FMO DATABASE

FMODB ID: 9M852

Calculation Name: 3F1X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F1X

Chain ID: A

ChEMBL ID:

UniProt ID: A6KZB9

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3337440.28724
FMO2-HF: Nuclear repulsion	3233437.213505
FMO2-HF: Total energy	-104003.073735
FMO2-MP2: Total energy	-104310.886241

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.
-2.766	0.877	0.29	-1.657	-2.278	0.006

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 : 0.012 / 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	4	PHE	0	0.005	0.008	3.217	-1.574	2.069	0.290	-1.657	-2.278	0.006
4	A	5	ASN	0	0.009	-0.017	5.532	-0.283	-0.283	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.048	0.014	6.872	-0.197	-0.197	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.013	0.016	5.477	0.164	0.164	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.057	0.013	8.291	-0.294	-0.294	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.021	0.009	10.792	0.142	0.142	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.002	-0.004	9.889	0.094	0.094	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.020	0.001	9.297	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.042	-0.023	12.354	0.037	0.037	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.004	0.003	15.445	0.077	0.077	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.017	-0.018	14.241	0.063	0.063	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.914	-0.942	15.475	-0.641	-0.641	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.910	-0.938	18.011	-0.326	-0.326	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.064	-0.037	19.194	0.046	0.046	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.098	-0.047	19.211	0.036	0.036	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.881	-0.922	21.832	-0.260	-0.260	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.028	-0.034	24.738	0.029	0.029	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.019	0.006	27.972	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.025	0.014	30.900	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.002	0.003	28.648	0.017	0.017	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.927	0.966	28.110	0.195	0.195	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.015	-0.015	32.981	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.097	-0.041	35.709	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.058	-0.026	32.660	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	HIS	0	0.011	0.018	37.513	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.013	-0.022	33.853	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.025	-0.006	35.350	0.008	0.008	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.881	0.918	35.751	0.067	0.067	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.871	-0.930	32.077	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.055	-0.034	33.846	0.006	0.006	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.802	-0.869	35.424	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.031	0.002	35.535	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.037	0.005	32.455	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.011	-0.010	36.298	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.008	-0.003	35.813	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.074	0.020	35.860	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.954	0.975	30.295	0.049	0.049	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.012	-0.015	37.066	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.050	0.022	39.606	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.020	0.012	40.006	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.934	0.963	37.761	0.023	0.023	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.011	0.006	42.957	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.023	0.007	45.309	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.824	-0.897	44.757	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.026	-0.008	45.805	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.021	0.007	48.964	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.826	0.895	46.826	0.018	0.018	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.015	-0.003	50.869	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.044	