FMO DATABASE

FMODB ID: YYG62

Calculation Name: 3MSQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MSQ

Chain ID: A

ChEMBL ID:

UniProt ID: B2J5W7

Base Structure: X-ray

Registration Date: 2023-06-19

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2617453.111055
FMO2-HF: Nuclear repulsion	2531800.119937
FMO2-HF: Total energy	-85652.991118
FMO2-MP2: Total energy	-85904.038703

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:6:THR)

Summations of interaction energy for fragment #1(A:6: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.
0.145	1.591	-0.01	-0.7	-0.736	0.001

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.007

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	8	ASN	0	-0.017	-0.009	3.928	0.948	2.394	-0.010	-0.700	-0.736	0.001
4	A	9	ASN	0	0.094	0.024	6.529	-0.201	-0.201	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.883	-0.930	8.939	-0.257	-0.257	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.935	0.960	10.247	0.848	0.848	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.044	0.034	11.604	0.039	0.039	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.010	-0.006	13.358	0.064	0.064	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.010	-0.013	14.079	0.032	0.032	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.033	0.022	16.035	0.036	0.036	0.000	0.000	0.000	0.000
11	A	16	TYR	0	0.019	0.008	17.692	0.036	0.036	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.004	-0.004	18.658	0.028	0.028	0.000	0.000	0.000	0.000
13	A	18	GLN	0	0.007	0.014	20.583	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	19	PHE	0	-0.002	0.001	21.811	0.022	0.022	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.018	-0.004	22.887	0.019	0.019	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.024	0.017	25.238	0.013	0.013	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.027	-0.012	25.994	0.011	0.011	0.000	0.000	0.000	0.000
18	A	23	SER	0	-0.048	-0.045	26.979	0.009	0.009	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.003	0.021	29.650	0.008	0.008	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.025	0.000	30.766	0.011	0.011	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.878	0.927	34.049	0.092	0.092	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.021	-0.007	31.644	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	28	GLY	0	0.001	-0.004	33.838	0.008	0.008	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.912	-0.939	34.486	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.039	0.036	31.656	0.003	0.003	0.000	0.000	0.000	0.000
26	A	31	ASN	0	-0.078	-0.071	29.803	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	32	THR	0	0.016	0.009	28.382	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.838	-0.933	26.152	-0.173	-0.173	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.912	0.945	24.661	0.135	0.135	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.007	-0.003	22.752	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	36	PHE	0	0.003	-0.004	21.306	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.831	-0.911	19.974	-0.310	-0.310	0.000	0.000	0.000	0.000
33	A	38	PHE	0	-0.033	-0.017	17.364	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.769	-0.902	16.901	-0.310	-0.310	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.801	-0.883	15.482	-0.433	-0.433	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.029	0.010	14.034	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.012	0.002	12.442	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.786	-0.860	10.808	-0.713	-0.713	0.000	0.000	0.000	0.000
39	A	44	GLN	0	-0.075	-0.050	7.811	-0.295	-0.295	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.064	-0.047	6.421	-0.656	-0.656	0.000	0.000	0.000	0.000
41	A	46	GLN	0	0.042	0.014	5.456	0.052	0.052	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.022	-0.015	6.388	0.090	0.090	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.006	0.015	8.791	0.090	0.090	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.024	-0.029	6.163	-0.109	-0.109	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.022	0.015	8.296	0.149	0.149	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.018	0.008	10.213	0.059	0.059	0.000	0.000	0.000	0.000
47	A	52	VAL	0	-0.005	0.000	11.307	0.049	0.049	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.868	-0.932	9.257	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.867	-0.927	12.807	0.086	0.086	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.036	-0.012	15.765	0.016	0.016	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.869	0.919	14.694	0.086	0.086	0.000	0.000	0.000	0.000
52	A	57	LYS	1	0.792	0.896	14.583	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.046	-0.009	19.190	0.008	0.008	0.000	0.000	0.000	0.000
54	A	59	PRO	0	0.006	-0.007	22.408	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.860	-0.944	24.513	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.001	0.003	20.228	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	62	ASN	0	0.010	-0.006	19.339	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.009	0.028	21.408	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.011	0.007	23.074	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	65	PHE	0	-0.035	-0.029	15.794	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.089	-0.046	20.386	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.847	-0.903	22.352	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.820	0.916	16.106	0.153	0.153	0.000	0.000	0.000	0.000
