FMO DATABASE

FMODB ID: ZV18N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4757280.553809
FMO2-HF: Nuclear repulsion	4637805.220121
FMO2-HF: Total energy	-119475.333688
FMO2-MP2: Total energy	-119827.598574

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.
-13.488	-9.008	12.962	-8.79	-8.653	-0.06

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 : -0.017 / q_NPA : -0.011

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	0.002	-0.003	3.867	-1.586	2.068	-0.032	-2.152	-1.471	0.002
4	A	4	VAL	0	0.065	0.021	5.497	0.084	0.084	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.048	-0.025	7.888	0.202	0.202	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.714	-0.846	2.006	-11.812	-11.056	6.865	-3.987	-3.635	-0.051
7	A	7	LEU	0	-0.013	-0.003	6.396	0.402	0.402	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.818	-0.892	8.532	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.040	-0.009	8.773	0.085	0.085	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.018	-0.002	10.801	0.119	0.119	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.008	-0.020	13.102	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.803	0.877	8.344	-0.751	-0.751	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.029	0.000	7.720	0.280	0.280	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.010	-0.011	7.495	-0.093	-0.093	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.045	-0.021	2.828	-0.921	-0.035	0.085	-0.384	-0.587	0.001
16	A	16	PRO	0	-0.030	-0.026	1.957	-0.368	0.320	5.968	-4.141	-2.515	-0.006
17	A	17	ILE	0	-0.005	0.022	2.873	0.045	-1.459	0.076	1.874	-0.445	-0.006
18	A	18	PRO	0	0.049	0.018	4.875	0.458	0.458	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.805	-0.905	5.661	1.130	1.130	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.019	-0.006	8.257	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.018	0.017	8.852	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.016	0.007	11.310	0.063	0.063	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.041	0.005	13.056	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.010	0.020	15.084	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.825	0.886	14.220	0.089	0.089	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.015	0.015	10.715	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.003	0.007	13.638	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.008	-0.002	14.441	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.030	0.023	15.556	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.030	0.012	18.642	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.017	0.013	21.536	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.036	0.010	24.868	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.796	-0.895	28.491	0.055	0.055	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.008	-0.021	25.618	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.042	0.020	28.141	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.001	-0.002	30.644	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.008	0.017	29.073	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.828	0.897	32.547	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.057	-0.027	35.624	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.016	0.007	38.094	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.008	-0.003	39.857	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.069	0.023	42.889	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.038	0.007	43.432	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.934	0.969	41.626	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.026	0.013	38.458	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.066	-0.023	38.890	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.034	-0.020	41.106	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.050	0.023	38.251	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.070	-0.001	34.236	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.039	-0.010	31.058	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.008	-0.020	27.267	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.774	-0.874	29.634	0.030	0.030	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.012	-0.001	26.624	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.795	-0.886	25.896	0.119	0.119	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.040	-0.006	24.016	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.825	0.917	18.552	-0.247	-0.247	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.024	-0.045	21.176	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.048	-0.045	21.224	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.020	0.007	17.943	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.759	-0.845	16.817	0.302	0.302	0.000	0.000	0.000	0.000
61	A	61	HIS	1	0.723	0.847	17.486	-0.109	-0.109	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.039	0.017	14.839	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.023	0.005	15.708	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.761	0.844	12.081	-0.355	-0.355	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.021	0.019	17.247	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.011	-0.013	19.244	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.755	-0.850	23.939	0.075	0.075	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.040	-0.020	26.207	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.837	0.913	29.142	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.025	-0.003	32.854	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.826	0.909	34.992	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.018	0.032	38.154	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.044	-0.076	39.878	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.687	-0.851	42.356	0.050	0.050	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.896	-0.914	41.922	0.062	0.062	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.039	-0.002	41.839	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.016	0.005	37.210	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.037	0.015	34.167	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.060	-0.023	34.864	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.025	0.001	30.424	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.061	-0.056	34.898	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.022	-0.008	35.673	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.059	0.021	37.760	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.012	-0.006	40.776	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.053	-0.027	40.516	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.040	0.031	37.883	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.018	34.112	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.033	-0.018	36.350	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.019	0.031	31.074	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.011	0.005	33.081	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.041	0.013	28.889	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.063	0.016	29.117	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.853	-0.903	28.782	0.110	0.110	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.039	0.016	22.803	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.033	0.017	24.692	0.017	0.017	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.009	-0.013	24.005	0.029	0.029	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.861	-0.933	23.787	0.193	0.193	