-0.008	52.084	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.002	0.006	54.471	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.016	0.008	55.086	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.003	-0.001	56.356	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.025	-0.026	56.202	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.035	0.009	55.517	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.038	0.016	49.647	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.027	-0.021	50.899	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.014	-0.016	52.381	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.043	0.044	50.017	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.058	-0.019	52.085	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.032	0.008	55.537	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.031	-0.003	58.462	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.052	0.019	60.375	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.021	-0.005	62.443	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.029	-0.018	57.618	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.017	0.022	58.142	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.048	0.003	58.389	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	TYR	0	0.003	0.011	56.871	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.051	0.022	52.622	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.034	-0.005	53.911	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.006	0.007	55.186	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.055	0.026	49.999	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.005	-0.005	50.209	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.003	-0.004	50.591	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.932	-0.953	49.606	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.025	-0.021	45.325	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.020	-0.011	46.562	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.006	0.005	47.869	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.019	0.028	46.099	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.044	-0.038	41.981	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.003	-0.012	43.858	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.001	-0.006	46.120	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.837	-0.894	39.640	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.019	0.012	38.864	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.022	0.020	42.833	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.025	-0.011	42.453	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.024	0.012	39.563	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.027	-0.015	41.353	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.053	-0.041	43.758	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	CYS	0	-0.049	-0.022	40.700	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.050	-0.002	36.852	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.007	0.004	41.321	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.960	-0.988	49.735	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	105	ASN	0	-0.059	-0.036	49.760	0.002	0.002	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.933	-0.966	45.235	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	107	PRO	0	-0.030	-0.021	44.909	0.002	0.002	0.000	0.000	0.000	0.000
98	A	108	CYS	0	0.088	0.090	45.351	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	109	ARG	1	0.911	0.895	41.798	0.044	0.044	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.927	-0.960	47.204	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	111	THR	0	0.026	-0.003	50.175	0.002	0.002	0.000	0.000	0.000	0.000
102	A	112	ALA	0	-0.004	-0.005	47.341	0.001	0.001	0.000	0.000	0.000	0.000
103	A	113	SER	0	-0.028	-0.016	49.284	0.002	0.002	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.016	0.013	50.707	0.002	0.002	0.000	0.000	0.000	0.000
105	A	115	LEU	0	0.012	0.007	50.930	0.002	0.002	0.000	0.000	0.000	0.000
106	A	116	ALA	0	0.032	0.015	49.623	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.007	-0.002	51.664	0.002	0.002	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.910	0.952	54.824	0.025	0.025	0.000	0.000	0.000	0.000
109	A	119	PHE	0	0.064	0.042	52.011	0.001	0.001	0.000	0.000	0.000	0.000
