FMO DATABASE

FMODB ID: L7N59

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	OptH
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	-3337768.060913
FMO2-HF: Nuclear repulsion	3233766.06785
FMO2-HF: Total energy	-104001.993063
FMO2-MP2: Total energy	-104309.933557

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.
-3.439	0.389	0.656	-1.944	-2.54	-0.005

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 : 0.016 / q_NPA : 0.000

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	-0.010	-0.002	2.813	-4.066	-0.238	0.656	-1.944	-2.540	-0.005
4	A	5	ASN	0	0.010	-0.016	5.628	0.209	0.209	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.059	0.016	6.395	0.056	0.056	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.024	0.024	5.154	0.113	0.113	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.057	0.013	8.186	0.058	0.058	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.027	0.009	10.468	0.154	0.154	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.012	-0.012	9.909	0.111	0.111	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.021	0.005	8.938	0.029	0.029	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.014	0.022	11.945	0.068	0.068	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.008	0.003	15.093	0.057	0.057	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.023	-0.020	13.833	0.052	0.052	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.918	-0.957	15.277	-0.200	-0.200	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.954	-0.977	17.692	-0.219	-0.219	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.060	-0.029	18.855	0.024	0.024	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.098	-0.037	18.863	0.029	0.029	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.877	-0.924	21.481	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.079	-0.053	24.431	0.011	0.011	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.033	-0.026	27.630	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.032	0.014	30.607	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.013	0.007	28.165	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	LYS	1	1.009	1.013	28.139	0.043	0.043	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.015	-0.016	32.618	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.093	-0.040	35.323	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.066	-0.025	32.741	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	HIS	0	0.014	0.016	37.151	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.023	-0.032	33.657	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.021	-0.004	35.034	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.958	0.986	35.432	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.858	-0.919	32.121	0.016	0.016	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.078	-0.049	33.599	0.002	0.002	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.857	-0.930	35.181	0.010	0.010	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.074	-0.021	35.387	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.038	0.004	32.312	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.014	-0.008	36.265	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.013	0.002	35.971	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.075	0.020	36.119	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.955	0.975	30.746	0.017	0.017	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.024	-0.020	37.376	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.049	0.024	39.867	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.031	0.018	40.312	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.940	0.965	37.771	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.014	0.004	43.259	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.019	0.007	45.616	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.868	-0.930	44.680	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.022	-0.011	46.127	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.018	0.009	49.249	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.832	0.915	47.559	0.018	0.018	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.002	-0.001	51.197	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.058	-0.011	52.452	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.013	