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.001	0.003	20.470	0.023	0.023	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.846	0.922	19.356	-0.157	-0.157	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.057	-0.033	19.817	0.041	0.041	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.014	0.005	14.321	0.031	0.031	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.012	-0.004	14.442	0.058	0.058	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.824	0.903	15.049	-0.280	-0.280	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.819	-0.872	16.050	0.334	0.334	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.053	-0.010	12.075	0.124	0.124	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.065	0.028	10.986	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.040	-0.036	6.726	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.749	-0.827	8.296	0.894	0.894	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.003	-0.007	10.979	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.010	-0.005	14.146	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.009	0.004	16.590	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.023	-0.005	20.049	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.026	-0.024	23.560	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.008	0.004	26.184	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.887	0.938	29.335	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	116	LYN	0	0.034	0.035	32.832	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.820	-0.894	35.879	0.051	0.051	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.068	-0.044	37.577	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.855	-0.916	41.037	0.050	0.050	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.766	-0.886	40.784	0.062	0.062	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.132	-0.040	42.788	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.806	0.867	45.807	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.003	0.015	48.145	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.040	-0.012	44.022	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.889	-0.956	43.496	0.064	0.064	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.786	-0.846	41.311	0.066	0.066	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.010	-0.006	40.395	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.026	0.007	33.933	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.013	0.003	35.505	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.002	-0.020	35.304	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.014	-0.002	36.931	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.021	-0.005	27.997	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.724	-0.808	31.485	0.103	0.103	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.847	0.905	32.638	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.796	0.902	34.703	-0.075	-0.075	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.024	-0.012	29.989	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.007	0.004	25.199	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.054	0.021	27.636	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.844	-0.902	25.338	0.202	0.202	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.001	-0.022	23.972	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.026	-0.002	20.404	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.034	-0.005	20.586	0.018	0.018	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.015	-0.005	18.204	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.881	0.936	21.081	-0.191	-0.191	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.011	0.002	20.218	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.745	-0.845	22.725	0.110	0.110	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.016	0.008	22.895	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.088	-0.059	19.009	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.020	-0.006	16.461	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.863	0.936	12.845	-0.151	-0.151	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.012	0.007	7.672	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.028	0.006	10.306	0.079	0.079	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.901	-0.948	11.134	0.302	0.302	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.019	-0.009	13.552	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.777	0.882	5.034	-1.462	-1.462	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.010	0.001	11.994	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.798	0.915	14.362	-0.484	-0.484	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.009	-0.005	16.926	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.002	-0.003	17.339	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.001	0.005	20.296	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.006	-0.002	23.509	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.847	0.923	25.360	-0.115	-0.115	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.826	0.938	28.957	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.067	-0.072	29.985	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.015	0.002	33.960	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.048	0.008	36.670	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.088	-0.061	32.064	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.100	-0.069	34.279	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.906	-0.952	30.303	0.110	0.110	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.038	-0.010	28.123	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.020	-0.037	24.831	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.043	-0.013	22.281	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.020	-0.024	18.724	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.032	-0.007	24.649	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.034	0.022	28.426	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.015	-0.012	27.077	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.042	-0.034	32.347	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.064	-0.041	27.659	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.021	0.033	34.228	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.837	-0.911	36.187	0.030	0.030	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.070	-0.037	37.239	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.887	-0.947	36.258	0.013	0.013	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.056	-0.041	32.638	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.011	0.018	31.439	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.026	-0.008	29.719	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.047	-0.022	30.344	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.012	0.010	28.906	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.069	-0.018	24.981	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.021	-0.031	25.739	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.016	-0.009	27.786	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.018	-0.011	23.921	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.019	0.009	23.375	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.003	-0.005	24.787	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.013	0.007	24.842	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.019	0.015	26.165	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.017	-0.006	26.689	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.007	