FMO DATABASE

FMODB ID: M9NKZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3345306.843331
FMO2-HF: Nuclear repulsion	3241303.214411
FMO2-HF: Total energy	-104003.628921
FMO2-MP2: Total energy	-104311.37557

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.
-2.08	0.79	1.297	-1.555	-2.612	-0.001

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 : -0.020 / q_NPA : -0.021

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	0.012	0.006	2.241	-2.976	-0.106	1.297	-1.555	-2.612	-0.001
4	A	5	ASN	0	0.002	-0.018	5.704	0.473	0.473	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.054	0.024	5.721	0.158	0.158	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.005	0.011	5.441	-0.287	-0.287	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.047	0.007	8.074	0.140	0.140	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.009	0.011	11.038	0.171	0.171	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.016	-0.011	9.430	0.112	0.112	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.012	0.003	10.147	0.060	0.060	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.035	-0.019	12.946	0.074	0.074	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.019	0.008	15.994	0.050	0.050	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.019	-0.015	14.616	0.043	0.043	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.907	-0.941	15.852	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.897	-0.936	18.464	-0.187	-0.187	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.066	-0.045	19.681	0.020	0.020	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.062	-0.032	19.470	0.021	0.021	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.956	-0.964	22.091	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.039	0.001	25.072	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.010	0.018	27.796	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.010	-0.010	30.725	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.016	-0.007	29.204	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.909	0.951	28.572	0.036	0.036	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.006	0.003	33.514	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.056	-0.039	36.309	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.063	-0.015	33.334	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.013	0.004	37.923	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.022	-0.019	34.039	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.008	-0.001	35.721	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.811	0.891	36.447	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.901	-0.952	32.371	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.032	-0.019	34.254	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.777	-0.855	35.431	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.037	-0.009	36.017	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.050	0.008	33.088	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.019	-0.012	36.921	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.016	0.014	35.671	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.089	0.037	35.972	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.941	0.962	30.022	0.042	0.042	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.039	-0.025	36.923	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.027	0.013	39.874	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.006	-0.032	40.244	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.917	0.970	37.672	0.015	0.015	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.013	0.013	43.227	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.020	0.012	45.440	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.739	-0.832	44.715	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.044	-0.013	45.687	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.013	0.005	48.900	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.758	0.840	46.548	0.025	0.025	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.002	-0.001	50.560	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.048	-0.015	52.276	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.010	0.004	54.216	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.015	