FMO DATABASE

FMODB ID: Q19MY

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	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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2111292.928533
FMO2-HF: Nuclear repulsion	2038309.861768
FMO2-HF: Total energy	-72983.066765
FMO2-MP2: Total energy	-73198.943129

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.
-4.448	-1.448	0.163	-1.031	-2.133	0.004

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 : 0.029 / q_NPA : 0.006

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	0.059	0.038	3.842	-1.312	0.449	-0.011	-0.769	-0.981	0.004
4	A	4	TRP	0	0.055	0.006	6.132	0.696	0.696	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.028	0.000	9.081	-0.161	-0.161	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.019	0.009	11.982	0.115	0.115	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.007	-0.007	14.911	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.050	0.033	18.455	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.054	-0.046	21.718	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.044	0.006	24.935	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.077	-0.029	28.236	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.068	0.047	29.536	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.045	0.007	30.729	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.026	-0.010	33.152	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.929	0.964	35.278	0.080	0.080	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.008	0.014	32.958	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.036	0.044	30.108	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.022	0.002	32.158	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.100	-0.066	33.743	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.924	0.950	32.482	0.029	0.029	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.093	-0.074	31.291	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.002	0.008	29.006	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.062	0.035	27.613	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.028	0.016	24.321	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.059	-0.045	23.230	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.781	-0.854	24.176	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.013	0.025	20.787	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.003	-0.003	18.907	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.863	-0.903	20.010	-0.194	-0.194	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.728	0.808	21.937	0.089	0.089	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.018	-0.003	15.831	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.026	-0.016	17.161	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.016	-0.011	18.243	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.887	-0.925	18.326	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.862	-0.914	13.904	-0.217	-0.217	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.049	-0.009	15.057	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.048	-0.018	12.791	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.025	0.004	16.679	0.034	0.034	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.072	-0.036	18.152	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.034	-0.022	19.963	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.016	0.029	17.407	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.013	0.007	20.094	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.038	0.027	15.554	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.009	-0.005	19.645	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.922	0.965	21.558	0.197	0.197	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.009	0.010	20.495	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.018	0.007	22.062	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.011	-0.018	15.044	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.023	0.016	16.176	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.008	-0.004	10.351	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.025	0.007	10.758	0.092	0.092	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.001	-0.002	7.502	-0.254	-0.254	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.049	0.046	8.633	0.142	0.142	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.020	-0.004	8.421	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.959	-0.988	5.080	-0.375	-0.375	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.060	-0.022	4.090	-0.874	-0.450	0.000	-0.051	-0.373	0.000
57	A	57	PRO	0	0.032	0.016	3.026	-0.451	0.364	0.174	-0.211	-0.779	0.000
58	A	58	VAL	0	-0.020	-0.014	5.704	0.043	0.043	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.013	-0.004	8.987	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.025	-0.003	12.111	0.082	0.082	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.046	-0.005	15.455	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.859	0.913	18.316	0.224	0.224	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.028	0.013	21.708	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.092	-0.066	23.798	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.016	0.003	26.569	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.020	-0.010	28.383	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.036	0.037	28.328	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.017	0.012	28.992	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.016	-0.004	28.886	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.001	-0.010	24.559	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.006	-0.012	23.266	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.914	-0.959	22.847	-0.149	-0.149	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.038	-0.003	21.946	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.004	-0.021	17.892	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.010	0.017	17.889	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.005	-0.015	17.806	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.006	0.019	15.453	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.012	0.007	13.405	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.046	-0.009	12.778	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.021	-0.013	12.764	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.013	-0.038	9.661	-0.116	-0.116	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.057	-0.013	7.988	-0.531	-0.531	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.019	0.001	8.657	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.012	-0.004	8.892	0.143	0.143	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.027	0.001	11.729	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.978	0.978	8.118	-1.381	-1.381	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.069	-0.031	6.991	0.514	0.514	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.028	0.028	11.096	-0.148	-0.148	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.007	14.158	0.061	0.061	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.027	-0.004	15.706	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.018	0.007	17.947	0.031	0.031	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.062	-0.042	21.466	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.709	-0.823	25.264	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.782	