-0.003	54.721	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.009	0.001	55.372	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.007	-0.003	56.601	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.015	-0.024	56.419	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.037	0.010	55.709	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.044	0.022	50.278	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.032	-0.028	51.114	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.013	-0.013	52.521	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.029	0.037	50.146	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.046	-0.012	52.215	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.042	0.013	55.646	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.041	0.003	58.649	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.053	0.013	60.497	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.032	-0.007	62.573	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.034	-0.022	57.776	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.028	0.027	58.308	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.052	0.004	58.591	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.003	0.012	56.908	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.047	0.018	52.329	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.033	0.000	54.128	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.000	0.001	55.435	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.053	0.026	50.167	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.016	0.001	50.524	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.001	-0.005	50.863	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.935	-0.957	49.682	0.016	0.016	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.024	-0.019	45.553	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.021	-0.010	46.822	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.004	0.001	48.082	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.021	0.030	46.289	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.031	-0.034	41.787	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.004	-0.013	44.009	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.000	-0.008	46.170	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.860	-0.922	39.996	0.015	0.015	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.045	0.016	39.089	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.021	0.021	42.908	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.029	-0.012	42.229	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.032	0.017	39.567	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.027	-0.015	41.307	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.054	-0.043	43.709	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	CYS	0	-0.028	0.001	40.635	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.062	-0.006	36.745	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.005	0.001	41.163	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.957	-0.987	49.402	0.007	0.007	0.000	0.000	0.000	0.000
95	A	105	ASN	0	-0.049	-0.031	49.401	0.001	0.001	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.968	-0.985	45.017	0.012	0.012	0.000	0.000	0.000	0.000
97	A	107	PRO	0	-0.003	-0.008	44.638	0.002	0.002	0.000	0.000	0.000	0.000
98	A	108	CYS	0	0.117	0.110	45.172	0.001	0.001	0.000	0.000	0.000	0.000
99	A	109	ARG	1	0.914	0.910	41.678	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.925	-0.960	47.127	0.013	0.013	0.000	0.000	0.000	0.000
101	A	111	THR	0	0.013	-0.016	50.044	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	112	ALA	0	-0.001	-0.001	47.317	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	113	SER	0	-0.023	-0.017	49.255	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.023	0.015	50.731	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	115	LEU	0	0.015	0.006	50.750	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	116	ALA	0	0.044	0.019	49.721	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.013	0.002	51.757	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.882	0.940	54.936	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	119	PHE	0	0.068	0.050	52.473	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	120	ILE	0	0.050	0.029	52.106	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	121	SER	0	-0.130	-0.072	55.835	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.930	0.956	57.868	0.002	0.002	0.000	0.000	0.000	0.000
