FMO DATABASE

FMODB ID: YZ222

Calculation Name: 1RTR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RTR

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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:

Apendix: None

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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3844303.220134
FMO2-HF: Nuclear repulsion	3733499.8307
FMO2-HF: Total energy	-110803.389434
FMO2-MP2: Total energy	-111120.892311

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-54.302	-50.256	18.661	-11.572	-11.132	-0.117

Interaction energy analysis for fragmet #1(A:2:THR)

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 : -0.037

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	4	LEU	0	0.043	0.020	2.565	-2.437	0.772	0.452	-1.256	-2.405	0.000
4	A	5	PRO	0	0.008	0.010	5.122	0.315	0.371	-0.001	-0.002	-0.052	0.000
5	A	6	MET	0	0.100	0.049	8.717	-0.159	-0.159	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.016	-0.025	10.990	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.867	0.924	9.199	0.762	0.762	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.081	0.058	6.808	0.111	0.111	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.009	-0.007	10.707	0.167	0.167	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.878	-0.926	13.535	-0.567	-0.567	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.802	-0.836	9.912	-1.673	-1.673	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.025	0.003	13.220	0.092	0.092	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.017	0.002	15.606	0.117	0.117	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.081	-0.049	16.813	0.128	0.128	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.874	-0.941	15.498	-0.729	-0.729	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.018	-0.013	18.641	0.056	0.056	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.107	-0.045	21.304	0.068	0.068	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.077	-0.043	21.265	0.057	0.057	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.039	0.037	22.178	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.033	-0.012	23.805	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.029	-0.024	27.606	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.914	0.951	28.627	0.302	0.302	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.052	0.033	33.015	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.032	-0.013	35.824	0.009	0.009	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.065	-0.043	38.363	0.012	0.012	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.953	-0.956	40.230	-0.148	-0.148	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.008	0.007	39.086	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.016	-0.020	38.271	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.001	0.026	35.099	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.774	-0.928	32.238	-0.250	-0.250	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.875	-0.907	31.892	-0.222	-0.222	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.020	0.024	32.966	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.046	-0.023	29.626	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.008	-0.012	26.660	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.071	-0.026	28.208	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.024	0.003	29.292	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.017	0.015	23.699	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.022	-0.034	24.054	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.001	0.018	25.588	0.008	0.008	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.021	0.033	22.997	0.017	0.017	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.021	-0.034	21.984	0.041	0.041	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.945	0.967	19.156	0.423	0.423	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.794	0.885	16.523	0.573	0.573	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.056	0.019	15.844	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.993	1.024	15.494	0.460	0.460	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.026	0.017	14.927	-0.109	-0.109	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.010	0.003	10.756	-0.205	-0.205	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.020	0.020	10.839	-0.412	-0.412	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.023	0.021	11.603	-0.243	-0.243	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.017	-0.019	8.595	-0.191	-0.191	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.013	-0.007	6.156	-0.990	-0.990	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.007	-0.014	6.882	-0.560	-0.560	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.008	0.003	7.728	0.162	0.162	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.811	-0.890	1.731	-49.082	-49.710	18.154	-9.870	-7.655	-0.119
55	A	56	SER	0	-0.047	-0.028	4.188	0.005	0.205	-0.001	-0.037	-0.161	0.000
56	A	57	LEU	0	-0.035	-0.013	5.853	1.105	1.105	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.075	-0.035	5.231	0.700	0.700	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.035	-0.011	5.878	1.118	1.118	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.888	-0.940	5.349	-3.870	-3.870	0.000	0.000	0.000	0.000
60	A	61	TYR	0	0.021	-0.027	4.689	0.513	0.641	-0.001	-0.003	-0.124	0.000
