FMO DATABASE

FMODB ID: 3JGNL

Calculation Name: 3THA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3THA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PIF1

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	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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3285994.339415
FMO2-HF: Nuclear repulsion	3189526.313359
FMO2-HF: Total energy	-96468.026056
FMO2-MP2: Total energy	-96751.93798

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-9.195	-4.85	0.597	-2.366	-2.576	0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	2	VAL	0	-0.023	-0.008	3.698	-1.533	-0.276	0.010	-0.669	-0.598	0.001
4	A	3	ASP	-1	-0.818	-0.900	6.227	-0.385	-0.385	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.015	-0.015	8.399	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.813	0.886	11.316	0.409	0.409	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.849	0.947	7.859	0.818	0.818	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.043	-0.035	8.419	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	8	TYR	0	0.016	0.033	13.287	0.042	0.042	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.938	0.963	16.590	0.176	0.176	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.931	-0.956	19.372	-0.138	-0.138	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.022	-0.029	21.252	0.001	0.001	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.017	-0.004	17.878	0.005	0.005	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.017	0.021	19.718	0.025	0.025	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.021	0.008	18.588	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.006	0.001	20.484	0.013	0.013	0.000	0.000	0.000	0.000
17	A	16	TYR	0	0.028	0.019	20.884	0.001	0.001	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.032	-0.030	22.525	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.002	0.017	23.327	0.008	0.008	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.020	-0.021	19.644	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.035	-0.001	24.339	0.007	0.007	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.015	0.032	27.568	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	22	PRO	0	-0.027	-0.021	28.996	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.074	0.029	30.899	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.079	0.041	24.559	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	25	GLN	0	0.008	-0.011	26.639	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.032	-0.018	28.107	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.048	0.019	24.157	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.841	-0.897	23.267	0.063	0.063	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.009	-0.018	23.602	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	30	PHE	0	0.007	0.002	22.427	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.008	0.000	18.396	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.004	-0.006	20.317	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.845	0.910	22.244	0.012	0.012	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.023	0.025	17.393	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.760	-0.833	17.643	-0.134	-0.134	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.036	-0.025	20.151	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.009	0.008	21.794	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	PRO	0	0.011	0.004	22.688	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.034	-0.003	19.375	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.841	-0.919	16.822	-0.197	-0.197	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.060	-0.037	14.570	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.007	-0.004	16.081	0.018	0.018	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.817	-0.929	16.715	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.006	-0.017	15.937	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.056	0.029	19.345	0.020	0.020	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.058	-0.032	20.234	0.003	0.003	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.030	0.024	23.280	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.035	-0.044	25.783	0.009	0.009	0.000	0.000	0.000	0.000
50	A	49	SER	0	0.026	0.009	27.821	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.831	-0.901	30.993	0.049	0.049	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.036	0.000	32.845	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.025	-0.019	34.316	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.029	-0.024	37.383	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.805	-0.906	35.057	0.016	0.016	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.055	-0.034	38.046	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.903	-0.933	34.632	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.049	-0.033	32.494	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.003	-0.017	27.958	0.002	0.002	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.014	0.020	30.976	0.006	0.006	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.878	-0.960	33.221	0.023	0.023	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.002	-0.010	30.554	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.008	-0.012	29.533	0.005	0.005	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.854	0.920	30.629	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.043	0.020	33.606	0.003	0.003	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.042	-0.018	28.564	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.005	-0.004	29.557	0.007	0.007	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.909	-0.945	31.885	0.046	0.046	0.000	0.000	0.000	0.000
69	A	68	GLN	0	-0.154	-0.070	31.431	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.005	0.000	31.992	0.002	0.002	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.083	-0.025	25.937	0.008	0.008	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.731	-0.851	25.645	0.142	0.142	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.001	-0.001	18.574	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.006	0.012	20.982	0.042	0.042	0.000	0.000	0.000	0.000
75	A	74	SER	0	0.058	0.004	21.952	0.008	0.008	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.014	-0.005	19.112	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	76	PHE	0	-0.009	-0.023	14.981	0.013	0.013	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.902	-0.963	18.270	0.168	0.168	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.068	-0.006	20.656	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.000	-0.012	14.861	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.006	0.013	16.174	0.001	0.001	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.815	0.895	17.404	-0.119	-0.119	0.000	0.000	0.000	0.000
