FMO DATABASE

FMODB ID: 6Y4VZ

Calculation Name: 3D8H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D8H

Chain ID: A

ChEMBL ID:

UniProt ID: Q5CXZ9

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:

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2956180.757058
FMO2-HF: Nuclear repulsion	2864588.686554
FMO2-HF: Total energy	-91592.070504
FMO2-MP2: Total energy	-91858.948374

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:20:THR)

Summations of interaction energy for fragment #1(A:20: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.
-22.366	-13.48	5.448	-6.155	-8.175	-0.051

Interaction energy analysis for fragmet #1(A:20:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.015

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	22	LYS	1	0.946	0.961	3.831	-1.452	0.363	-0.020	-1.010	-0.784	0.005
4	A	23	LEU	0	-0.011	0.012	6.775	-0.682	-0.682	0.000	0.000	0.000	0.000
5	A	24	THR	0	0.010	0.012	9.849	0.145	0.145	0.000	0.000	0.000	0.000
6	A	25	LEU	0	0.003	-0.001	13.101	-0.164	-0.164	0.000	0.000	0.000	0.000
7	A	26	ILE	0	0.024	0.016	15.946	0.035	0.035	0.000	0.000	0.000	0.000
8	A	27	ARG	1	0.912	0.965	19.545	-0.294	-0.294	0.000	0.000	0.000	0.000
9	A	28	HIS	0	0.024	0.004	22.773	0.004	0.004	0.000	0.000	0.000	0.000
10	A	29	GLY	0	0.074	0.030	26.130	0.007	0.007	0.000	0.000	0.000	0.000
11	A	30	GLU	-1	-0.862	-0.881	28.707	0.142	0.142	0.000	0.000	0.000	0.000
12	A	31	SER	0	0.010	-0.003	32.041	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.828	-0.950	34.116	0.093	0.093	0.000	0.000	0.000	0.000
14	A	33	TRP	0	0.057	0.020	36.719	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	34	ASN	0	-0.063	-0.022	32.348	0.008	0.008	0.000	0.000	0.000	0.000
16	A	35	LYS	1	0.953	1.001	35.890	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	36	GLU	-1	-0.940	-0.972	38.816	0.084	0.084	0.000	0.000	0.000	0.000
18	A	37	ASN	0	-0.037	-0.012	38.552	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	38	ARG	1	0.908	0.971	38.808	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	39	PHE	0	-0.037	-0.013	35.599	0.010	0.010	0.000	0.000	0.000	0.000
21	A	40	THR	0	0.013	0.006	33.542	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	41	GLY	0	-0.027	0.014	32.167	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	42	TRP	0	0.015	-0.011	29.959	0.005	0.005	0.000	0.000	0.000	0.000
24	A	43	THR	0	-0.005	-0.004	33.594	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	44	ASP	-1	-0.805	-0.904	34.061	0.090	0.090	0.000	0.000	0.000	0.000
26	A	45	VAL	0	-0.064	-0.020	34.531	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.014	-0.025	34.557	0.006	0.006	0.000	0.000	0.000	0.000
28	A	47	LEU	0	-0.023	-0.013	29.782	0.001	0.001	0.000	0.000	0.000	0.000
29	A	48	SER	0	-0.068	-0.066	33.913	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	49	GLU	-1	-0.883	-0.959	34.980	0.122	0.122	0.000	0.000	0.000	0.000
31	A	50	GLN	0	0.013	0.016	32.599	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.025	0.018	31.267	0.015	0.015	0.000	0.000	0.000	0.000
33	A	52	VAL	0	-0.030	-0.022	30.321	0.015	0.015	0.000	0.000	0.000	0.000
34	A	53	SER	0	-0.038	-0.024	30.950	0.012	0.012	0.000	0.000	0.000	0.000
35	A	54	GLU	-1	-0.799	-0.910	28.116	0.241	0.241	0.000	0.000	0.000	0.000
36	A	55	ALA	0	-0.013	-0.006	26.363	0.027	0.027	0.000	0.000	0.000	0.000
37	A	56	ILE	0	-0.037	-0.015	26.374	0.018	0.018	0.000	0.000	0.000	0.000
38	A	57	GLU	-1	-0.865	-0.940	27.444	0.274	0.274	0.000	0.000	0.000	0.000
39	A	58	ALA	0	-0.020	-0.003	22.596	0.030	0.030	0.000	0.000	0.000	0.000
40	A	59	GLY	0	0.001	-0.015	22.464	0.040	0.040	0.000	0.000	0.000	0.000
41	A	60	ARG	1	0.893	0.953	23.183	-0.211	-0.211	0.000	0.000	0.000	0.000