61	A	62	GLH	0	-0.069	-0.081	7.095	0.806	0.806	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.067	-0.030	9.913	0.391	0.391	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.052	0.030	10.987	0.218	0.218	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.011	0.009	12.653	0.016	0.016	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.971	0.996	13.953	0.751	0.751	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.042	0.015	15.821	0.109	0.109	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.010	0.019	14.163	0.083	0.083	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.007	-0.009	16.273	0.093	0.093	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.022	0.005	18.853	0.077	0.077	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.028	-0.009	17.412	0.064	0.064	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.828	-0.922	19.254	-0.654	-0.654	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.045	-0.004	21.162	0.072	0.072	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.017	0.014	23.938	0.051	0.051	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.018	0.008	23.129	0.024	0.024	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.053	-0.040	24.358	0.039	0.039	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.020	-0.020	26.710	0.027	0.027	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.025	-0.013	27.977	0.024	0.024	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.016	0.010	27.046	0.018	0.018	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.045	-0.005	30.650	0.020	0.020	0.000	0.000	0.000	0.000
80	A	81	HIS	0	-0.031	-0.031	33.072	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.805	-0.910	32.470	-0.275	-0.275	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.810	-0.892	33.647	-0.261	-0.261	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.040	-0.019	36.229	0.016	0.016	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.021	-0.001	39.330	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.115	-0.050	42.701	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.086	-0.037	36.329	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.821	-0.915	36.325	-0.224	-0.224	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.103	-0.029	38.992	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.818	-0.876	35.663	-0.218	-0.218	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.815	-0.905	38.206	-0.169	-0.169	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.062	-0.049	36.133	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.880	0.907	29.781	0.270	0.270	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.901	0.941	24.729	0.389	0.389	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.012	-0.003	30.680	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.866	0.943	28.103	0.322	0.322	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.034	0.022	34.004	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.022	0.020	34.260	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.004	-0.019	32.911	0.026	0.026	0.000	0.000	0.000	0.000
99	A	100	HIS	0	0.059	0.018	35.571	0.015	0.015	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.797	0.890	38.669	0.176	0.176	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.088	-0.029	36.761	0.011	0.011	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.068	-0.054	35.105	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.012	0.019	40.297	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.860	-0.960	40.737	-0.173	-0.173	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.022	-0.009	40.820	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.017	-0.023	37.946	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.036	0.032	36.538	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.026	0.016	36.060	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.015	0.006	36.649	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.003	-0.007	33.500	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.013	0.001	32.156	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.851	-0.944	32.032	-0.268	-0.268	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.019	-0.001	32.979	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.018	-0.011	26.916	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.006	0.011	28.013	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.045	-0.035	28.775	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.777	0.862	25.720	0.399	0.399	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.020	0.010	24.424	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.000	-0.011	24.128	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.824	-0.886	25.993	-0.400	-0.400	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.018	0.016	20.917	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.011	0.004	20.155	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.090	-0.045	21.992	0.008	0.008	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.027	-0.027	24.114	0.016	0.016	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.839	-0.941	17.137	-0.798	-0.798	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.916	-0.949	20.440	-0.393	-0.393	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.801	0.906	13.485	1.039	1.039	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.011	0.011	14.842	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.039	0.011	18.172	0.049	0.049	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.818	-0.934	21.178	-0.375	-0.375	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.915	-0.956	22.047	-0.359	-0.359	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.019	0.009	16.987	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.864	0.946	20.456	0.428	0.428	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.007	-0.002	21.923	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.891	0.954	