FMO DATABASE

FMODB ID: 6Y82Z

Calculation Name: 3PTD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PTD

Chain ID: A

ChEMBL ID:

UniProt ID: P14262

Base Structure: X-ray

Registration Date: 2023-09-23

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	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4736091.765959
FMO2-HF: Nuclear repulsion	4616617.100498
FMO2-HF: Total energy	-119474.665461
FMO2-MP2: Total energy	-119826.916997

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:ALA)

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

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.
-9.416	-12.805	25.9	-12.102	-10.408	-0.101

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.003

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	SER	0	-0.001	0.008	3.252	-1.403	2.034	-0.034	-1.987	-1.416	0.004
4	A	4	VAL	0	0.081	0.031	4.741	-0.099	-0.059	-0.001	-0.005	-0.034	0.000
5	A	5	ASN	0	-0.065	-0.038	7.476	0.316	0.316	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.728	-0.875	1.958	-7.643	-10.843	11.131	-4.378	-3.553	-0.058
7	A	7	LEU	0	-0.023	-0.004	6.048	0.447	0.447	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.851	-0.909	8.621	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.048	-0.003	8.762	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.036	-0.005	10.590	0.123	0.123	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.013	-0.011	13.159	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.820	0.886	8.433	-0.838	-0.838	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.014	0.007	7.795	0.449	0.449	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.012	-0.008	7.401	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.046	-0.016	3.421	-1.950	-1.323	0.020	-0.291	-0.356	0.002
16	A	16	PRO	0	-0.016	-0.023	1.742	-1.665	-0.962	14.545	-11.706	-3.541	-0.028
17	A	17	ILE	0	0.010	0.015	2.488	2.274	-3.044	0.240	6.291	-1.213	-0.021
18	A	18	PRO	0	0.058	0.024	4.586	0.207	0.394	-0.001	-0.008	-0.178	0.000
19	A	19	ASP	-1	-0.790	-0.902	5.456	1.018	1.018	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.042	-0.019	7.896	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.029	0.020	8.532	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.019	0.011	11.126	0.071	0.071	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.041	0.002	13.120	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.012	0.007	15.077	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.845	0.905	14.159	0.076	0.076	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.024	0.007	10.789	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.010	0.012	13.543	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.009	-0.007	14.202	0.035	0.035	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.048	0.029	15.428	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.029	0.013	18.615	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.030	0.001	21.542	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.062	0.010	24.785	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.830	-0.905	28.280	0.069	0.069	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.005	-0.026	25.810	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.030	0.011	28.429	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.017	0.011	31.191	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.012	0.016	29.637	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.816	0.891	32.776	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.067	-0.029	35.846	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.066	0.035	38.063	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.032	-0.017	40.099	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.064	0.022	42.984	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.036	0.010	43.904	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.934	0.967	42.048	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.047	0.012	38.748	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.069	-0.016	39.097	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.064	-0.043	41.174	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.035	0.022	38.562	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.056	0.002	34.482	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.025	-0.006	31.281	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.005	-0.011	27.303	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.770	-0.871	30.034	0.052	0.052	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.015	-0.001	26.853	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.811	-0.900	26.066	0.143	0.143	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.037	-0.011	24.485	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.872	0.936	18.853	-0.270	-0.270	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.014	-0.028	21.309	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.057	-0.043	21.354	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.019	0.003	18.327	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.804	-0.863	17.114	0.351	0.351	0.000	0.000	0.000	0.000
61	A	61	HIS	1	0.721	0.842	17.287	-0.147	-0.147	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.027	0.014	15.059	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.011	0.011	15.934	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.761	0.845	12.473	-0.475	-0.475	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.017	0.020	17.544	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.030	-0.029	19.670	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.767	-0.863	24.070	0.085	0.085	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.044	-0.020	26.699	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.770	0.864	29.494	-0.079	-0.079	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.034	0.000	33.255	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.827	0.893	35.227	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.008	0.029	38.780	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.043	-0.065	40.327	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.673	-0.852	42.748	0.051	0.051	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.900	-0.926	42.328	0.064	0.064	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.009	0.007	41.782	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.016	0.010	37.557	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.033	0.021	34.365	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.053	-0.024	35.294	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.016	-0.003	30.840	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.041	-0.042	35.282	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.001	0.017	35.885	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.076	0.036	38.186	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.017	-0.002	41.143	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.051	-0.031	40.995	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.027	0.028	38.108	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.010	-0.031	34.684	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.059	-0.017	37.075	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.027	0.031	31.514	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.003	0.004	33.524	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.070	0.029	29.155	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.048	0.013	29.553	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.842	-0.907	29.220	0.118	0.118	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.030	0.017	23.206	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.023	