110	A	120	ILE	0	0.035	0.022	51.703	0.001	0.001	0.000	0.000	0.000	0.000
111	A	121	SER	0	-0.117	-0.062	55.641	0.002	0.002	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.874	0.904	57.930	0.024	0.024	0.000	0.000	0.000	0.000
113	A	123	LEU	0	0.003	0.011	54.098	0.001	0.001	0.000	0.000	0.000	0.000
114	A	124	PRO	0	-0.052	-0.025	58.267	0.001	0.001	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.847	-0.914	61.865	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	126	LEU	0	0.037	0.016	55.818	0.000	0.000	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.821	0.905	59.139	0.010	0.010	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.850	0.912	60.840	0.014	0.014	0.000	0.000	0.000	0.000
119	A	129	ILE	0	0.017	0.017	61.465	0.000	0.000	0.000	0.000	0.000	0.000
120	A	130	LEU	0	0.006	0.020	56.436	0.000	0.000	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.025	-0.002	60.629	0.001	0.001	0.000	0.000	0.000	0.000
122	A	132	THR	0	0.026	0.003	63.382	0.000	0.000	0.000	0.000	0.000	0.000
123	A	133	ASP	-1	-0.740	-0.854	60.380	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.043	-0.029	59.667	0.000	0.000	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.907	-0.948	62.124	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	136	ALA	0	-0.004	-0.004	64.391	0.001	0.001	0.000	0.000	0.000	0.000
127	A	137	ALA	0	-0.072	-0.037	61.010	0.000	0.000	0.000	0.000	0.000	0.000
128	A	138	TYR	0	-0.004	-0.004	63.033	0.001	0.001	0.000	0.000	0.000	0.000
129	A	139	TYR	0	-0.020	-0.021	65.121	0.001	0.001	0.000	0.000	0.000	0.000
130	A	140	GLY	0	-0.016	0.006	66.754	0.000	0.000	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.905	-0.966	61.698	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	142	PRO	0	-0.028	-0.007	65.302	0.001	0.001	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.047	-0.013	62.177	0.001	0.001	0.000	0.000	0.000	0.000
134	A	144	ALA	0	-0.027	0.001	62.299	0.001	0.001	0.000	0.000	0.000	0.000
135	A	145	THR	0	-0.005	-0.010	62.918	0.000	0.000	0.000	0.000	0.000	0.000
136	A	146	CYS	0	-0.056	-0.029	62.401	0.000	0.000	0.000	0.000	0.000	0.000
137	A	147	PHE	0	0.068	0.032	62.286	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	148	GLY	0	0.037	-0.001	60.041	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	149	GLU	-1	-0.890	-0.934	58.075	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	150	ILE	0	0.024	0.021	57.076	0.000	0.000	0.000	0.000	0.000	0.000
141	A	151	ILE	0	-0.020	-0.009	56.027	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	152	SER	0	-0.022	-0.028	54.093	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	153	CYS	0	-0.110	-0.050	52.098	0.000	0.000	0.000	0.000	0.000	0.000
144	A	154	TYR	0	0.050	0.038	52.533	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	155	PRO	0	0.021	0.010	50.445	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	156	ALA	0	0.042	0.017	52.012	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	157	ILE	0	0.051	0.028	54.640	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	158	ARG	1	0.926	0.976	47.566	0.008	0.008	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.042	0.026	50.577	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.005	-0.001	51.562	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	161	SER	0	-0.007	-0.025	52.700	0.000	0.000	0.000	0.000	0.000	0.000
152	A	162	ASN	0	-0.006	-0.005	46.627	0.001	0.001	0.000	0.000	0.000	0.000
153	A	163	TYR	0	-0.031	-0.030	50.795	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	164	ARG	1	0.786	0.849	52.867	0.017	0.017	0.000	0.000	0.000	0.000
155	A	165	ILE	0	-0.040	-0.014	50.317	0.000	0.000	0.000	0.000	0.000	0.000
156	A	166	ALA	0	-0.005	-0.007	49.738	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	167	HIS	0	-0.036	-0.023	51.288	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.787	-0.882	54.619	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	169	LEU	0	0.000	-0.010	48.588	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.015	-0.008	51.226	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	171	ILE	0	-0.045	-0.011	53.167	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	172	LEU	0	-0.109	-0.048	54.204	0.000	0.000	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.003	0.010	53.603	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	174	VAL	0	-0.036	-0.013	47.676	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	175	PRO	0	0.021	0.016	46.419	0.001	0.001	0.000	0.000	0.000	0.000