20.783	0.451	0.451	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.009	0.005	18.128	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.004	0.004	21.103	0.010	0.010	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.008	-0.004	24.445	0.012	0.012	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.847	0.927	20.472	0.599	0.599	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.016	0.011	22.231	0.011	0.011	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.052	-0.024	24.321	0.034	0.034	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.024	-0.017	27.392	0.026	0.026	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.008	0.005	24.586	0.017	0.017	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.001	-0.015	26.396	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.042	0.031	28.436	0.020	0.020	0.000	0.000	0.000	0.000
146	A	147	HIS	0	-0.006	-0.014	31.888	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.033	-0.016	31.781	0.011	0.011	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.020	0.013	29.642	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.025	-0.013	27.934	0.007	0.007	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.020	-0.019	30.019	0.017	0.017	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.029	0.018	33.411	0.018	0.018	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.003	0.002	32.784	0.016	0.016	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.023	0.014	33.191	0.015	0.015	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.064	-0.020	35.197	0.016	0.016	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.024	-0.013	36.109	0.012	0.012	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.826	-0.912	35.020	-0.222	-0.222	0.000	0.000	0.000	0.000
157	A	158	MET	0	0.011	0.021	37.599	0.015	0.015	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.104	-0.049	40.471	0.010	0.010	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.045	-0.039	40.022	0.012	0.012	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.918	-0.944	41.531	-0.162	-0.162	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.019	-0.010	42.761	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.112	-0.051	44.141	0.013	0.013	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.048	-0.020	43.698	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.010	0.009	38.514	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.827	-0.904	40.703	-0.141	-0.141	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.029	-0.011	34.821	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.944	-0.970	36.094	-0.148	-0.148	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.029	-0.031	36.215	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.015	0.012	33.574	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.763	-0.870	31.397	-0.216	-0.216	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.014	-0.003	31.544	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.005	0.011	32.563	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.064	0.031	28.980	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.924	0.966	27.239	0.270	0.270	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.094	-0.052	27.509	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.867	0.933	28.729	0.247	0.247	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.032	-0.021	24.710	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.005	-0.010	23.749	-0.051	-0.051	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.021	0.028	23.122	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.015	-0.006	22.144	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.004	0.008	18.888	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.082	0.033	18.382	-0.094	-0.094	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.014	-0.006	18.727	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.030	0.000	15.819	-0.071	-0.071	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.037	0.008	14.188	-0.161	-0.161	0.000	0.000	0.000	0.000
186	A	187	MET	0	0.003	0.023	14.844	-0.095	-0.095	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.052	-0.042	16.577	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.003	-0.001	11.372	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.029	0.010	12.974	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.865	-0.933	14.548	-0.517	-0.517	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.080	-0.043	12.083	0.078	0.078	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.016	-0.007	10.874	0.044	0.044	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.115	-0.041	12.419	0.161	0.161	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.035	0.026	12.845	0.092	0.092	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.794	-0.870	15.618	-0.236	-0.236	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.920	-0.977	18.802	-0.329	-0.329	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.071	-0.045	20.266	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.028	-0.011	14.090	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.825	0.903	16.951	0.467	0.467	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.944	-0.974	18.565	-0.249	-0.249	0.000	0.000	0.000	0.000