83	A	82	ILE	0	-0.004	0.006	16.704	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.772	0.877	15.389	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.008	-0.013	14.465	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.836	0.882	13.067	0.119	0.119	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.798	0.916	13.037	0.067	0.067	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.006	0.001	11.602	0.015	0.015	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.032	0.019	11.572	0.038	0.038	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.029	0.008	11.831	0.026	0.026	0.000	0.000	0.000	0.000
91	A	90	PHE	0	0.018	0.021	14.217	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	MET	0	-0.021	-0.007	16.613	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.004	0.002	19.105	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	93	TYR	0	0.081	0.039	21.759	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.070	0.015	20.611	0.024	0.024	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.019	0.009	23.493	0.020	0.020	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.040	0.048	21.007	0.010	0.010	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.007	-0.010	17.934	0.016	0.016	0.000	0.000	0.000	0.000
99	A	98	PHE	0	-0.034	-0.021	20.969	0.021	0.021	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.040	-0.021	23.580	0.006	0.006	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.041	-0.030	19.040	0.019	0.019	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.006	0.010	21.398	0.017	0.017	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.027	0.005	17.709	0.040	0.040	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.772	-0.847	14.690	0.610	0.610	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.898	0.942	14.975	-0.210	-0.210	0.000	0.000	0.000	0.000
106	A	105	PHE	0	0.056	0.023	15.903	0.046	0.046	0.000	0.000	0.000	0.000
107	A	106	VAL	0	0.022	0.012	10.828	0.037	0.037	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.857	0.933	10.982	-0.516	-0.516	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.901	0.970	11.317	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.047	0.022	12.139	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.822	0.920	2.839	-8.201	-6.594	0.252	-0.888	-0.971	0.008
112	A	111	SER	0	-0.114	-0.072	7.986	0.044	0.044	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.043	-0.019	10.283	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.004	0.009	8.502	-0.125	-0.125	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.054	-0.006	9.318	-0.166	-0.166	0.000	0.000	0.000	0.000
116	A	115	CYS	0	-0.079	-0.036	7.393	0.221	0.221	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.010	-0.016	8.326	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.003	-0.005	11.317	0.058	0.058	0.000	0.000	0.000	0.000
119	A	118	ILE	0	0.016	0.013	14.712	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.002	-0.012	18.153	0.021	0.021	0.000	0.000	0.000	0.000
121	A	120	PRO	0	-0.012	-0.011	20.778	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.942	-0.981	24.282	0.031	0.031	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.016	0.031	20.706	0.005	0.005	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.055	-0.061	23.450	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.022	-0.012	19.817	0.012	0.012	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.758	-0.855	22.076	0.019	0.019	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.799	-0.848	24.489	0.066	0.066	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.045	-0.036	18.916	0.017	0.017	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.864	-0.916	18.783	0.135	0.135	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.822	-0.911	18.122	0.188	0.188	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.003	0.001	16.058	0.049	0.049	0.000	0.000	0.000	0.000
132	A	131	ILE	0	0.015	0.009	14.280	0.053	0.053	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.801	0.887	13.082	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.802	-0.895	12.660	0.639	0.639	0.000	0.000	0.000	0.000
135	A	134	CYS	0	-0.050	-0.027	10.870	0.182	0.182	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.889	-0.944	8.733	0.239	0.239	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.809	0.902	7.628	-0.381	-0.381	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.057	-0.055	7.549	0.293	0.293	0.000	0.000	0.000	0.000
139	A	138	ASN	0	-0.066	-0.039	3.035	-1.667	-0.117	0.336	-0.792	-1.094	-0.008
140	A	139	ILE	0	0.032	0.023	5.190	-0.009	-0.078	-0.001	-0.017	0.087	0.000
141	A	140	ALA	0	-0.008	-0.016	8.043	-0.144	-0.144	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.009	0.005	10.262	0.042	0.042	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.073	-0.025	13.249	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.008	-0.004	15.755	0.028	0.028	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.012	0.014	18.581	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.045	-0.029	21.933	0.005	0.005	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.058	0.025	24.808	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.029	0.006	28.296	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	148	THR	0	-0.008	0.004	30.990	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.023	0.001	27.100	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.029	0.027	30.315	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.944	0.961	29.614	0.055	0.055	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.856	-0.941	28.359	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.826	0.874	26.531	0.002	0.002	0.000	0.000	0.000	0.000
155	A	154	VAL	0	0.009	0.006	24.574	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.944	0.980	23.748	0.061	0.061	0.000	0.000	0.000	0.000
157	A	156	LYS	1	0.784	0.885	23.136	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.037	-0.002	21.784	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.016	-0.005	19.147	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.914	0.975	18.017	0.035	0.035	0.000	0.000	0.000	0.000