166	A	176	LEU	0	0.005	0.012	40.319	0.000	0.000	0.000	0.000	0.000	0.000
167	A	177	ILE	0	0.004	-0.025	42.561	0.001	0.001	0.000	0.000	0.000	0.000
168	A	178	PRO	0	0.012	0.010	45.158	0.001	0.001	0.000	0.000	0.000	0.000
169	A	179	ARG	1	0.863	0.910	44.733	0.048	0.048	0.000	0.000	0.000	0.000
170	A	180	PHE	0	0.008	0.001	37.386	0.000	0.000	0.000	0.000	0.000	0.000
171	A	181	ILE	0	0.014	0.009	43.340	0.002	0.002	0.000	0.000	0.000	0.000
172	A	182	THR	0	0.030	0.008	45.673	0.002	0.002	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.772	-0.861	42.531	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	184	MET	0	-0.068	-0.010	41.381	0.000	0.000	0.000	0.000	0.000	0.000
175	A	185	ALA	0	0.035	0.020	43.283	0.002	0.002	0.000	0.000	0.000	0.000
176	A	186	HIS	0	-0.035	-0.002	44.840	0.004	0.004	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.037	-0.020	40.533	0.000	0.000	0.000	0.000	0.000	0.000
178	A	188	GLU	-1	-0.973	-0.988	42.889	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	189	THR	0	-0.076	-0.060	44.396	0.003	0.003	0.000	0.000	0.000	0.000
180	A	190	GLY	0	-0.005	0.003	46.614	0.002	0.002	0.000	0.000	0.000	0.000
181	A	191	ILE	0	-0.067	-0.027	47.772	0.000	0.000	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.892	-0.943	48.256	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	193	ILE	0	-0.011	-0.004	49.832	0.001	0.001	0.000	0.000	0.000	0.000
184	A	194	HIS	0	0.035	0.021	50.319	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	PRO	0	0.027	0.004	49.436	0.002	0.002	0.000	0.000	0.000	0.000
186	A	196	GLY	0	-0.010	-0.010	52.443	0.001	0.001	0.000	0.000	0.000	0.000
187	A	197	ALA	0	-0.024	0.008	55.147	0.001	0.001	0.000	0.000	0.000	0.000
188	A	198	GLN	0	-0.023	0.000	57.288	0.001	0.001	0.000	0.000	0.000	0.000
189	A	199	ILE	0	-0.012	-0.008	57.514	0.000	0.000	0.000	0.000	0.000	0.000
190	A	200	GLY	0	0.050	0.049	61.519	0.000	0.000	0.000	0.000	0.000	0.000
191	A	201	HIS	0	0.029	0.014	63.476	0.000	0.000	0.000	0.000	0.000	0.000
192	A	202	HIS	0	-0.037	-0.021	65.239	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	203	PHE	0	0.011	0.007	57.718	0.000	0.000	0.000	0.000	0.000	0.000
194	A	204	THR	0	-0.016	-0.024	60.628	0.001	0.001	0.000	0.000	0.000	0.000
195	A	205	ILE	0	0.030	0.015	55.673	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	ASP	-1	-0.776	-0.875	58.117	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	207	HIS	1	0.862	0.925	55.461	0.008	0.008	0.000	0.000	0.000	0.000
198	A	208	GLY	0	0.018	-0.020	53.957	0.000	0.000	0.000	0.000	0.000	0.000
199	A	209	THR	0	0.025	0.015	48.704	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	210	GLY	0	0.015	-0.007	50.298	0.001	0.001	0.000	0.000	0.000	0.000
201	A	211	VAL	0	-0.068	-0.010	51.312	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.018	0.016	50.648	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	213	ILE	0	-0.006	-0.004	53.196	0.001	0.001	0.000	0.000	0.000	0.000
204	A	214	GLY	0	0.035	0.005	53.977	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	215	ALA	0	-0.009	-0.019	53.094	0.001	0.001	0.000	0.000	0.000	0.000
206	A	216	THR	0	-0.027	-0.039	54.835	0.000	0.000	0.000	0.000	0.000	0.000
207	A	217	SER	0	-0.011	-0.016	57.532	0.001	0.001	0.000	0.000	0.000	0.000
208	A	218	ILE	0	-0.029	-0.004	60.008	0.000	0.000	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.039	-0.023	59.727	0.000	0.000	0.000	0.000	0.000	0.000
210	A	220	GLY	0	0.053	0.034	63.829	0.000	0.000	0.000	0.000	0.000	0.000
211	A	221	ASN	0	-0.055	-0.053	65.825	0.000	0.000	0.000	0.000	0.000	0.000
212	A	222	ASN	0	-0.029	-0.021	67.277	0.000	0.000	0.000	0.000	0.000	0.000
213	A	223	VAL	0	-0.050	-0.001	63.876	0.000	0.000	0.000	0.000	0.000	0.000
214	A	224	LYS	1	0.874	0.930	62.921	0.010	0.010	0.000	0.000	0.000	0.000
215	A	225	LEU	0	-0.014	-0.009	58.413	0.000	0.000	0.000	0.000	0.000	0.000
216	A	226	TYR	0	-0.049	-0.023	59.530	0.001	0.001	0.000	0.000	0.000	0.000
217	A	227	GLN	0	0.052	0.011	54.695	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.046	0.011	54.048	0.000	0.000	0.000	0.000	0.000	0.000
219	A	229	VAL	0	-0.077	-0.006	55.079	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	230	THR	0	0.014	0.016	54.865	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	231	LEU	0	0.000	0.016	56.642	0.001	0.001	0.000	0.000	0.000	0.000