42	A	61	MET	0	0.011	0.027	20.411	0.038	0.038	0.000	0.000	0.000	0.000
43	A	62	LEU	0	-0.041	-0.040	17.222	0.060	0.060	0.000	0.000	0.000	0.000
44	A	63	LEU	0	-0.012	-0.005	19.266	0.040	0.040	0.000	0.000	0.000	0.000
45	A	64	GLU	-1	-0.965	-0.973	21.249	0.435	0.435	0.000	0.000	0.000	0.000
46	A	65	LYS	1	0.866	0.935	16.751	-0.644	-0.644	0.000	0.000	0.000	0.000
47	A	66	GLY	0	-0.001	0.010	16.479	0.102	0.102	0.000	0.000	0.000	0.000
48	A	67	PHE	0	-0.050	-0.022	12.765	0.074	0.074	0.000	0.000	0.000	0.000
49	A	68	LYS	1	0.969	0.977	15.472	-0.340	-0.340	0.000	0.000	0.000	0.000
50	A	69	PHE	0	-0.033	-0.012	14.158	0.032	0.032	0.000	0.000	0.000	0.000
51	A	70	ASP	-1	-0.773	-0.884	14.250	0.113	0.113	0.000	0.000	0.000	0.000
52	A	71	VAL	0	-0.043	-0.035	15.817	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.013	-0.003	17.224	0.064	0.064	0.000	0.000	0.000	0.000
54	A	73	TYR	0	-0.024	-0.032	16.080	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	74	THR	0	-0.010	-0.040	20.148	0.041	0.041	0.000	0.000	0.000	0.000
56	A	75	SER	0	-0.037	-0.030	22.996	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	76	VAL	0	-0.019	-0.025	25.889	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	77	LEU	0	-0.021	0.000	28.905	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	78	LYS	1	0.978	0.980	29.637	-0.066	-0.066	0.000	0.000	0.000	0.000
60	A	79	ARG	1	0.836	0.934	29.529	-0.115	-0.115	0.000	0.000	0.000	0.000
61	A	80	ALA	0	-0.001	0.012	25.328	0.017	0.017	0.000	0.000	0.000	0.000
62	A	81	ILE	0	0.037	0.025	26.266	0.016	0.016	0.000	0.000	0.000	0.000
63	A	82	MET	0	0.016	0.007	28.038	0.008	0.008	0.000	0.000	0.000	0.000
64	A	83	THR	0	0.019	-0.005	24.671	0.010	0.010	0.000	0.000	0.000	0.000
65	A	84	THR	0	0.014	0.009	23.159	0.030	0.030	0.000	0.000	0.000	0.000
66	A	85	TRP	0	-0.008	-0.011	25.051	0.008	0.008	0.000	0.000	0.000	0.000
67	A	86	THR	0	-0.056	-0.029	27.892	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	87	VAL	0	0.020	0.006	21.628	0.006	0.006	0.000	0.000	0.000	0.000
69	A	88	LEU	0	0.001	-0.005	21.465	0.017	0.017	0.000	0.000	0.000	0.000
70	A	89	LYS	1	0.945	0.965	24.699	-0.164	-0.164	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.930	-0.956	26.050	0.215	0.215	0.000	0.000	0.000	0.000
72	A	91	LEU	0	-0.023	-0.007	20.128	0.010	0.010	0.000	0.000	0.000	0.000
73	A	92	GLY	0	-0.027	0.006	23.629	0.002	0.002	0.000	0.000	0.000	0.000
74	A	93	ASN	0	-0.088	-0.055	19.737	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	94	ILE	0	0.032	0.015	23.909	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	95	ASN	0	-0.032	-0.017	24.983	0.005	0.005	0.000	0.000	0.000	0.000
77	A	96	CYS	0	-0.039	0.015	20.224	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	97	PRO	0	-0.003	0.005	20.913	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	98	ILE	0	0.003	0.000	21.704	0.024	0.024	0.000	0.000	0.000	0.000
80	A	99	ILE	0	-0.020	0.000	20.399	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	100	ASN	0	0.026	0.005	23.303	0.027	0.027	0.000	0.000	0.000	0.000
82	A	101	HIS	0	0.005	-0.006	23.997	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	102	TRP	0	0.093	0.037	25.744	0.018	0.018	0.000	0.000	0.000	0.000
84	A	103	ARG	1	0.891	0.966	23.456	0.059	0.059	0.000	0.000	0.000	0.000
85	A	104	LEU	0	0.041	0.026	19.526	0.012	0.012	0.000	0.000	0.000	0.000
86	A	105	ASN	0	0.044	0.029	23.619	0.033	0.033	0.000	0.000	0.000	0.000
87	A	106	GLU	-1	-0.809	-0.903	26.318	0.159	0.159	0.000	0.000	0.000	0.000
88	A	107	ARG	1	0.872	0.947	27.780	-0.110	-0.110	0.000	0.000	0.000	0.000
89	A	108	HIS	0	0.028	0.013	29.147	0.007	0.007	0.000	0.000	0.000	0.000
90	A	109	TYR	0	0.024	-0.022	30.887	0.003	0.003	0.000	0.000	0.000	0.000