113	A	123	LEU	0	0.015	0.018	54.503	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	PRO	0	-0.055	-0.028	58.525	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.859	-0.931	62.087	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	126	LEU	0	0.038	0.018	56.088	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.848	0.926	59.539	0.003	0.003	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.857	0.925	61.174	0.004	0.004	0.000	0.000	0.000	0.000
119	A	129	ILE	0	0.026	0.021	61.717	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	130	LEU	0	0.005	0.022	56.749	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.034	-0.005	60.977	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	132	THR	0	0.023	-0.007	63.711	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	133	ASP	-1	-0.726	-0.871	60.665	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.050	-0.030	60.028	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.959	-0.979	62.445	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	136	ALA	0	-0.006	-0.003	64.747	0.000	0.000	0.000	0.000	0.000	0.000
127	A	137	ALA	0	-0.071	-0.034	61.229	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	138	TYR	0	-0.003	-0.008	63.252	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	139	TYR	0	-0.017	-0.017	65.239	0.000	0.000	0.000	0.000	0.000	0.000
130	A	140	GLY	0	-0.042	-0.011	66.875	0.000	0.000	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.878	-0.946	61.782	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	142	PRO	0	-0.040	-0.021	65.215	0.000	0.000	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.042	-0.012	61.782	0.000	0.000	0.000	0.000	0.000	0.000
134	A	144	ALA	0	-0.006	0.018	62.112	0.000	0.000	0.000	0.000	0.000	0.000
135	A	145	THR	0	-0.001	-0.002	62.741	0.001	0.001	0.000	0.000	0.000	0.000
136	A	146	CYS	0	-0.063	-0.031	62.404	0.001	0.001	0.000	0.000	0.000	0.000
137	A	147	PHE	0	0.064	0.033	62.326	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	148	GLY	0	0.035	-0.009	60.237	0.000	0.000	0.000	0.000	0.000	0.000
139	A	149	GLU	-1	-0.912	-0.968	57.771	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	150	ILE	0	0.012	0.015	57.082	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	ILE	0	-0.022	-0.011	56.063	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	152	SER	0	-0.024	-0.017	54.283	0.000	0.000	0.000	0.000	0.000	0.000
143	A	153	CYS	0	-0.094	-0.046	52.154	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	154	TYR	0	0.048	0.040	52.518	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	155	PRO	0	0.018	0.007	50.658	0.001	0.001	0.000	0.000	0.000	0.000
146	A	156	ALA	0	0.064	0.026	52.172	0.000	0.000	0.000	0.000	0.000	0.000
147	A	157	ILE	0	0.058	0.034	54.931	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	ARG	1	0.926	0.987	48.122	0.025	0.025	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.047	0.027	50.922	0.001	0.001	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.011	0.003	51.915	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	SER	0	-0.023	-0.036	53.070	0.002	0.002	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.012	0.001	46.979	0.002	0.002	0.000	0.000	0.000	0.000
153	A	163	TYR	0	-0.020	-0.028	51.087	0.001	0.001	0.000	0.000	0.000	0.000
154	A	164	ARG	1	0.790	0.883	53.106	0.016	0.016	0.000	0.000	0.000	0.000
155	A	165	ILE	0	-0.043	-0.011	50.567	0.001	0.001	0.000	0.000	0.000	0.000
156	A	166	ALA	0	-0.003	-0.009	49.893	0.001	0.001	0.000	0.000	0.000	0.000
157	A	167	HIS	0	-0.038	-0.024	51.453	0.001	0.001	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.853	-0.933	54.751	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.004	-0.013	49.190	0.001	0.001	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.020	-0.007	51.559	0.000	0.000	0.000	0.000	0.000	0.000
161	A	171	ILE	0	-0.045	-0.008	53.207	0.001	0.001	0.000	0.000	0.000	0.000
162	A	172	LEU	0	-0.105	-0.054	54.254	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	GLY	0	-0.005	0.008	53.558	0.001	0.001	0.000	0.000	0.000	0.000
164	A	174	VAL	0	-0.038	-0.014	47.672	0.001	0.001	0.000	0.000	0.000	0.000