201	A	202	HIS	1	0.909	0.947	17.512	0.219	0.219	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.014	-0.008	12.646	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.827	-0.943	16.748	-0.525	-0.525	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.040	0.000	20.116	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	206	TYR	0	-0.025	-0.004	13.875	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.013	-0.026	17.590	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.032	-0.017	18.939	0.011	0.011	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.010	-0.026	21.490	0.022	0.022	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.021	0.006	16.017	0.015	0.015	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.036	-0.035	20.135	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.052	-0.016	22.546	0.010	0.010	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.046	-0.001	20.443	0.013	0.013	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.062	-0.021	21.480	0.005	0.005	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.022	0.000	24.165	0.017	0.017	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.006	0.026	27.430	0.021	0.021	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.834	0.939	22.767	0.327	0.327	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.923	-0.980	26.874	-0.310	-0.310	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.744	-0.873	29.112	-0.190	-0.190	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.040	-0.017	29.630	0.016	0.016	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.082	-0.049	26.976	0.013	0.013	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.895	-0.935	31.493	-0.191	-0.191	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.042	-0.009	34.505	0.015	0.015	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.145	-0.116	30.216	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.066	-0.038	34.988	0.010	0.010	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.933	-0.963	36.254	-0.121	-0.121	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.980	-0.983	37.705	-0.091	-0.091	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.085	-0.029	38.068	0.010	0.010	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.930	0.960	40.055	0.100	0.100	0.000	0.000	0.000	0.000
229	A	243	SER	0	-0.014	0.003	39.978	0.006	0.006	0.000	0.000	0.000	0.000
230	A	244	THR	0	-0.010	-0.021	35.709	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	245	TYR	0	-0.018	-0.050	30.516	0.006	0.006	0.000	0.000	0.000	0.000
232	A	246	VAL	0	0.016	0.002	34.876	0.010	0.010	0.000	0.000	0.000	0.000
233	A	247	SER	0	-0.023	0.008	37.128	0.008	0.008	0.000	0.000	0.000	0.000
234	A	248	LEU	0	-0.062	-0.010	37.861	0.008	0.008	0.000	0.000	0.000	0.000
235	A	249	LEU	0	-0.061	-0.030	35.192	0.007	0.007	0.000	0.000	0.000	0.000
236	A	250	GLY	0	0.002	0.009	38.802	0.009	0.009	0.000	0.000	0.000	0.000
237	A	251	LYS	1	0.818	0.885	35.729	0.087	0.087	0.000	0.000	0.000	0.000
238	A	252	ASP	-1	-0.858	-0.943	35.185	-0.089	-0.089	0.000	0.000	0.000	0.000
239	A	253	GLY	0	0.044	0.038	35.048	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	254	ALA	0	0.007	-0.001	32.901	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	255	GLU	-1	-0.735	-0.842	30.657	-0.120	-0.120	0.000	0.000	0.000	0.000
242	A	256	ASP	-1	-0.908	-0.946	30.050	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	257	LYS	1	0.763	0.884	30.213	0.168	0.168	0.000	0.000	0.000	0.000
244	A	258	LEU	0	-0.005	-0.006	24.669	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	259	THR	0	-0.003	-0.009	25.760	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	260	TYR	0	0.009	0.019	25.769	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	261	HIS	0	0.017	0.019	24.189	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	262	ARG	1	0.808	0.894	20.250	0.101	0.101	0.000	0.000	0.000	0.000
249	A	263	ASP	-1	-0.831	-0.931	21.110	-0.105	-0.105	0.000	0.000	0.000	0.000
250	A	264	ALA	0	0.003	0.016	22.346	0.013	0.013	0.000	0.000	0.000	0.000
251	A	265	ALA	0	-0.010	-0.010	18.412	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	266	VAL	0	-0.016	-0.031	17.349	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	267	ASP	-1	-0.917	-0.943	18.035	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	268	GLU	-1	-0.771	-0.880	18.712	-0.223	-0.223	0.000	0.000	0.000	0.000
255	A	269	LEU	0	-0.063	-0.026	12.726	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	270	THR	0	-0.140	-0.072	14.971	0.062	0.062	0.000	0.000	0.000	0.000
257	A	271	GLN	0	-0.043	-0.018	17.016	0.077	0.077	0.000	0.000	0.000	0.000
258	A	272	ILE	0	-0.088	-0.033	12.406	-0.041	-0.041	0.000	0.000	0.000	0.000
259	A	273	ASP	-1	-0.830	-0.909	14.923	0.157	0.157	0.000	0.000	0.000	0.000
260	A	274	GLU	-1	-0.934	-0.983	13.103	0.595	0.595	0.000	0.000	0.000	0.000
261	A	275	GLN	0	-0.142	-0.068	11.054	0.246	0.246	0.000	0.000	0.000	0.000
262	A	276	PHE	0	-0.018	0.009	8.400	0.050	0.050	0.000	0.000	0.000	0.000
263	A	277	ASN	0	0.014	0.004	5.540	0.262	0.262	0.000	0.000	0.000	0.000
264	A	278	THR	0	0.076	0.019	6.439	-0.472	-0.472	0.000	0.000	0.000	0.000
265	A	279	LYS	1	0.887	0.962	3.187	-2.929	-2.344	0.051	-0.261	-0.375	0.002
266	A	280	HIS	0	0.008	0.005	3.078	2.818	3.314	0.007	-0.143	-0.360	0.000
267	A	281	LEU	0	0.039	0.019	7.984	0.038	0.038	0.000	0.000	0.000	0.000
268	A	282	LEU	0	0.018	0.003	10.860	0.087	0.087	0.000	0.000	0.000	0.000
269	A	283	GLU	-1	-0.931	-0.975	9.895	-0.288	-0.288	0.000	0.000	0.000	0.000
270	A	284	ILE	0	-0.071	-0.028	10.919	0.029	0.029	0.000	0.000	0.000	0.000
271	A	285	VAL	0	0.000	0.002	14.061	0.069	0.069	0.000	0.000	0.000	0.000
272	A	286	ASP	-1	-0.817	-0.918	15.972	-0.120	-0.120	0.000	0.000	0.000	0.000
273	A	287	LEU	0	-0.114	-0.046	15.297	0.041	0.041	0.000	0.000	0.000	0.000
274	A	288	PHE	0	-0.037	-0.034	17.374	0.008	0.008	0.000	0.000	0.000	0.000
275	A	289	TYR	0	0.016	0.012	20.081	0.039	0.039	0.000	0.000	0.000	0.000
276	A	290	SER	0	-0.042	-0.013	21.107	0.044	0.044	0.000	0.000	0.000	0.000
277	A	291	ARG	1	0.965	0.979	22.824	0.152	0.152	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)