91	A	110	GLY	0	0.063	0.033	35.385	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	111	ALA	0	-0.036	-0.022	38.385	0.003	0.003	0.000	0.000	0.000	0.000
93	A	112	LEU	0	-0.007	0.001	37.232	0.001	0.001	0.000	0.000	0.000	0.000
94	A	113	GLN	0	0.027	0.014	35.786	0.007	0.007	0.000	0.000	0.000	0.000
95	A	114	GLY	0	0.038	0.012	39.351	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	115	LEU	0	-0.072	-0.015	41.315	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	116	ASN	0	0.061	0.022	41.369	0.010	0.010	0.000	0.000	0.000	0.000
98	A	117	LYS	1	0.971	0.981	40.498	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	118	SER	0	-0.050	-0.035	42.247	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	119	GLU	-1	-0.799	-0.912	45.553	0.058	0.058	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.052	-0.035	41.386	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	121	ALA	0	0.006	-0.001	44.656	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	122	SER	0	-0.046	0.005	46.337	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	123	LYS	1	0.940	0.969	47.287	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	124	PHE	0	0.012	0.002	44.650	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.040	0.023	46.212	0.001	0.001	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.900	-0.968	44.313	0.070	0.070	0.000	0.000	0.000	0.000
108	A	127	ASP	-1	-0.914	-0.952	42.824	0.067	0.067	0.000	0.000	0.000	0.000
109	A	128	GLN	0	-0.029	-0.034	41.265	0.002	0.002	0.000	0.000	0.000	0.000
110	A	129	VAL	0	0.039	0.028	39.647	0.001	0.001	0.000	0.000	0.000	0.000
111	A	130	LYS	1	0.913	0.947	37.481	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	131	ILE	0	0.022	0.015	36.552	0.007	0.007	0.000	0.000	0.000	0.000
113	A	132	TRP	0	0.060	0.051	35.500	0.005	0.005	0.000	0.000	0.000	0.000
114	A	133	ARG	1	0.896	0.955	32.982	-0.123	-0.123	0.000	0.000	0.000	0.000
115	A	134	ARG	1	0.912	0.950	31.772	-0.114	-0.114	0.000	0.000	0.000	0.000
116	A	135	SER	0	0.006	0.012	31.838	0.002	0.002	0.000	0.000	0.000	0.000
117	A	136	PHE	0	0.051	0.011	24.413	0.005	0.005	0.000	0.000	0.000	0.000
118	A	137	ASP	-1	-0.902	-0.972	29.694	0.033	0.033	0.000	0.000	0.000	0.000
119	A	138	VAL	0	0.008	0.020	32.205	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	139	PRO	0	-0.020	0.000	34.897	0.009	0.009	0.000	0.000	0.000	0.000
121	A	140	PRO	0	-0.021	-0.007	35.349	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	141	PRO	0	0.007	0.012	38.620	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	142	VAL	0	0.025	0.009	40.145	0.003	0.003	0.000	0.000	0.000	0.000
124	A	143	LEU	0	-0.043	-0.006	39.696	0.001	0.001	0.000	0.000	0.000	0.000
125	A	144	GLU	-1	-0.922	-0.963	43.039	0.008	0.008	0.000	0.000	0.000	0.000
126	A	145	LYS	1	0.948	0.952	42.564	0.011	0.011	0.000	0.000	0.000	0.000
127	A	146	SER	0	0.000	0.005	45.246	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	ASP	-1	-0.799	-0.903	44.757	0.034	0.034	0.000	0.000	0.000	0.000
129	A	148	PRO	0	0.029	-0.005	44.766	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	ARG	1	0.764	0.884	41.144	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	150	TRP	0	-0.020	0.006	38.907	0.002	0.002	0.000	0.000	0.000	0.000
132	A	151	PRO	0	0.074	0.025	36.130	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	152	GLY	0	-0.043	-0.021	38.308	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	153	ASN	0	-0.043	-0.003	40.276	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	154	GLU	-1	-0.928	-0.958	37.452	0.045	0.045	0.000	0.000	0.000	0.000
