FMO DATABASE

FMODB ID: N1GMQ

Calculation Name: 1TD6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TD6

Chain ID: A

ChEMBL ID:

UniProt ID: P75455

Base Structure: X-ray

Registration Date: 2023-06-20

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4270719.044048
FMO2-HF: Nuclear repulsion	4156921.396702
FMO2-HF: Total energy	-113797.647346
FMO2-MP2: Total energy	-114139.037392

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:5:PRO)

Summations of interaction energy for fragment #1(A:5:PRO)

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.
-9.128	-2.558	2.065	-3.099	-5.537	0.008

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.013

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	7	GLN	0	-0.003	-0.011	3.570	-3.199	-0.990	-0.015	-1.123	-1.071	0.002
4	A	8	PHE	0	-0.034	-0.019	6.234	0.287	0.287	0.000	0.000	0.000	0.000
5	A	9	VAL	0	-0.002	-0.005	9.874	0.137	0.137	0.000	0.000	0.000	0.000
6	A	10	ASN	0	-0.042	-0.009	8.471	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	11	HIS	0	0.025	-0.018	11.295	0.079	0.079	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.006	0.051	14.749	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.058	-0.045	17.287	0.012	0.012	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.010	-0.004	19.828	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.045	-0.001	19.800	0.015	0.015	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.875	0.945	14.990	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.922	0.952	19.772	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	18	HIS	0	0.004	-0.010	20.259	0.014	0.014	0.000	0.000	0.000	0.000
15	A	19	PHE	0	-0.008	-0.022	19.386	0.005	0.005	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.008	-0.001	20.671	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.068	-0.059	22.232	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	22	TYR	0	0.036	-0.035	16.290	0.016	0.016	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.832	0.914	20.822	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.773	-0.854	23.468	0.069	0.069	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.009	0.011	16.298	0.001	0.001	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.970	0.978	20.563	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.890	-0.932	21.453	0.093	0.093	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.005	-0.008	22.069	0.005	0.005	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.012	0.021	15.453	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.001	-0.024	21.174	0.002	0.002	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.865	-0.932	23.698	0.102	0.102	0.000	0.000	0.000	0.000
28	A	32	TYR	0	0.013	0.008	21.005	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	33	HIS	0	0.074	0.031	22.369	0.007	0.007	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.798	0.897	24.130	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	35	HIS	0	-0.048	-0.026	26.717	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.104	-0.056	23.725	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.029	0.036	23.606	0.019	0.019	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.824	-0.894	21.343	0.233	0.233	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.918	-0.946	20.854	0.209	0.209	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.006	-0.001	15.796	0.029	0.029	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.051	-0.049	17.356	0.046	0.046	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.026	-0.023	19.317	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.025	-0.012	11.824	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	44	PHE	0	0.064	0.011	10.591	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.011	0.018	14.932	0.020	0.020	0.000	0.000	0.000	0.000
42	A	46	HIS	0	0.036	0.012	16.459	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.063	-0.048	10.534	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	48	PHE	0	-0.033	-0.027	13.449	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.900	-0.964	14.536	0.205	0.205	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.848	0.943	13.594	-0.359	-0.359	0.000	0.000	0.000	0.000
47	A	51	VAL	0	0.023	0.013	10.806	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.015	-0.002	13.586	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.866	-0.923	17.030	0.118	0.118	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.046	0.017	12.581	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.038	-0.014	15.036	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.752	0.873	17.335	-0.177	-0.177	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.069	-0.032	19.271	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.899	0.957	19.198	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.832	-0.888	15.277	0.099	0.099	0.000	0.000	0.000	0.000