0.001	54.543	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.024	0.020	55.758	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.018	-0.017	56.399	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.037	-0.014	54.774	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.034	0.027	49.180	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.001	-0.003	50.952	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.038	-0.021	52.548	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.034	0.038	49.603	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.076	-0.039	51.684	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.033	0.010	55.241	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.024	0.005	58.005	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.060	0.015	59.959	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.008	0.006	62.237	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.016	-0.016	57.208	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.008	0.019	58.050	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.049	0.002	58.209	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.002	0.009	56.949	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.043	0.026	53.152	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.029	-0.005	53.882	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.016	0.013	55.120	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.076	0.035	49.975	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.019	-0.010	49.901	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.006	-0.005	50.593	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.947	-0.965	49.897	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.032	-0.036	45.486	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.029	-0.014	46.714	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.011	0.005	48.041	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.024	0.032	46.148	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.024	-0.024	42.113	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.004	-0.001	44.017	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.003	-0.011	46.131	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.836	-0.885	40.017	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.007	-0.006	39.096	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.020	0.012	43.165	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.017	0.000	42.582	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.025	0.014	39.731	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.021	-0.014	41.448	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.040	-0.038	43.785	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	CYS	0	-0.066	-0.026	40.650	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.026	0.007	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.005	-0.004	41.293	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.942	-0.973	50.429	0.003	0.003	0.000	0.000	0.000	0.000
95	A	105	ASN	0	-0.086	-0.054	49.907	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.840	-0.931	45.592	0.004	0.004	0.000	0.000	0.000	0.000
97	A	107	PRO	0	-0.020	-0.029	44.971	0.001	0.001	0.000	0.000	0.000	0.000
98	A	108	CYS	0	0.051	0.082	45.679	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	ARG	1	0.880	0.882	41.794	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.934	-0.962	47.282	0.005	0.005	0.000	0.000	0.000	0.000
101	A	111	THR	0	0.041	0.006	50.337	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.012	0.007	47.426	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	113	SER	0	-0.033	-0.017	49.379	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.004	0.003	50.807	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	115	LEU	0	0.010	0.001	51.125	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	116	ALA	0	0.026	0.010	49.774	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.005	-0.006	51.824	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.901	0.957	55.118	0.003	0.003	0.000	0.000	0.000	0.000
109	A	119	PHE	0	0.083	0.054	51.972	0.000	0.000	0.000	0.000	0.000	0.000
110	A	120	ILE	0	0.010	0.006	52.174	0.000	0.000	0.000	0.000	0.000	0.000