136	A	155	LEU	0	-0.011	-0.024	39.448	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	156	ILE	0	-0.004	0.000	33.739	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	157	TYR	0	0.004	-0.003	31.872	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	158	LYS	1	0.965	0.983	35.812	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	159	GLY	0	-0.008	-0.002	36.517	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	160	ILE	0	-0.013	0.003	31.022	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	161	CYS	0	-0.019	-0.007	32.825	0.002	0.002	0.000	0.000	0.000	0.000
143	A	162	PRO	0	0.069	0.019	34.507	0.004	0.004	0.000	0.000	0.000	0.000
144	A	163	SER	0	-0.025	-0.016	34.066	0.005	0.005	0.000	0.000	0.000	0.000
145	A	164	CYS	0	-0.045	-0.016	31.091	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	165	LEU	0	-0.027	-0.005	32.470	0.008	0.008	0.000	0.000	0.000	0.000
147	A	166	PRO	0	0.040	0.036	32.404	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	167	THR	0	-0.018	-0.005	35.269	0.003	0.003	0.000	0.000	0.000	0.000
149	A	168	THR	0	-0.015	-0.050	36.414	0.008	0.008	0.000	0.000	0.000	0.000
150	A	169	GLU	-1	-0.735	-0.857	29.855	0.042	0.042	0.000	0.000	0.000	0.000
151	A	170	CYS	0	-0.093	-0.012	31.701	0.008	0.008	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.022	-0.027	24.227	0.000	0.000	0.000	0.000	0.000	0.000
153	A	172	LYS	1	0.936	0.965	26.352	0.012	0.012	0.000	0.000	0.000	0.000
154	A	173	ASP	-1	-0.766	-0.896	26.703	0.008	0.008	0.000	0.000	0.000	0.000
155	A	174	THR	0	-0.059	-0.031	24.560	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	175	VAL	0	0.014	-0.006	20.924	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	GLU	-1	-0.897	-0.941	22.090	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	177	ARG	1	0.665	0.838	24.202	-0.081	-0.081	0.000	0.000	0.000	0.000
159	A	178	VAL	0	-0.001	-0.008	19.203	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	179	LYS	1	0.952	0.978	18.068	0.150	0.150	0.000	0.000	0.000	0.000
161	A	180	PRO	0	0.060	0.037	18.054	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	181	TYR	0	-0.014	-0.010	19.352	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	182	PHE	0	0.015	-0.010	10.270	0.001	0.001	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.908	-0.962	14.684	-0.284	-0.284	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.857	-0.932	15.179	-0.350	-0.350	0.000	0.000	0.000	0.000
166	A	185	VAL	0	-0.083	-0.034	17.302	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	186	ILE	0	-0.048	-0.027	13.086	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	187	ALA	0	0.019	0.011	11.170	0.009	0.009	0.000	0.000	0.000	0.000
169	A	188	PRO	0	0.036	0.016	10.896	-0.146	-0.146	0.000	0.000	0.000	0.000
170	A	189	SER	0	-0.021	0.015	12.325	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	190	ILE	0	0.012	0.017	7.396	0.013	0.013	0.000	0.000	0.000	0.000
172	A	191	MET	0	-0.004	0.005	7.473	-0.168	-0.168	0.000	0.000	0.000	0.000
173	A	192	SER	0	-0.125	-0.070	8.467	-0.160	-0.160	0.000	0.000	0.000	0.000
174	A	193	GLY	0	0.020	0.009	8.303	0.020	0.020	0.000	0.000	0.000	0.000
175	A	194	LYS	1	0.883	0.958	9.335	0.424	0.424	0.000	0.000	0.000	0.000
176	A	195	SER	0	-0.033	-0.024	10.668	0.137	0.137	0.000	0.000	0.000	0.000
177	A	196	VAL	0	0.007	-0.006	11.750	-0.084	-0.084	0.000	0.000	0.000	0.000
178	A	197	LEU	0	-0.021	-0.002	13.264	0.150	0.150	0.000	0.000	0.000	0.000
179	A	198	VAL	0	-0.013	-0.010	14.980	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	199	SER	0	-0.016	-0.005	17.512	0.049	0.049	0.000	0.000	0.000	0.000
181	A	200	ALA	0	0.033	0.023	20.952	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	201	HIS	0	0.002	0.011	22.779	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	202	GLY	0	0.010	0.006	22.927	0.015	0.015	0.000	0.000	0.000	0.000