56	A	60	PHE	0	0.024	-0.016	14.408	0.023	0.023	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.937	0.986	10.812	0.105	0.105	0.000	0.000	0.000	0.000
58	A	62	THR	0	0.022	-0.001	10.277	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.031	-0.017	9.679	0.077	0.077	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.028	-0.037	7.791	0.098	0.098	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.019	-0.004	5.476	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.827	0.871	4.860	-0.584	-0.522	-0.001	0.000	-0.060	0.000
63	A	67	CYS	0	-0.042	-0.005	6.805	0.274	0.274	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.925	-0.981	3.168	-1.106	-0.681	0.019	-0.091	-0.352	0.000
65	A	69	GLU	-1	-0.782	-0.845	2.947	2.603	4.588	0.888	-1.055	-1.818	0.000
66	A	70	GLU	-1	-0.879	-0.935	3.657	0.675	0.776	0.016	0.113	-0.231	0.000
67	A	71	LEU	0	-0.079	-0.053	5.851	-0.287	-0.287	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.002	0.014	2.522	-1.996	-0.709	1.157	-0.844	-1.601	0.006
69	A	73	ALA	0	-0.015	0.018	4.622	-1.382	-1.197	-0.001	-0.019	-0.166	0.000
70	A	74	PRO	0	0.054	0.031	6.714	-0.214	-0.214	0.000	0.000	0.000	0.000
71	A	75	TYR	0	-0.055	-0.037	9.232	-0.183	-0.183	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.035	0.002	10.017	-0.120	-0.120	0.000	0.000	0.000	0.000
73	A	77	PRO	0	-0.029	-0.008	12.218	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	78	LYS	1	1.048	0.996	15.319	-0.189	-0.189	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.002	0.002	16.332	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.029	-0.006	15.228	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.065	0.044	11.376	0.060	0.060	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.034	0.012	12.808	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	83	PHE	0	-0.043	-0.014	15.417	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	84	PHE	0	0.104	0.031	9.998	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	85	GLN	0	0.054	0.033	10.817	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.048	-0.040	12.012	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.006	-0.003	12.215	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.042	0.021	7.765	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.012	0.005	11.330	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.026	-0.006	14.447	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	91	VAL	0	0.040	0.025	11.670	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	92	ASN	0	0.055	0.025	10.560	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	93	HIS	0	0.004	0.010	14.152	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.810	-0.885	17.357	0.045	0.045	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.038	-0.011	12.894	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.023	-0.022	16.573	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.845	-0.890	18.783	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	98	GLN	0	-0.024	-0.009	18.699	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	GLN	0	-0.057	-0.029	16.773	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	100	ASN	0	-0.085	-0.045	20.402	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.097	0.053	23.940	0.002	0.002	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.037	-0.019	26.423	0.003	0.003	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.025	-0.037	22.507	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.006	0.025	26.434	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.055	-0.021	27.485	0.004	0.004	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.006	-0.003	28.504	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	107	PRO	0	0.003	0.009	29.615	0.001	0.001	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.091	0.026	28.045	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.023	-0.013	28.560	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.836	0.893	30.554	0.036	0.036	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.003	0.011	24.458	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.029	0.005	25.857	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.830	-0.896	26.811	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.027	-0.008	25.730	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	115	VAL	0	-0.011	-0.002	21.498	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.013	0.008	23.412	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	117	GLN	0	-0.023	-0.007	26.082	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.890	-0.890	24.304	-0.119	-0.119	0.000	0.000	0.000	0.000
