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.010	-0.002	21.325	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.047	-0.018	23.212	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.905	-0.939	24.667	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.044	-0.024	22.994	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.020	0.000	18.504	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.844	-0.898	21.832	0.043	0.043	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.004	0.010	24.657	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.793	0.872	17.619	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.883	0.917	22.361	-0.142	-0.142	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.893	-0.931	19.048	0.167	0.167	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.041	0.024	16.259	0.054	0.054	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.014	0.001	13.647	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.798	0.878	16.987	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.013	0.005	19.492	0.027	0.027	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.042	-0.039	21.198	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.030	0.009	23.845	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.012	0.005	26.915	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.028	-0.004	30.443	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.007	0.009	33.324	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.012	-0.027	36.063	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.010	0.007	38.789	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.034	0.032	41.625	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.059	0.028	44.493	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.851	0.898	47.487	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.012	0.024	42.866	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.775	-0.887	43.441	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.035	0.005	39.481	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.954	0.982	39.010	0.041	0.041	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.002	-0.013	39.360	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.001	-0.019	36.897	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.001	0.010	33.779	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.035	-0.024	35.455	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.019	0.023	37.614	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.859	0.926	36.898	0.071	0.071	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.003	0.005	31.750	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.021	-0.036	37.425	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.030	0.004	38.689	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.857	-0.907	38.940	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.794	-0.873	36.430	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.790	0.869	30.671	0.067	0.067	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.059	0.038	33.669	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.003	0.014	33.524	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.003	-0.004	29.546	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.805	-0.910	29.120	-0.066	-0.066	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.047	-0.032	28.567	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.008	-0.004	27.227	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.027	-0.020	24.883	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.793	-0.875	23.564	-0.095	-0.095	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.045	-0.014	23.266	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.002	-0.026	21.406	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.025	0.017	18.834	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.866	-0.916	17.603	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.006	-0.004	17.208	0.021	0.021	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.032	-0.025	14.439	0.039	0.039	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.882	0.927	13.187	0.190	0.190	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.012	-0.016	12.452	0.042	0.042	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.083	-0.043	13.259	0.087	0.087	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.015	-0.016	8.168	0.113	0.113	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.009	8.484	0.195	0.195	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.809	0.907	9.518	-0.393	-0.393	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.023	8.293	0.118	0.118	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.077	-0.053	5.853	-0.270	-0.270	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.028	-0.006	10.982	0.053	0.053	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.011	-0.021	14.308	0.054	0.054	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.023	-0.014	16.444	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.056	-0.026	19.655	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.836	-0.888	18.039	0.419	0.419	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.882	0.935	20.741	-0.184	-0.184	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.051	0.022	17.256	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.011	-0.004	21.286	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.016	0.012	20.649	0.007	0.007	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.001	-0.003	24.382	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.024	0.020	25.449	-0.005	-0.005	0.000	0.000	0.000	0.000

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