64	A	69	TRP	0	0.016	0.024	22.782	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.006	0.002	23.149	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	71	PRO	0	-0.046	-0.008	26.873	0.008	0.008	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.000	0.001	30.331	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.035	-0.019	33.388	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	74	PHE	0	0.014	-0.001	33.185	0.006	0.006	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.001	-0.008	37.884	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.043	-0.001	38.002	0.003	0.003	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.858	-0.921	41.326	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.829	-0.900	43.615	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.016	0.006	38.148	0.002	0.002	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.008	-0.008	42.853	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.792	0.895	45.461	0.043	0.043	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.013	0.025	42.675	0.002	0.002	0.000	0.000	0.000	0.000
78	A	83	PRO	0	0.003	-0.010	46.652	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.808	-0.880	46.904	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.008	0.010	45.854	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.065	-0.030	42.999	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.012	0.000	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.007	-0.008	39.522	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	89	HIS	0	0.009	0.016	40.755	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.004	-0.010	40.205	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.065	-0.052	33.771	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.031	0.011	39.145	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.791	0.868	41.427	0.038	0.038	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.843	-0.915	37.804	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	95	MET	0	-0.022	0.016	35.128	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.816	0.904	39.836	0.051	0.051	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.022	0.004	43.131	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.808	0.881	33.705	0.084	0.084	0.000	0.000	0.000	0.000
94	A	99	GLY	0	0.022	0.008	37.862	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.052	-0.042	32.605	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.814	-0.882	34.841	-0.103	-0.103	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.021	0.017	30.270	0.002	0.002	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.114	-0.067	31.279	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	104	PHE	0	-0.015	-0.022	31.468	0.001	0.001	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.071	-0.047	25.095	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.869	0.942	20.951	0.301	0.301	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.946	0.961	23.889	0.126	0.126	0.000	0.000	0.000	0.000
103	A	108	VAL	0	0.017	-0.005	17.807	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.020	-0.007	18.864	0.018	0.018	0.000	0.000	0.000	0.000
105	A	110	VAL	0	0.005	-0.007	18.417	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.003	-0.006	13.940	0.032	0.032	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.822	-0.880	11.504	-0.534	-0.534	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.747	-0.863	12.866	-0.133	-0.133	0.000	0.000	0.000	0.000
109	A	114	ILE	0	0.009	0.011	8.460	0.048	0.048	0.000	0.000	0.000	0.000
110	A	115	SER	0	-0.027	-0.051	13.073	0.072	0.072	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.061	-0.044	15.868	0.040	0.040	0.000	0.000	0.000	0.000
112	A	117	LEU	0	0.026	0.014	14.915	0.027	0.027	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.762	0.867	15.404	0.534	0.534	0.000	0.000	0.000	0.000
114	A	119	MET	0	0.020	0.023	18.481	0.027	0.027	0.000	0.000	0.000	0.000
115	A	120	LEU	0	0.014	0.031	20.993	0.020	0.020	0.000	0.000	0.000	0.000
116	A	121	TRP	0	-0.016	0.006	20.726	0.028	0.028	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.749	0.856	19.688	0.303	0.303	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.038	-0.019	24.489	0.014	0.014	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.002	-0.009	25.591	0.014	0.014	0.000	0.000	0.000	0.000
120	A	125	HIS	1	0.904	0.967	24.920	0.147	0.147	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.802	-0.877	27.343	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	127	ILE	0	0.030	0.017	30.686	0.007	0.007	0.000	0.000	0.000	0.000
123	A	128	TYR	0	-0.017	-0.020	24.885	0.005	0.005	0.000	0.000	0.000	0.000
124	A	129	HIS	1	0.850	0.916	30.895	0.081	0.081	0.000	0.000	0.000	0.000
125	A	130	VAL	0	0.033	0.030	33.201	0.005	0.005	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.006	0.010	33.577	0.005	0.005	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.008	0.003	31.937	0.005	0.005	0.000	0.000	0.000	0.000
128	A	133	GLY	0	-0.037	0.002	34.077	0.004	0.004	0.000	0.000	0.000	0.000
129	A	134	PHE	0	-0.042	-0.022	33.541	0.002	0.002	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.844	-0.919	35.750	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.006	-0.015	34.988	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	ASN	0	-0.039	-0.005	34.915	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.070	0.016	32.174	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	139	PHE	0	-0.003	-0.012	32.315	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.035	0.035	33.227	0.001	0.001	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.841	-0.935	28.171	-0.115	-0.115	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.036	-0.024	27.653	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.017	0.008	28.791	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	LEU	0	0.004	0.003	28.393	0.004	0.004	0.000	0.000	0.000	0.000
140	A	145	GLN	0	-0.012	-0.011	23.769	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.001	0.009	24.974	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.016	0.007	26.780	0.005	0.005	0.000	0.000	0.000	0.000