222	A	232	GLY	0	0.049	0.004	56.124	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	233	ALA	0	0.025	-0.006	56.130	0.001	0.001	0.000	0.000	0.000	0.000
224	A	234	LYS	1	0.947	0.982	51.378	0.045	0.045	0.000	0.000	0.000	0.000
225	A	249	PRO	0	0.011	-0.014	61.197	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	250	ARG	1	0.905	0.951	55.629	0.038	0.038	0.000	0.000	0.000	0.000
227	A	251	HIS	0	-0.015	0.047	55.420	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	252	PRO	0	0.007	0.014	60.197	0.000	0.000	0.000	0.000	0.000	0.000
229	A	253	ILE	0	-0.007	0.007	62.910	0.000	0.000	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.023	-0.007	63.142	0.000	0.000	0.000	0.000	0.000	0.000
231	A	255	GLU	-1	-0.857	-0.927	66.566	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	256	ASP	-1	-0.791	-0.899	68.911	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.847	-0.926	70.082	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	258	VAL	0	-0.045	0.003	66.449	0.000	0.000	0.000	0.000	0.000	0.000
235	A	259	ILE	0	0.005	0.003	65.893	0.000	0.000	0.000	0.000	0.000	0.000
236	A	260	VAL	0	-0.016	-0.007	62.324	0.000	0.000	0.000	0.000	0.000	0.000
237	A	261	TYR	0	-0.005	-0.020	62.628	0.000	0.000	0.000	0.000	0.000	0.000
238	A	262	SER	0	0.027	-0.011	58.489	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	263	ASN	0	-0.060	-0.038	56.195	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	ALA	0	-0.028	0.027	58.186	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	265	THR	0	-0.011	-0.003	57.654	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	266	ILE	0	-0.001	0.008	59.759	0.000	0.000	0.000	0.000	0.000	0.000
243	A	267	LEU	0	-0.013	-0.010	58.798	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	268	GLY	0	0.024	0.011	60.688	0.001	0.001	0.000	0.000	0.000	0.000
245	A	269	ARG	1	0.892	0.952	62.382	0.024	0.024	0.000	0.000	0.000	0.000
246	A	270	VAL	0	-0.006	-0.004	65.018	0.001	0.001	0.000	0.000	0.000	0.000
247	A	271	THR	0	0.019	0.007	66.241	0.000	0.000	0.000	0.000	0.000	0.000
248	A	272	ILE	0	-0.052	-0.023	65.436	0.000	0.000	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.034	0.008	69.311	0.000	0.000	0.000	0.000	0.000	0.000
250	A	274	LYS	1	1.016	0.980	72.085	0.014	0.014	0.000	0.000	0.000	0.000
251	A	275	GLY	0	0.029	0.010	72.484	0.000	0.000	0.000	0.000	0.000	0.000
252	A	276	ALA	0	-0.072	-0.007	71.299	0.001	0.001	0.000	0.000	0.000	0.000
253	A	277	THR	0	-0.034	-0.025	69.205	0.000	0.000	0.000	0.000	0.000	0.000
254	A	278	VAL	0	0.010	-0.001	65.241	0.000	0.000	0.000	0.000	0.000	0.000
255	A	279	GLY	0	-0.002	-0.010	66.133	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	GLY	0	0.054	0.023	63.077	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	281	ASN	0	-0.061	-0.044	60.129	0.000	0.000	0.000	0.000	0.000	0.000
258	A	282	ILE	0	-0.014	0.005	61.807	0.000	0.000	0.000	0.000	0.000	0.000
259	A	283	TRP	0	0.037	0.021	57.225	0.000	0.000	0.000	0.000	0.000	0.000
260	A	284	VAL	0	-0.022	-0.025	62.723	0.001	0.001	0.000	0.000	0.000	0.000
261	A	285	THR	0	-0.001	-0.028	63.251	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	286	GLU	-1	-0.891	-0.921	65.604	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	287	ASN	0	0.007	-0.004	68.898	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	288	VAL	0	0.001	0.008	69.161	0.000	0.000	0.000	0.000	0.000	0.000
265	A	289	PRO	0	0.016	0.013	71.970	0.000	0.000	0.000	0.000	0.000	0.000
266	A	290	ALA	0	0.067	0.033	74.665	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	GLY	0	-0.021	0.003	75.177	0.000	0.000	0.000	0.000	0.000	0.000
268	A	292	SER	0	-0.110	-0.040	74.695	0.000	0.000	0.000	0.000	0.000	0.000
269	A	293	ARG	1	0.968	0.963	72.009	0.011	0.011	0.000	0.000	0.000	0.000
270	A	294	ILE	0	0.009	0.024	69.003	0.000	0.000	0.000	0.000	0.000	0.000
271	A	295	VAL	0	0.001	-0.015	69.085	0.000	0.000	0.000	0.000	0.000	0.000
272	A	296	GLN	0	0.016	0.014	63.429	0.000	0.000	0.000	0.000	0.000	0.000
273	A	297	ARG	1	0.956	0.981	68.383	0.015	0.015	0.000	0.000	0.000	0.000
274	A	298	LYS	1	0.963	0.974	69.468	0.010	0.010	0.000	0.000	0.000	0.000
275	A	299	ASN	0	0.022	0.013	66.572	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	LYS	1	0.992	1.005	69.664	0.011	0.011	0.000	0.000	0.000	0.000

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