165	A	175	PRO	0	0.021	0.016	46.310	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	176	LEU	0	0.011	0.015	40.304	0.001	0.001	0.000	0.000	0.000	0.000
167	A	177	ILE	0	0.009	-0.025	42.684	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	178	PRO	0	0.009	0.006	45.228	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	179	ARG	1	0.891	0.943	44.909	0.033	0.033	0.000	0.000	0.000	0.000
170	A	180	PHE	0	0.010	0.002	37.718	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	181	ILE	0	0.007	0.008	43.482	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	182	THR	0	0.034	0.008	45.882	0.000	0.000	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.801	-0.900	42.790	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	184	MET	0	-0.075	-0.011	41.687	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	185	ALA	0	0.024	0.012	43.571	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	186	HIS	0	-0.031	0.007	45.034	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.067	-0.030	40.322	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	188	GLU	-1	-0.932	-0.972	42.941	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	189	THR	0	-0.077	-0.058	44.677	0.001	0.001	0.000	0.000	0.000	0.000
180	A	190	GLY	0	-0.004	0.002	46.863	0.000	0.000	0.000	0.000	0.000	0.000
181	A	191	ILE	0	-0.065	-0.026	47.962	0.000	0.000	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.888	-0.944	48.339	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	193	ILE	0	-0.008	-0.004	50.085	0.001	0.001	0.000	0.000	0.000	0.000
184	A	194	HIS	0	0.035	0.023	50.054	0.001	0.001	0.000	0.000	0.000	0.000
185	A	195	PRO	0	0.014	-0.003	49.592	0.001	0.001	0.000	0.000	0.000	0.000
186	A	196	GLY	0	0.000	-0.010	52.564	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	ALA	0	-0.023	0.008	55.215	0.001	0.001	0.000	0.000	0.000	0.000
188	A	198	GLN	0	0.007	0.022	57.406	0.001	0.001	0.000	0.000	0.000	0.000
189	A	199	ILE	0	-0.028	-0.016	57.704	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	200	GLY	0	0.033	0.032	61.719	0.001	0.001	0.000	0.000	0.000	0.000
191	A	201	HIS	0	0.028	0.007	63.739	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	202	HIS	0	0.005	0.003	65.626	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	203	PHE	0	0.013	0.015	58.050	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	204	THR	0	-0.002	-0.015	61.031	0.000	0.000	0.000	0.000	0.000	0.000
195	A	205	ILE	0	0.023	0.007	55.904	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	ASP	-1	-0.868	-0.939	58.289	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	207	HIS	1	0.852	0.929	55.467	0.028	0.028	0.000	0.000	0.000	0.000
198	A	208	GLY	0	0.022	-0.026	53.963	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	209	THR	0	0.015	0.016	48.820	0.000	0.000	0.000	0.000	0.000	0.000
200	A	210	GLY	0	0.008	-0.011	50.445	0.000	0.000	0.000	0.000	0.000	0.000
201	A	211	VAL	0	-0.061	-0.005	51.433	0.000	0.000	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.017	0.017	50.929	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	213	ILE	0	-0.009	-0.005	53.426	0.001	0.001	0.000	0.000	0.000	0.000
204	A	214	GLY	0	0.025	-0.008	54.133	0.000	0.000	0.000	0.000	0.000	0.000
205	A	215	ALA	0	-0.004	-0.026	53.108	0.001	0.001	0.000	0.000	0.000	0.000
206	A	216	THR	0	-0.031	-0.035	54.895	0.001	0.001	0.000	0.000	0.000	0.000
207	A	217	SER	0	-0.006	-0.006	57.750	0.000	0.000	0.000	0.000	0.000	0.000
208	A	218	ILE	0	-0.018	0.003	60.116	0.001	0.001	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.037	-0.023	59.982	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	220	GLY	0	0.047	0.029	64.021	0.001	0.001	0.000	0.000	0.000	0.000
211	A	221	ASN	0	-0.010	-0.024	66.067	0.000	0.000	0.000	0.000	0.000	0.000
212	A	222	ASN	0	-0.004	-0.004	67.556	0.000	0.000	0.000	0.000	0.000	0.000
213	A	223	VAL	0	-0.028	0.011	64.102	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	224	LYS	1	0.916	0.961	63.229	0.021	0.021	0.000	0.000	0.000	0.000
215	A	225	LEU	0	-0.013	-0.012	58.694	0.000	0.000	0.000	0.000	0.000	0.000
216	A	226	TYR	0	-0.015	-0.002	59.585	0.000	0.000	0.000	0.000	0.000	0.000
217	A	227	GLN	0	0.075	0.026	54.701	0.001	0.001	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.045	0.004	54.110	0.000	0.000	0.000	0.000	0.000	0.000
219	A	229	VAL	0	-0.073	0.000	55.128	0.000	0.000	0.000	0.000	0.000	0.000
220	A	230	THR	0	0.025	0.023	55.038	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	231	LEU	0	-0.016	0.007	56.840	0.001	0.001	0.000	0.000	0.000	0.000