111	A	121	SER	0	-0.107	-0.070	56.023	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.849	0.902	58.354	0.009	0.009	0.000	0.000	0.000	0.000
113	A	123	LEU	0	0.004	0.021	54.116	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	PRO	0	-0.057	-0.036	58.287	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.874	-0.924	61.715	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	126	LEU	0	0.037	0.008	55.828	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.838	0.909	59.096	0.008	0.008	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.843	0.920	60.696	0.008	0.008	0.000	0.000	0.000	0.000
119	A	129	ILE	0	0.028	0.015	61.054	0.000	0.000	0.000	0.000	0.000	0.000
120	A	130	LEU	0	0.014	0.026	56.215	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.030	-0.002	60.264	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	132	THR	0	0.021	0.005	62.964	0.000	0.000	0.000	0.000	0.000	0.000
123	A	133	ASP	-1	-0.736	-0.857	60.096	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.053	-0.029	59.207	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.894	-0.940	61.671	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.001	0.002	63.815	0.000	0.000	0.000	0.000	0.000	0.000
127	A	137	ALA	0	-0.062	-0.024	60.534	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	138	TYR	0	-0.012	-0.015	62.467	0.000	0.000	0.000	0.000	0.000	0.000
129	A	139	TYR	0	-0.042	-0.031	64.635	0.000	0.000	0.000	0.000	0.000	0.000
130	A	140	GLY	0	0.019	0.020	65.971	0.000	0.000	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.910	-0.959	60.851	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	142	PRO	0	-0.016	-0.015	64.414	0.000	0.000	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.060	-0.015	61.264	0.000	0.000	0.000	0.000	0.000	0.000
134	A	144	ALA	0	-0.006	0.010	61.400	0.000	0.000	0.000	0.000	0.000	0.000
135	A	145	THR	0	-0.010	-0.027	61.773	0.001	0.001	0.000	0.000	0.000	0.000
136	A	146	CYS	0	-0.090	-0.043	61.793	0.001	0.001	0.000	0.000	0.000	0.000
137	A	147	PHE	0	0.085	0.042	61.451	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	148	GLY	0	0.043	0.001	59.351	0.000	0.000	0.000	0.000	0.000	0.000
139	A	149	GLU	-1	-0.826	-0.873	57.446	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	150	ILE	0	0.045	0.022	56.350	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	ILE	0	-0.024	-0.012	55.703	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	152	SER	0	-0.033	-0.023	53.304	0.000	0.000	0.000	0.000	0.000	0.000
143	A	153	CYS	0	-0.093	-0.053	51.319	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	154	TYR	0	0.008	0.008	51.727	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	155	PRO	0	0.019	0.009	49.761	0.001	0.001	0.000	0.000	0.000	0.000
146	A	156	ALA	0	0.027	0.010	51.421	0.000	0.000	0.000	0.000	0.000	0.000
147	A	157	ILE	0	0.047	0.030	54.176	0.000	0.000	0.000	0.000	0.000	0.000
148	A	158	ARG	1	0.891	0.963	46.564	0.027	0.027	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.026	0.015	50.272	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.009	0.003	51.236	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	SER	0	-0.007	-0.022	52.230	0.002	0.002	0.000	0.000	0.000	0.000
152	A	162	ASN	0	-0.022	-0.031	46.382	0.002	0.002	0.000	0.000	0.000	0.000
153	A	163	TYR	0	-0.034	-0.030	50.484	0.001	0.001	0.000	0.000	0.000	0.000
154	A	164	ARG	1	0.790	0.843	52.764	0.018	0.018	0.000	0.000	0.000	0.000
155	A	165	ILE	0	-0.037	-0.016	50.140	0.001	0.001	0.000	0.000	0.000	0.000
156	A	166	ALA	0	-0.002	0.003	49.716	0.001	0.001	0.000	0.000	0.000	0.000
157	A	167	HIS	0	-0.023	-0.014	51.362	0.002	0.002	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.746	-0.863	54.870	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.006	-0.013	48.774	0.001	0.001	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.013	-0.004	51.708	0.000	0.000	0.000	0.000	0.000	0.000
161	A	171	ILE	0	-0.048	-0.013	53.661	0.001	0.001	0.000	0.000	0.000	0.000
162	A	172	LEU	0	-0.106	-0.045	54.363	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.007	0.012	54.050	0.001	0.001	0.000	0.000	0.000	0.000
164	A	174	VAL	0	-0.032	-0.017	48.113	0.000	0.000	0.000	0.000	0.000	0.000
165	A	175	PRO	0	0.025	0.026	46.645	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	176	LEU	0	0.014	0.010	40.735	0.000	0.000	0.000	0.000	0.000	0.000