-0.901	28.305	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.035	-0.032	30.213	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.120	-0.067	31.613	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.002	0.013	28.503	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.022	-0.015	32.883	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.022	-0.013	32.875	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.032	0.018	30.789	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.043	-0.013	29.602	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.023	0.040	23.459	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.939	0.952	25.085	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.038	0.039	17.768	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.094	-0.043	21.296	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	LYN	0	0.078	0.039	15.212	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.982	0.992	19.286	-0.147	-0.147	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.014	-0.002	21.822	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.017	0.018	25.234	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.134	0.076	26.856	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.016	0.016	28.475	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.885	0.919	31.386	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.013	0.013	28.121	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.051	0.001	29.952	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.020	0.018	27.798	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.002	-0.009	23.173	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.048	-0.030	25.947	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.066	0.041	27.373	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.002	-0.010	21.088	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.024	-0.016	23.313	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.953	-0.956	24.548	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.011	-0.013	23.149	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.061	-0.019	18.645	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.909	-0.960	21.847	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.026	-0.003	24.245	0.018	0.018	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.892	0.947	17.574	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.967	0.969	22.426	-0.080	-0.080	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.972	-0.986	19.185	0.131	0.131	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.019	0.019	16.724	0.040	0.040	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.003	0.005	14.205	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.811	0.894	17.484	-0.097	-0.097	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.030	0.007	19.650	0.024	0.024	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.054	-0.015	21.336	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.046	0.003	24.070	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.011	-0.003	27.103	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.024	-0.010	30.702	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.002	0.014	33.501	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.005	-0.020	36.342	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.012	-0.002	38.951	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.044	0.049	41.509	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.011	-0.013	44.382	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.926	0.944	46.705	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.025	0.027	42.838	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.804	-0.921	43.741	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.031	0.001	40.022	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.971	0.986	39.128	0.047	0.047	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.001	-0.002	39.478	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.001	-0.011	36.978	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.002	0.002	33.979	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.070	-0.033	35.583	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.029	0.021	37.767	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.947	0.979	36.838	0.064	0.064	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.003	0.015	31.798	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.007	0.001	37.354	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.055	0.011	38.843	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.905	-0.967	39.216	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.860	-0.896	36.364	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.798	0.854	30.784	0.060	0.060	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.054	0.048	33.938	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.007	-0.002	33.673	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.017	-0.012	29.544	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.836	-0.926	29.264	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.040	-0.008	28.804	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.005	-0.011	27.336	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.007	-0.014	24.865	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.779	-0.843	23.686	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.036	-0.013	23.310	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.002	-0.033	21.665	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.023	0.012	18.589	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.875	-0.927	17.700	0.032	0.032	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.003	-0.005	17.551	0.024	0.024	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.051	-0.032	14.426	0.032	0.032	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.916	0.955	13.223	0.134	0.134	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.005	0.010	12.569	0.042	0.042	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.094	-0.054	12.949	0.081	0.081	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.022	-0.023	8.333	0.099	0.099	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.008	8.477	0.141	0.141	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.817	0.931	9.368	-0.282	-0.282	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.019	0.025	8.725	0.121	0.121	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.054	-0.039	6.360	-0.273	-0.273	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.000	-0.018	11.280	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.001	-0.015	14.670	0.036	0.036	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.019	-0.016	16.652	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.051	-0.028	19.955	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.856	-0.905	19.170	0.347	0.347	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.872	0.941	20.175	-0.150	-0.150	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.066	0.036	17.662	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.005	-0.006	21.907	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.010	0.000	20.923	0.007	0.007	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.022	0.000	24.485	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.004	0.016	25.689	-0.001	-0.001	0.000	0.000	0.000	0.000

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