222	A	232	GLY	0	0.044	-0.006	56.250	0.000	0.000	0.000	0.000	0.000	0.000
223	A	233	ALA	0	0.013	-0.021	56.214	0.002	0.002	0.000	0.000	0.000	0.000
224	A	234	LYS	1	0.972	1.004	51.172	0.040	0.040	0.000	0.000	0.000	0.000
225	A	249	PRO	0	0.036	-0.007	61.198	0.000	0.000	0.000	0.000	0.000	0.000
226	A	250	ARG	1	0.875	0.942	55.084	0.025	0.025	0.000	0.000	0.000	0.000
227	A	251	HIS	0	-0.014	0.052	55.295	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	252	PRO	0	-0.007	0.009	60.352	0.001	0.001	0.000	0.000	0.000	0.000
229	A	253	ILE	0	0.006	0.018	63.025	0.000	0.000	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.021	-0.012	63.481	0.000	0.000	0.000	0.000	0.000	0.000
231	A	255	GLU	-1	-0.846	-0.914	66.755	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	256	ASP	-1	-0.839	-0.923	69.145	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.882	-0.947	70.401	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	258	VAL	0	-0.050	-0.001	66.786	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	259	ILE	0	0.000	0.003	66.041	0.000	0.000	0.000	0.000	0.000	0.000
236	A	260	VAL	0	-0.012	-0.005	62.547	0.000	0.000	0.000	0.000	0.000	0.000
237	A	261	TYR	0	-0.027	-0.029	62.765	0.000	0.000	0.000	0.000	0.000	0.000
238	A	262	SER	0	-0.013	-0.030	58.674	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	263	ASN	0	0.008	-0.010	55.573	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	ALA	0	-0.031	0.026	58.156	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	265	THR	0	-0.018	-0.005	57.865	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	266	ILE	0	0.002	0.010	59.976	0.001	0.001	0.000	0.000	0.000	0.000
243	A	267	LEU	0	-0.014	-0.013	58.807	0.000	0.000	0.000	0.000	0.000	0.000
244	A	268	GLY	0	0.013	0.006	60.763	0.000	0.000	0.000	0.000	0.000	0.000
245	A	269	ARG	1	0.927	0.974	62.428	0.021	0.021	0.000	0.000	0.000	0.000
246	A	270	VAL	0	-0.004	-0.003	65.094	0.001	0.001	0.000	0.000	0.000	0.000
247	A	271	THR	0	0.023	0.008	66.351	0.000	0.000	0.000	0.000	0.000	0.000
248	A	272	ILE	0	-0.069	-0.033	65.429	0.000	0.000	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.037	0.003	69.497	0.001	0.001	0.000	0.000	0.000	0.000
250	A	274	LYS	1	1.002	0.973	72.314	0.013	0.013	0.000	0.000	0.000	0.000
251	A	275	GLY	0	0.035	0.009	72.757	0.000	0.000	0.000	0.000	0.000	0.000
252	A	276	ALA	0	-0.067	-0.007	71.500	0.000	0.000	0.000	0.000	0.000	0.000
253	A	277	THR	0	-0.045	-0.029	69.231	0.000	0.000	0.000	0.000	0.000	0.000
254	A	278	VAL	0	0.003	-0.005	65.377	0.000	0.000	0.000	0.000	0.000	0.000
255	A	279	GLY	0	-0.017	-0.017	66.217	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	GLY	0	0.057	0.023	63.029	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	ASN	0	-0.079	-0.050	59.843	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	282	ILE	0	-0.041	-0.009	61.671	0.000	0.000	0.000	0.000	0.000	0.000
259	A	283	TRP	0	0.040	0.020	57.656	0.000	0.000	0.000	0.000	0.000	0.000
260	A	284	VAL	0	-0.015	-0.022	62.900	0.001	0.001	0.000	0.000	0.000	0.000
261	A	285	THR	0	0.013	-0.011	63.282	0.000	0.000	0.000	0.000	0.000	0.000
262	A	286	GLU	-1	-0.921	-0.945	65.715	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	287	ASN	0	0.015	-0.002	69.038	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	288	VAL	0	-0.020	0.001	69.337	0.000	0.000	0.000	0.000	0.000	0.000
265	A	289	PRO	0	0.004	0.006	72.151	0.001	0.001	0.000	0.000	0.000	0.000
266	A	290	ALA	0	0.082	0.036	74.884	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	GLY	0	-0.026	0.001	75.441	0.000	0.000	0.000	0.000	0.000	0.000
268	A	292	SER	0	-0.105	-0.033	74.889	0.000	0.000	0.000	0.000	0.000	0.000
269	A	293	ARG	1	1.003	0.986	72.165	0.021	0.021	0.000	0.000	0.000	0.000
270	A	294	ILE	0	0.009	0.021	69.042	0.000	0.000	0.000	0.000	0.000	0.000
271	A	295	VAL	0	-0.007	-0.016	69.024	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	296	GLN	0	0.049	0.025	63.274	0.001	0.001	0.000	0.000	0.000	0.000
273	A	297	ARG	1	0.953	0.979	68.209	0.028	0.028	0.000	0.000	0.000	0.000
274	A	298	LYS	1	0.966	0.974	69.118	0.026	0.026	0.000	0.000	0.000	0.000
275	A	299	ASN	0	0.022	0.019	66.191	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	LYS	1	0.987	1.002	69.084	0.029	0.029	0.000	0.000	0.000	0.000

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