167	A	177	ILE	0	-0.020	-0.028	42.859	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	178	PRO	0	0.024	0.009	45.465	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	179	ARG	1	0.770	0.856	44.805	0.036	0.036	0.000	0.000	0.000	0.000
170	A	180	PHE	0	0.011	0.002	37.414	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	181	ILE	0	0.015	0.014	43.243	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	182	THR	0	0.042	0.014	45.698	0.000	0.000	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.807	-0.885	42.207	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	184	MET	0	-0.058	-0.005	41.176	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	185	ALA	0	0.051	0.025	43.073	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	186	HIS	0	-0.069	-0.018	44.336	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.017	-0.013	40.056	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	188	GLU	-1	-0.883	-0.929	42.383	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	189	THR	0	-0.070	-0.051	44.187	0.001	0.001	0.000	0.000	0.000	0.000
180	A	190	GLY	0	0.018	0.014	45.809	0.000	0.000	0.000	0.000	0.000	0.000
181	A	191	ILE	0	-0.038	-0.013	46.916	0.001	0.001	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.817	-0.888	47.880	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	193	ILE	0	0.000	-0.006	49.491	0.001	0.001	0.000	0.000	0.000	0.000
184	A	194	HIS	0	0.041	0.018	50.033	0.001	0.001	0.000	0.000	0.000	0.000
185	A	195	PRO	0	0.022	0.006	49.864	0.001	0.001	0.000	0.000	0.000	0.000
186	A	196	GLY	0	-0.016	-0.002	52.891	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	ALA	0	-0.033	0.001	55.430	0.001	0.001	0.000	0.000	0.000	0.000
188	A	198	GLN	0	-0.030	-0.008	57.518	0.001	0.001	0.000	0.000	0.000	0.000
189	A	199	ILE	0	-0.004	-0.006	57.570	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	200	GLY	0	0.036	0.044	61.679	0.001	0.001	0.000	0.000	0.000	0.000
191	A	201	HIS	0	0.042	0.021	63.457	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	202	HIS	0	-0.054	-0.050	65.150	0.000	0.000	0.000	0.000	0.000	0.000
193	A	203	PHE	0	0.027	0.024	57.655	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	204	THR	0	-0.015	-0.025	60.094	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	205	ILE	0	0.005	0.006	55.205	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	ASP	-1	-0.775	-0.869	57.517	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	207	HIS	1	0.893	0.938	54.666	0.026	0.026	0.000	0.000	0.000	0.000
198	A	208	GLY	0	0.023	-0.002	53.354	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	209	THR	0	0.007	-0.004	48.073	0.000	0.000	0.000	0.000	0.000	0.000
200	A	210	GLY	0	0.004	-0.014	49.698	0.000	0.000	0.000	0.000	0.000	0.000
201	A	211	VAL	0	-0.069	-0.009	50.641	0.000	0.000	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.008	0.008	49.959	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	213	ILE	0	0.006	0.007	52.551	0.001	0.001	0.000	0.000	0.000	0.000
204	A	214	GLY	0	0.031	0.010	53.496	0.000	0.000	0.000	0.000	0.000	0.000
205	A	215	ALA	0	0.002	-0.013	52.993	0.001	0.001	0.000	0.000	0.000	0.000
206	A	216	THR	0	-0.030	-0.029	54.789	0.001	0.001	0.000	0.000	0.000	0.000
207	A	217	SER	0	-0.012	-0.018	57.357	0.000	0.000	0.000	0.000	0.000	0.000
208	A	218	ILE	0	-0.036	-0.011	59.902	0.001	0.001	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.034	-0.014	59.638	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	220	GLY	0	0.063	0.035	63.853	0.001	0.001	0.000	0.000	0.000	0.000
211	A	221	ASN	0	-0.042	-0.048	65.653	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	222	ASN	0	-0.046	-0.039	67.242	0.000	0.000	0.000	0.000	0.000	0.000
213	A	223	VAL	0	-0.061	0.000	63.387	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	224	LYS	1	0.824	0.906	62.346	0.021	0.021	0.000	0.000	0.000	0.000
215	A	225	LEU	0	-0.003	0.000	57.844	0.000	0.000	0.000	0.000	0.000	0.000
216	A	226	TYR	0	-0.037	-0.026	58.931	0.000	0.000	0.000	0.000	0.000	0.000
217	A	227	GLN	0	0.041	0.007	53.934	0.000	0.000	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.019	0.000	53.222	0.000	0.000	0.000	0.000	0.000	0.000
219	A	229	VAL	0	-0.083	-0.017	54.264	0.000	0.000	0.000	0.000	0.000	0.000
220	A	230	THR	0	0.010	0.012	54.155	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	231	LEU	0	0.003	0.004	55.992	0.001	0.001	0.000	0.000	0.000	0.000