-0.009	28.808	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.809	-0.908	29.929	0.046	0.046	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.891	0.960	32.414	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.094	-0.069	34.879	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.930	0.963	36.095	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.034	36.918	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.009	0.000	39.951	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.050	0.009	35.294	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.874	-0.944	36.711	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.826	-0.902	37.078	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.800	0.922	31.562	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.009	-0.007	32.145	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.794	0.881	32.107	0.017	0.017	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.031	-0.002	32.700	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.030	0.009	27.461	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.867	0.927	28.203	0.034	0.034	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.812	-0.881	28.711	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.002	-0.013	26.739	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.042	-0.020	23.142	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.732	-0.853	24.604	-0.067	-0.067	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.801	-0.860	26.528	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.020	-0.005	21.873	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.095	-0.034	21.816	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.063	-0.051	22.661	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.004	0.017	23.722	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.043	-0.034	18.557	0.012	0.012	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.816	-0.882	16.251	-0.142	-0.142	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.820	-0.901	18.859	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.033	-0.041	14.890	0.014	0.014	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.030	-0.007	18.367	0.033	0.033	0.000	0.000	0.000	0.000
227	A	227	HIS	0	0.031	0.034	21.474	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.011	0.001	20.783	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.015	-0.034	21.599	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.011	0.000	22.275	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.006	-0.006	24.603	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.046	0.025	25.752	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.005	-0.010	25.865	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.001	0.007	28.679	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.013	0.002	31.075	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.018	-0.022	34.866	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.010	0.003	37.905	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.039	-0.016	41.625	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.091	0.034	42.804	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.058	-0.042	43.660	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.014	0.012	44.960	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	TRP	0	-0.003	-0.002	39.715	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.009	0.015	41.062	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	SER	0	0.030	0.029	39.216	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.062	0.011	34.448	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.018	0.007	33.005	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.017	0.016	34.490	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.035	0.017	34.872	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.008	0.010	30.442	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.058	-0.043	30.673	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.024	-0.013	32.500	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.027	0.001	29.316	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.013	-0.010	26.521	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.001	-0.005	26.321	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.830	-0.889	27.506	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.003	-0.017	24.679	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.008	0.011	23.112	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.024	-0.002	23.324	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.070	-0.054	25.541	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.016	0.004	19.326	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.807	0.891	20.671	0.094	0.094	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.055	-0.028	22.157	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.795	0.889	23.764	0.068	0.068	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.029	0.009	18.798	-0.022	-0.022	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.009	0.014	19.276	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.042	0.019	16.585	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.754	0.874	15.942	0.013	0.013	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.010	-0.006	18.020	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.043	0.034	18.934	0.008	0.008	0.000	0.000	0.000	0.000
270	A	270	TRP	0	-0.022	-0.028	17.165	0.008	0.008	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.000	-0.003	20.368	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.036	0.003	22.003	0.009	0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.035	0.007	23.073	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.033	0.005	26.197	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.040	-0.056	27.815	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.011	0.031	20.413	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.004	-0.018	25.033	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.747	-0.834	22.635	0.039	0.039	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.765	0.875	25.331	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	280	TRP	0	-0.024	-0.010	26.474	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.059	0.018	25.800	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.053	-0.015	24.153	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.004	0.008	20.763	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.001	0.001	20.484	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.024	-0.009	17.910	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.044	0.015	15.637	0.012	0.012	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.801	-0.884	15.720	-0.166	-0.166	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.022	-0.017	16.705	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.010	0.009	11.256	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.799	0.866	12.215	0.130	0.130	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.001	0.004	13.390	-0.059	-0.059	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.035	-0.020	10.134	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.907	0.943	9.769	0.208	0.208	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.071	-0.038	10.622	-0.108	-0.108	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.026	-0.011	8.632	0.020	0.020	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.041	-0.002	4.824	-0.037	-0.037	0.000	0.000	0.000	0.000

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