115	A	119	TYR	0	-0.055	-0.113	24.083	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	120	PRO	0	0.043	0.054	21.152	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.052	-0.049	19.697	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.803	0.877	19.521	0.104	0.104	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.111	0.064	18.638	0.008	0.008	0.000	0.000	0.000	0.000
120	A	124	ASN	0	0.021	0.010	13.222	0.037	0.037	0.000	0.000	0.000	0.000
121	A	125	MET	0	0.006	0.002	16.454	0.009	0.009	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.015	0.025	17.766	0.021	0.021	0.000	0.000	0.000	0.000
123	A	127	HIS	0	-0.020	-0.032	13.907	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	TYR	0	-0.064	-0.048	17.362	0.018	0.018	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.016	-0.034	20.058	0.018	0.018	0.000	0.000	0.000	0.000
126	A	130	LEU	0	0.001	0.026	16.104	0.011	0.011	0.000	0.000	0.000	0.000
127	A	131	PRO	0	-0.018	0.001	18.330	0.010	0.010	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.820	0.935	20.575	0.018	0.018	0.000	0.000	0.000	0.000
129	A	133	THR	0	0.047	0.005	24.217	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.976	0.969	25.880	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.003	0.014	28.105	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	PHE	0	-0.054	-0.024	27.014	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	VAL	0	0.022	0.010	25.848	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.863	0.932	29.295	0.014	0.014	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.174	0.059	30.958	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	140	HIS	0	0.013	0.011	31.881	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.066	-0.036	29.768	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.072	0.060	26.590	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	143	GLN	0	0.039	0.003	29.172	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.885	0.942	30.074	0.046	0.046	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.003	-0.005	24.502	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	146	GLN	0	0.038	0.035	26.604	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	147	PHE	0	0.007	0.004	27.804	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.015	0.022	22.465	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	149	LEU	0	0.015	0.012	21.885	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	150	THR	0	-0.025	-0.023	24.771	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.793	-0.851	25.544	-0.127	-0.127	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.079	-0.061	25.853	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.876	-0.916	26.558	-0.125	-0.125	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.096	-0.022	20.728	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.018	0.007	16.363	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.736	-0.866	18.441	-0.209	-0.209	0.000	0.000	0.000	0.000
153	A	157	LEU	0	0.070	0.048	11.315	0.014	0.014	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.837	0.922	15.031	0.273	0.273	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.814	0.898	16.750	0.183	0.183	0.000	0.000	0.000	0.000
156	A	160	PHE	0	0.039	0.035	12.642	0.026	0.026	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.005	-0.015	13.097	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.031	-0.026	14.838	0.036	0.036	0.000	0.000	0.000	0.000
159	A	163	PHE	0	0.042	0.004	18.056	0.029	0.029	0.000	0.000	0.000	0.000
160	A	164	GLN	0	-0.011	-0.010	14.362	0.050	0.050	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.012	0.007	16.228	0.027	0.027	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.002	-0.014	17.534	0.030	0.030	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.061	-0.019	18.845	0.033	0.033	0.000	0.000	0.000	0.000
164	A	168	GLN	0	0.024	0.014	16.883	0.042	0.042	0.000	0.000	0.000	0.000
165	A	169	ILE	0	-0.061	-0.028	20.357	0.018	0.018	0.000	0.000	0.000	0.000
166	A	170	PRO	0	-0.001	0.004	23.022	0.002	0.002	0.000	0.000	0.000	0.000