143	A	148	PHE	0	0.008	-0.017	20.701	0.006	0.006	0.000	0.000	0.000	0.000
144	A	149	LEU	0	-0.028	-0.020	20.221	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	150	ALA	0	-0.023	-0.002	22.761	0.007	0.007	0.000	0.000	0.000	0.000
146	A	151	GLN	0	-0.069	-0.031	25.015	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	THR	0	-0.006	-0.009	20.506	0.012	0.012	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.014	0.017	17.974	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.048	0.030	15.923	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	155	PRO	0	0.015	-0.004	12.624	0.025	0.025	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.030	0.009	15.499	0.024	0.024	0.000	0.000	0.000	0.000
152	A	157	SER	0	0.062	0.039	18.578	0.016	0.016	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.012	0.012	17.228	0.018	0.018	0.000	0.000	0.000	0.000
154	A	159	MET	0	-0.046	-0.012	16.737	0.011	0.011	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.017	-0.008	20.030	0.015	0.015	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.003	0.006	22.978	0.014	0.014	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.055	-0.033	21.763	0.015	0.015	0.000	0.000	0.000	0.000
158	A	163	PHE	0	0.021	0.008	23.815	0.007	0.007	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.045	0.029	25.393	0.007	0.007	0.000	0.000	0.000	0.000
160	A	165	MET	0	-0.017	-0.017	26.287	0.010	0.010	0.000	0.000	0.000	0.000
161	A	166	VAL	0	0.012	0.027	26.281	0.007	0.007	0.000	0.000	0.000	0.000
162	A	167	MET	0	0.002	0.010	28.323	0.003	0.003	0.000	0.000	0.000	0.000
163	A	168	ILE	0	-0.039	-0.008	31.013	0.005	0.005	0.000	0.000	0.000	0.000
164	A	169	SER	0	-0.061	-0.050	31.901	0.004	0.004	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.023	-0.009	30.223	0.004	0.004	0.000	0.000	0.000	0.000
166	A	171	TYR	0	0.001	-0.013	31.577	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	GLN	0	-0.009	0.006	36.265	0.004	0.004	0.000	0.000	0.000	0.000
168	A	173	PRO	0	0.073	0.033	37.645	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.049	-0.022	38.614	0.002	0.002	0.000	0.000	0.000	0.000
170	A	175	ASN	0	-0.033	-0.022	38.417	0.005	0.005	0.000	0.000	0.000	0.000
171	A	176	PHE	0	0.053	0.028	32.309	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.991	0.993	36.419	0.027	0.027	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.011	0.016	38.299	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	LEU	0	0.040	0.031	31.086	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	MET	0	0.012	-0.003	30.831	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	THR	0	-0.064	-0.031	34.597	0.004	0.004	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.759	-0.853	34.121	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	183	ILE	0	-0.007	-0.003	29.109	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.050	-0.039	31.061	0.002	0.002	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.730	0.837	33.194	0.049	0.049	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.053	0.015	31.320	0.002	0.002	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.012	0.011	24.791	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.945	0.983	29.821	0.027	0.027	0.000	0.000	0.000	0.000
184	A	189	VAL	0	-0.008	-0.011	32.899	0.003	0.003	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.028	0.038	29.365	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.049	-0.054	28.876	0.002	0.002	0.000	0.000	0.000	0.000
187	A	192	HIS	0	-0.060	-0.018	29.870	0.005	0.005	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.001	0.014	30.958	0.000	0.000	0.000	0.000	0.000	0.000
189	A	194	PRO	0	-0.042	-0.011	30.019	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.033	0.016	29.301	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.872	0.939	24.819	0.030	0.030	0.000	0.000	0.000	0.000
192	A	197	LEU	0	0.033	0.011	26.866	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.001	-0.013	21.228	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.001	0.000	24.736	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.038	-0.015	26.188	0.009	0.009	0.000	0.000	0.000	0.000
196	A	201	LYS	1	0.843	0.921	28.522	0.040	0.040	0.000	0.000	0.000	0.000
197	A	202	TRP	0	0.017	-0.023	28.293	0.007	0.007	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.810	-0.902	32.399	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.029	-0.017	33.614	0.002	0.002	0.000	0.000	0.000	0.000
200	A	205	LEU	0	-0.012	-0.015	33.865	0.004	0.004	0.000	0.000	0.000	0.000
201	A	206	TRP	0	0.033	0.012	34.613	0.001	0.001	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.883	-0.937	39.126	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.014	0.003	39.690	0.003	0.003	0.000	0.000	0.000	0.000
204	A	209	GLN	0	-0.002	-0.005	41.286	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	210	VAL	0	0.067	0.025	38.740	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.019	-0.016	39.859	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.770	-0.857	41.223	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	213	ILE	0	0.001	0.003	35.612	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	ARG	1	0.817	0.884	36.861	0.041	0.041	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.950	-0.964	37.612	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.810	0.885	36.743	0.029	0.029	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.057	-0.023	31.570	0.001	0.001	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.040	0.022	33.880	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.018	-0.027	34.576	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	ASN	0	-0.025	0.010	36.111	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	SER	0	-0.035	-0.020	35.886	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)