222	A	232	GLY	0	0.051	0.012	55.728	0.000	0.000	0.000	0.000	0.000	0.000
223	A	233	ALA	0	0.022	-0.005	55.725	0.002	0.002	0.000	0.000	0.000	0.000
224	A	234	LYS	1	0.947	0.979	51.218	0.037	0.037	0.000	0.000	0.000	0.000
225	A	249	PRO	0	0.045	0.001	60.923	0.000	0.000	0.000	0.000	0.000	0.000
226	A	250	ARG	1	0.839	0.915	56.381	0.024	0.024	0.000	0.000	0.000	0.000
227	A	251	HIS	0	0.024	0.054	55.051	0.000	0.000	0.000	0.000	0.000	0.000
228	A	252	PRO	0	0.000	0.014	59.803	0.001	0.001	0.000	0.000	0.000	0.000
229	A	253	ILE	0	0.004	0.006	62.648	0.000	0.000	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.017	-0.002	62.917	0.000	0.000	0.000	0.000	0.000	0.000
231	A	255	GLU	-1	-0.849	-0.932	66.354	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	256	ASP	-1	-0.774	-0.881	68.465	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.857	-0.935	69.651	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	258	VAL	0	-0.074	-0.014	66.340	0.000	0.000	0.000	0.000	0.000	0.000
235	A	259	ILE	0	0.004	0.004	65.448	0.000	0.000	0.000	0.000	0.000	0.000
236	A	260	VAL	0	-0.020	-0.016	61.630	0.000	0.000	0.000	0.000	0.000	0.000
237	A	261	TYR	0	0.019	-0.001	61.985	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	262	SER	0	0.027	0.000	57.392	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	263	ASN	0	-0.067	-0.042	55.745	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	ALA	0	-0.028	0.021	57.338	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	265	THR	0	-0.016	-0.001	57.050	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	266	ILE	0	0.006	0.004	59.036	0.001	0.001	0.000	0.000	0.000	0.000
243	A	267	LEU	0	-0.023	-0.013	58.113	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	268	GLY	0	0.018	0.013	60.142	0.001	0.001	0.000	0.000	0.000	0.000
245	A	269	ARG	1	0.879	0.926	61.797	0.020	0.020	0.000	0.000	0.000	0.000
246	A	270	VAL	0	-0.010	0.006	64.568	0.000	0.000	0.000	0.000	0.000	0.000
247	A	271	THR	0	0.001	0.000	66.004	0.000	0.000	0.000	0.000	0.000	0.000
248	A	272	ILE	0	-0.035	-0.018	65.337	0.000	0.000	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.041	0.025	69.270	0.000	0.000	0.000	0.000	0.000	0.000
250	A	274	LYS	1	1.011	0.975	71.846	0.013	0.013	0.000	0.000	0.000	0.000
251	A	275	GLY	0	0.032	0.012	72.022	0.000	0.000	0.000	0.000	0.000	0.000
252	A	276	ALA	0	-0.062	0.001	70.979	0.000	0.000	0.000	0.000	0.000	0.000
253	A	277	THR	0	-0.044	-0.031	68.353	0.000	0.000	0.000	0.000	0.000	0.000
254	A	278	VAL	0	0.024	0.013	64.405	0.000	0.000	0.000	0.000	0.000	0.000
255	A	279	GLY	0	0.022	0.000	65.523	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	GLY	0	0.047	0.021	62.243	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	ASN	0	-0.054	-0.035	59.395	0.000	0.000	0.000	0.000	0.000	0.000
258	A	282	ILE	0	-0.023	0.003	61.002	0.000	0.000	0.000	0.000	0.000	0.000
259	A	283	TRP	0	0.046	0.024	56.779	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	284	VAL	0	-0.027	-0.022	62.209	0.001	0.001	0.000	0.000	0.000	0.000
261	A	285	THR	0	0.014	-0.032	62.895	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	286	GLU	-1	-0.883	-0.905	65.127	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	287	ASN	0	0.021	0.010	68.574	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	288	VAL	0	0.002	0.011	68.757	0.000	0.000	0.000	0.000	0.000	0.000
265	A	289	PRO	0	0.019	0.010	71.573	0.000	0.000	0.000	0.000	0.000	0.000
266	A	290	ALA	0	0.062	0.034	74.355	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	GLY	0	-0.024	0.003	74.882	0.000	0.000	0.000	0.000	0.000	0.000
268	A	292	SER	0	-0.110	-0.050	74.170	0.000	0.000	0.000	0.000	0.000	0.000
269	A	293	ARG	1	0.942	0.949	71.167	0.019	0.019	0.000	0.000	0.000	0.000
270	A	294	ILE	0	0.009	0.023	68.184	0.000	0.000	0.000	0.000	0.000	0.000
271	A	295	VAL	0	0.008	-0.008	68.013	0.000	0.000	0.000	0.000	0.000	0.000
272	A	296	GLN	0	0.022	0.017	62.358	0.000	0.000	0.000	0.000	0.000	0.000
273	A	297	ARG	1	0.963	0.981	67.281	0.025	0.025	0.000	0.000	0.000	0.000
274	A	298	LYS	1	0.960	0.973	68.576	0.023	0.023	0.000	0.000	0.000	0.000
275	A	299	ASN	0	0.018	0.012	65.320	0.000	0.000	0.000	0.000	0.000	0.000
276	A	300	LYS	1	0.981	0.995	68.633	0.025	0.025	0.000	0.000	0.000	0.000

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