167	A	171	GLY	0	-0.034	-0.013	25.903	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.042	-0.031	24.772	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	GLN	0	-0.032	-0.013	26.614	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.001	0.012	27.788	0.004	0.004	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.975	-0.980	28.945	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	176	GLN	0	-0.017	-0.015	28.806	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.048	-0.027	25.876	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.821	-0.888	28.532	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.016	-0.009	20.161	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	180	PHE	0	-0.010	-0.011	26.021	0.006	0.006	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.010	-0.012	21.178	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.022	-0.050	23.433	0.010	0.010	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.767	0.871	20.648	0.232	0.232	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.028	-0.016	23.561	0.010	0.010	0.000	0.000	0.000	0.000
181	A	185	LYS	1	0.881	0.954	26.561	0.123	0.123	0.000	0.000	0.000	0.000
182	A	186	GLN	0	-0.007	-0.003	28.408	0.010	0.010	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.848	0.915	28.123	0.065	0.065	0.000	0.000	0.000	0.000
184	A	188	PHE	0	-0.024	-0.015	26.281	0.005	0.005	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.014	-0.007	29.098	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.052	-0.022	23.443	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	THR	0	0.022	0.008	27.042	0.001	0.001	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.052	-0.011	23.083	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.015	-0.003	23.292	0.010	0.010	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.926	-0.959	24.233	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	195	PHE	0	-0.026	-0.038	21.344	0.012	0.012	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.793	-0.864	15.480	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	197	ILE	0	0.017	-0.010	13.279	0.000	0.000	0.000	0.000	0.000	0.000
194	A	198	ALA	0	-0.011	0.003	17.820	0.017	0.017	0.000	0.000	0.000	0.000
195	A	199	GLN	0	0.014	0.014	18.112	0.002	0.002	0.000	0.000	0.000	0.000
196	A	200	GLN	0	0.028	0.012	22.025	0.016	0.016	0.000	0.000	0.000	0.000
197	A	201	PRO	0	0.016	-0.012	24.333	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	202	ASP	-1	-0.894	-0.939	25.325	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	203	ALA	0	-0.038	0.004	21.732	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.861	0.943	19.575	0.059	0.059	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.050	0.033	20.874	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	TYR	0	-0.032	-0.039	20.119	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	207	PHE	0	0.033	-0.009	16.184	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.933	-0.944	17.596	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	209	GLN	0	-0.016	-0.022	19.105	0.008	0.008	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.041	-0.016	16.671	0.006	0.006	0.000	0.000	0.000	0.000
207	A	211	ILE	0	0.040	0.014	13.682	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.026	-0.016	15.965	0.021	0.021	0.000	0.000	0.000	0.000
209	A	213	GLN	0	-0.017	-0.015	18.642	0.010	0.010	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.015	0.002	12.537	0.016	0.016	0.000	0.000	0.000	0.000
211	A	215	GLN	0	0.017	0.011	14.981	0.003	0.003	0.000	0.000	0.000	0.000
212	A	216	GLN	0	-0.032	-0.023	16.317	0.013	0.013	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.067	-0.032	18.943	0.009	0.009	0.000	0.000	0.000	0.000
214	A	218	PHE	0	-0.032	-0.009	15.101	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.007	0.004	15.938	0.017	0.017	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.833	0.913	17.984	0.040	0.040	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.837	-0.909	15.479	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.077	0.032	11.499	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	223	VAL	0	0.010	0.003	9.083	0.001	0.001	0.000	0.000	0.000	0.000
220	A	224	ASN	0	-0.011	-0.021	9.858	-0.085	-0.085	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.011	0.009	11.455	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.857	-0.918	6.032	0.110	0.110	0.000	0.000	0.000	0.000
223	A	227	PHE	0	-0.017	-0.012	7.408	-0.190	-0.190	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.007	-0.007	9.231	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.023	-0.031	8.097	0.020	0.020	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.926	-0.947	3.899	-2.925	-2.609	0.002	-0.080	-0.238	0.000
227	A	231	ILE	0	-0.054	-0.024	7.977	0.068	0.068	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.012	-0.015	11.555	0.047	0.047	0.000	0.000	0.000	0.000