0.001	25.112	0.017	0.017	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.024	-0.019	24.464	0.025	0.025	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.891	-0.941	24.255	0.199	0.199	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.000	-0.006	20.943	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.855	0.916	19.719	-0.155	-0.155	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.028	-0.014	20.038	0.037	0.037	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.013	0.005	14.912	0.029	0.029	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.020	-0.002	14.849	0.061	0.061	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.856	0.939	15.514	-0.271	-0.271	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.839	-0.903	16.423	0.357	0.357	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.050	-0.016	12.393	0.107	0.107	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.050	0.025	11.406	0.034	0.034	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.028	-0.025	7.216	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.761	-0.846	8.986	1.122	1.122	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.012	-0.003	11.430	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.010	0.002	14.286	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.000	0.005	16.518	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.025	-0.012	20.037	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.001	0.007	23.649	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.001	-0.003	26.507	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.919	0.956	29.762	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	116	LYN	0	-0.015	0.008	33.124	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.859	-0.921	36.256	0.060	0.060	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.080	-0.046	37.943	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.858	-0.917	41.251	0.051	0.051	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.803	-0.907	41.474	0.063	0.063	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.145	-0.048	43.519	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.815	0.875	46.397	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.016	-0.001	49.213	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.038	0.006	44.352	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.962	-0.978	44.856	0.058	0.058	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.779	-0.847	41.586	0.064	0.064	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.002	-0.007	40.818	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.044	0.015	34.189	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.002	-0.002	35.685	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.004	-0.021	35.586	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.008	0.000	37.016	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.011	-0.018	28.208	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.721	-0.822	31.762	0.100	0.100	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.843	0.912	32.941	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.857	0.920	34.695	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.026	-0.010	30.038	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.005	0.016	25.372	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.032	0.017	27.810	0.010	0.010	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.825	-0.886	25.603	0.190	0.190	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.014	-0.021	24.017	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.039	-0.007	20.634	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.023	0.009	20.756	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.027	0.004	18.239	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.883	0.933	21.223	-0.178	-0.178	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.009	0.002	20.210	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.805	-0.901	22.433	0.106	0.106	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.013	0.000	21.896	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.067	-0.040	19.070	0.020	0.020	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.000	-0.003	16.396	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.879	0.953	12.698	-0.110	-0.110	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.002	-0.005	7.826	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.029	0.009	10.040	0.079	0.079	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.943	-0.966	10.949	0.284	0.284	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.029	-0.026	13.462	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.787	0.904	5.074	-1.491	-1.491	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.010	0.002	12.164	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.828	0.928	14.716	-0.397	-0.397	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.015	-0.018	17.054	0.022	0.022	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.007	-0.013	17.395	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.005	0.011	20.260	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.003	0.003	23.716	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.868	0.929	25.424	-0.110	-0.110	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.922	0.982	29.106	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.070	-0.068	30.252	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.023	0.004	34.178	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.051	0.009	36.920	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.081	-0.064	32.402	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.076	-0.050	34.553	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.915	-0.940	30.603	0.100	0.100	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.017	-0.002	28.392	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.016	-0.033	24.933	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.060	-0.020	22.589	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.022	-0.021	19.024	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.066	0.027	25.118	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.032	0.018	28.838	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.012	-0.012	27.510	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.035	-0.031	32.732	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.062	-0.042	28.073	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.006	0.022	34.671	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.857	-0.921	36.572	0.038	0.038	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.059	-0.031	36.988	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.892	-0.955	35.884	0.019	0.019	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.040	-0.023	32.493	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.007	0.014	31.647	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.038	-0.011	30.048	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.043	-0.018	30.736	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.040	0.036	29.256	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.064	-0.009	25.002	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.006	-0.030	25.392	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.003	-0.007	27.516	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.033	-0.019	23.656	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.002	-0.003	23.500	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.000	0.003	24.908	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.004	0.002	25.286	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.036	