184	A	203	ASN	0	-0.046	-0.037	23.007	0.016	0.016	0.000	0.000	0.000	0.000
185	A	204	SER	0	0.015	-0.013	21.973	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	205	LEU	0	0.006	0.007	17.847	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	206	ARG	1	0.902	0.957	18.186	-0.170	-0.170	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.013	0.012	19.495	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.020	0.002	15.225	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.002	0.013	14.449	0.010	0.010	0.000	0.000	0.000	0.000
191	A	210	TYR	0	0.030	0.003	15.474	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	211	LEU	0	-0.032	-0.006	15.836	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	212	LEU	0	-0.007	-0.011	10.514	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	213	GLU	-1	-0.807	-0.894	11.388	0.639	0.639	0.000	0.000	0.000	0.000
195	A	214	GLY	0	-0.085	-0.020	13.419	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	215	MET	0	-0.052	0.001	16.113	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	216	THR	0	0.054	0.022	19.024	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	217	PRO	0	-0.015	-0.039	22.756	0.022	0.022	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.949	-0.978	25.323	0.121	0.121	0.000	0.000	0.000	0.000
200	A	219	GLN	0	0.121	0.066	19.253	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	220	ILE	0	0.004	-0.001	19.708	0.030	0.030	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.117	-0.063	22.597	0.012	0.012	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.928	-0.943	24.237	0.197	0.197	0.000	0.000	0.000	0.000
204	A	223	VAL	0	-0.060	-0.010	19.682	0.029	0.029	0.000	0.000	0.000	0.000
205	A	224	ASN	0	-0.042	-0.034	22.813	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.017	0.000	19.467	0.026	0.026	0.000	0.000	0.000	0.000
207	A	226	PRO	0	0.023	0.017	21.182	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	227	THR	0	-0.037	-0.030	23.066	0.023	0.023	0.000	0.000	0.000	0.000
209	A	228	ALA	0	0.008	0.011	23.844	0.008	0.008	0.000	0.000	0.000	0.000
210	A	229	CYS	0	-0.014	0.004	21.345	0.027	0.027	0.000	0.000	0.000	0.000
211	A	230	PRO	0	-0.006	-0.001	17.531	0.013	0.013	0.000	0.000	0.000	0.000
212	A	231	LEU	0	-0.006	0.002	13.914	0.028	0.028	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.014	-0.006	9.566	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	233	LEU	0	-0.011	-0.020	9.081	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	234	GLU	-1	-0.879	-0.948	4.450	4.442	4.590	-0.001	-0.010	-0.137	0.000
216	A	235	LEU	0	-0.051	-0.034	3.721	-1.609	-1.276	0.000	-0.089	-0.243	0.000
217	A	236	ASP	-1	-0.870	-0.938	2.198	0.474	1.348	3.507	-1.800	-2.580	-0.022
218	A	237	ASP	-1	-0.843	-0.928	2.628	-24.106	-18.578	1.944	-3.310	-4.162	-0.034
219	A	238	TYR	0	-0.067	-0.047	3.239	2.148	2.245	0.019	0.068	-0.183	0.000
220	A	239	LEU	0	-0.053	-0.022	5.112	0.651	0.651	0.000	0.000	0.000	0.000
221	A	240	LYS	1	0.892	0.945	6.537	0.243	0.243	0.000	0.000	0.000	0.000
222	A	241	VAL	0	0.006	-0.002	6.690	0.388	0.388	0.000	0.000	0.000	0.000
223	A	242	THR	0	0.017	0.024	4.322	-0.254	-0.163	-0.001	-0.004	-0.086	0.000
224	A	243	LYS	1	0.907	0.955	7.165	-2.327	-2.327	0.000	0.000	0.000	0.000
225	A	244	LYS	1	0.844	0.905	8.665	-0.418	-0.418	0.000	0.000	0.000	0.000
226	A	245	TYR	0	-0.050	-0.020	9.255	-0.353	-0.353	0.000	0.000	0.000	0.000
227	A	246	TYR	0	0.039	0.006	14.112	0.022	0.022	0.000	0.000	0.000	0.000
228	A	247	LEU	0	-0.045	-0.009	15.240	0.029	0.029	0.000	0.000	0.000	0.000
229	A	248	ILE	0	0.020	0.008	18.334	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:THR)