229	A	233	ASP	-1	-0.704	-0.853	7.591	-0.817	-0.817	0.000	0.000	0.000	0.000
230	A	234	ALA	0	0.005	0.017	10.676	0.064	0.064	0.000	0.000	0.000	0.000
231	A	235	PHE	0	-0.046	-0.022	12.513	0.076	0.076	0.000	0.000	0.000	0.000
232	A	236	LEU	0	0.005	0.007	13.500	0.044	0.044	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.002	0.004	11.877	0.048	0.048	0.000	0.000	0.000	0.000
234	A	238	SER	0	-0.061	-0.057	15.028	0.042	0.042	0.000	0.000	0.000	0.000
235	A	239	TYR	0	-0.066	-0.051	17.678	0.042	0.042	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.002	0.001	17.631	0.027	0.027	0.000	0.000	0.000	0.000
237	A	241	PRO	0	-0.016	0.024	19.069	0.012	0.012	0.000	0.000	0.000	0.000
238	A	242	LEU	0	-0.005	-0.042	22.383	0.014	0.014	0.000	0.000	0.000	0.000
239	A	243	HIS	0	0.041	0.004	20.806	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	244	PRO	0	0.000	0.020	19.707	0.010	0.010	0.000	0.000	0.000	0.000
241	A	245	PRO	0	0.002	0.014	22.581	0.010	0.010	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.032	-0.030	22.908	0.005	0.005	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.021	0.018	24.846	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.053	0.044	21.513	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.022	0.002	22.527	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	250	GLN	0	-0.068	-0.048	23.840	0.007	0.007	0.000	0.000	0.000	0.000
247	A	251	LEU	0	0.003	0.013	18.466	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.039	0.015	18.902	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	253	ALA	0	-0.004	0.010	19.569	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.768	0.861	21.177	0.107	0.107	0.000	0.000	0.000	0.000
251	A	255	ILE	0	0.045	0.030	14.682	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	256	TYR	0	-0.002	0.004	16.616	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	257	GLU	-1	-0.816	-0.890	18.471	-0.107	-0.107	0.000	0.000	0.000	0.000
254	A	258	TYR	0	0.014	-0.012	14.374	0.019	0.019	0.000	0.000	0.000	0.000
255	A	259	VAL	0	0.013	0.004	13.280	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	260	SER	0	-0.041	-0.040	15.889	0.019	0.019	0.000	0.000	0.000	0.000
257	A	261	GLN	0	-0.089	-0.053	18.574	0.006	0.006	0.000	0.000	0.000	0.000
258	A	262	ILE	0	0.016	0.009	14.949	0.006	0.006	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.070	0.012	14.867	0.002	0.002	0.000	0.000	0.000	0.000
260	A	264	LEU	0	-0.085	-0.068	17.406	0.020	0.020	0.000	0.000	0.000	0.000
261	A	265	ASN	0	0.062	0.026	20.681	0.010	0.010	0.000	0.000	0.000	0.000
262	A	266	GLU	-1	-0.963	-0.970	21.956	-0.100	-0.100	0.000	0.000	0.000	0.000
263	A	267	ALA	0	0.031	0.037	21.011	0.006	0.006	0.000	0.000	0.000	0.000
264	A	268	VAL	0	-0.006	-0.011	23.126	0.005	0.005	0.000	0.000	0.000	0.000
265	A	269	ASN	0	0.021	-0.008	23.390	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.001	-0.004	25.652	0.000	0.000	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.896	0.952	25.895	0.106	0.106	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.770	-0.903	25.730	-0.113	-0.113	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.885	-0.937	23.084	-0.140	-0.140	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.025	0.022	20.806	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	275	ILE	0	-0.004	0.017	20.795	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.870	0.923	20.894	0.140	0.140	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.024	0.030	15.918	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	278	ILE	0	0.007	0.025	16.782	-0.044	-0.044	0.000	0.000	0.000	0.000
275	A	279	VAL	0	-0.048	-0.028	17.564	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	280	HIS	0	-0.025	-0.006	16.382	0.017	0.017	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.026	-0.048	12.240	-0.039	-0.039	0.000	0.000	0.000	0.000
278	A	282	LEU	0	0.118	0.056	8.228	-0.052	-0.052	0.000	0.000	0.000	0.000
279	A	283	TYR	0	-0.099	-0.038	12.509	0.008	0.008	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.786	-0.868	15.626	-0.230	-0.230	0.000	0.000	0.000	0.000
281	A	285	GLN	0	-0.096	-0.042	11.025	-0.049	-0.049	0.000	0.000	0.000	0.000
282	A	286	LEU	0	0.033	0.027	10.605	-0.112	-0.112	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.770	-0.902	11.289	-0.269	-0.269	0.000	0.000	0.000	0.000
284	A	288	ARG	1	0.839	0.933	10.945	0.154	0.154	0.000	0.000	0.000	0.000
285	A	289	PRO	0	0.067	0.035	8.345	0.029	0.029	0.000	0.000	0.000	0.000
286	A	290	VAL	0	-0.027	-0.009	10.391	0.093	0.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)