0.042	26.553	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.020	0.003	26.817	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.017	-0.014	28.568	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.854	-0.950	29.892	0.056	0.056	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.911	0.963	32.318	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.096	-0.062	34.647	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.940	0.963	35.970	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.041	0.034	36.938	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.029	0.015	39.545	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.073	0.018	34.994	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.901	-0.956	36.702	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.846	-0.913	37.290	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.802	0.921	31.506	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.018	-0.008	32.023	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.801	0.888	32.036	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.037	0.010	32.809	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.025	0.007	27.249	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.873	0.918	28.047	0.017	0.017	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.796	-0.871	28.609	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.018	-0.020	26.556	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.057	-0.041	23.072	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.751	-0.833	24.385	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.842	-0.883	26.098	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.004	-0.003	21.431	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.092	-0.032	21.458	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.075	-0.047	22.063	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.005	0.008	23.604	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.053	-0.044	18.213	0.013	0.013	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.841	-0.898	16.619	-0.140	-0.140	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.852	-0.904	19.293	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.010	-0.039	15.050	0.015	0.015	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.063	-0.020	18.673	0.031	0.031	0.000	0.000	0.000	0.000
227	A	227	HIS	0	0.054	0.022	21.491	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.017	-0.013	21.269	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.019	-0.029	21.901	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.022	-0.001	22.274	0.010	0.010	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.010	-0.011	24.124	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.056	0.037	25.439	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.011	-0.011	25.958	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.000	0.013	28.721	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.006	-0.007	31.118	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.009	0.002	34.850	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.023	-0.011	37.772	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.032	-0.014	41.444	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.072	0.040	42.840	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.030	-0.014	43.638	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.013	-0.003	45.179	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	TRP	0	-0.005	0.004	39.805	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.029	0.020	41.186	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.009	0.008	39.135	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.081	0.020	34.502	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.008	0.006	33.167	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.021	0.017	34.716	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.034	0.009	35.158	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.023	0.017	30.567	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.071	-0.035	30.815	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.039	-0.016	32.479	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.020	-0.013	29.275	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.000	0.003	26.566	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.017	0.003	26.477	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.847	-0.894	27.409	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.003	-0.019	24.497	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.011	0.006	23.161	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.018	-0.007	23.208	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.099	-0.067	25.209	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.014	0.002	19.437	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.854	0.913	20.755	0.056	0.056	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.070	-0.042	22.073	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.814	0.893	23.344	0.045	0.045	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.006	0.035	18.164	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.015	0.011	18.885	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.011	15.815	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.826	0.901	15.344	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.005	-0.002	17.525	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.027	0.032	18.422	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	TRP	0	-0.031	-0.030	17.171	0.013	0.013	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.006	0.006	20.113	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.031	0.008	21.976	0.012	0.012	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.044	0.015	22.971	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.020	-0.007	25.997	0.007	0.007	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.048	-0.064	27.590	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.018	0.025	20.680	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.002	-0.023	25.286	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.750	-0.840	22.246	0.087	0.087	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.765	0.883	25.372	-0.054	-0.054	0.000	0.000	0.000	0.000
280	A	280	TRP	0	-0.003	-0.012	27.180	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.045	0.008	26.328	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.041	-0.009	24.031	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.010	0.020	21.069	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.008	0.002	20.961	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.021	-0.015	18.089	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.038	0.016	15.537	0.012	0.012	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.811	-0.893	15.864	-0.097	-0.097	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.023	-0.014	16.446	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.010	0.008	11.329	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.830	0.886	11.948	0.071	0.071	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.036	-0.005	12.754	-0.070	-0.070	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.025	-0.014	9.753	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.908	0.931	9.090	0.193	0.193	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.069	-0.028	9.564	-0.136	-0.136	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.021	-0.010	8.674	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.046	0.000	4.146	-0.200	-0.065	0.000	-0.018	-0.117	0.000

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