161	A	160	HIS	0	0.032	0.009	16.021	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.003	0.025	14.660	0.008	0.008	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.867	0.922	9.766	0.092	0.092	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.048	0.017	10.353	0.059	0.059	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.014	-0.025	11.207	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	165	ILE	0	-0.024	-0.001	14.977	0.035	0.035	0.000	0.000	0.000	0.000
167	A	166	TYR	0	0.000	-0.007	18.534	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.027	-0.017	20.855	0.010	0.010	0.000	0.000	0.000	0.000
169	A	168	LEU	0	0.016	0.008	24.432	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.049	0.016	27.526	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.057	-0.043	30.407	0.008	0.008	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.010	-0.004	34.102	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.029	0.012	37.131	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.004	0.017	35.243	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.026	-0.023	39.564	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.030	0.040	41.740	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.017	-0.029	42.819	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.867	0.921	38.397	0.032	0.032	0.000	0.000	0.000	0.000
179	A	178	SER	0	0.016	0.009	38.838	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.030	0.018	39.652	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.754	-0.878	36.067	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.848	-0.920	34.358	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.002	0.008	33.766	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.012	-0.009	34.239	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.014	-0.010	28.500	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	185	GLN	0	-0.011	-0.013	28.361	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.807	-0.894	29.772	-0.074	-0.074	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.823	0.910	27.420	0.052	0.052	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.009	0.006	24.385	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.816	0.895	25.289	0.061	0.061	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.819	-0.896	26.917	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	191	ILE	0	0.014	0.018	21.346	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	ARG	1	0.882	0.918	20.356	0.170	0.170	0.000	0.000	0.000	0.000
194	A	193	SER	0	-0.091	-0.039	22.778	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	194	PHE	0	-0.046	-0.049	22.667	0.010	0.010	0.000	0.000	0.000	0.000
196	A	195	THR	0	0.016	0.006	16.665	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	196	ASN	0	0.032	0.020	16.290	0.016	0.016	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.008	0.012	12.331	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	198	PRO	0	-0.032	-0.003	14.081	0.037	0.037	0.000	0.000	0.000	0.000
200	A	199	ILE	0	-0.014	-0.015	16.968	0.008	0.008	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.013	-0.008	15.416	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.046	0.017	20.938	0.014	0.014	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.067	0.031	24.658	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	PHE	0	0.015	0.004	26.205	0.003	0.003	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.011	0.001	29.610	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	205	ILE	0	-0.039	-0.017	27.152	0.002	0.002	0.000	0.000	0.000	0.000
207	A	206	GLN	0	-0.013	-0.001	30.942	0.006	0.006	0.000	0.000	0.000	0.000
208	A	207	ASN	0	0.027	0.012	33.066	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	ASN	0	0.107	0.067	31.912	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	209	GLN	0	0.000	-0.017	32.611	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.807	-0.890	32.182	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	211	VAL	0	0.038	0.029	27.018	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.892	0.938	29.040	0.054	0.054	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.725	0.861	31.322	0.050	0.050	0.000	0.000	0.000	0.000
215	A	214	MET	0	0.063	0.009	27.867	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	215	ARG	1	0.843	0.901	25.343	0.101	0.101	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.868	0.941	26.604	0.074	0.074	0.000	0.000	0.000	0.000
218	A	217	VAL	0	-0.015	0.018	27.951	0.000	0.000	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.010	-0.007	23.387	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.773	-0.843	18.804	-0.228	-0.228	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.029	0.009	20.017	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.057	-0.011	21.326	0.014	0.014	0.000	0.000	0.000	0.000
223	A	222	ILE	0	0.022	0.018	21.239	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	223	VAL	0	-0.045	-0.020	23.864	0.010	0.010	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.066	0.019	25.321	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.044	0.022	27.051	0.002	0.002	0.000	0.000	0.000	0.000
227	A	226	SER	0	-0.020	-0.048	30.744	0.005	0.005	0.000	0.000	0.000	0.000
228	A	227	ILE	0	0.024	0.033	25.614	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.031	0.005	27.917	0.003	0.003	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.846	0.920	30.101	0.022	0.022	0.000	0.000	0.000	0.000
231	A	230	CYS	0	0.014	0.018	30.778	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	PHE	0	-0.028	-0.018	25.955	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.921	0.983	31.795	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	233	GLN	0	-0.029	-0.008	34.986	0.004	0.004	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.021	0.012	34.827	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	ASN	0	-0.022	-0.033	35.370	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	LEU	0	0.086	0.036	27.830	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.813	-0.888	31.237	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.052	-0.001	33.372	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	239	ILE	0	0.019	0.027	28.975	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	240	MET	0	-0.022	-0.011	25.303	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	241	LYS	1	0.870	0.921	29.761	0.021	0.021	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.835	-0.917	32.478	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	243	ILE	0	-0.016	-0.018	26.046	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.906	-0.962	28.109	-0.080	-0.080	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.944	-0.952	29.976	-0.053	-0.053	0.000	0.000	0.000	0.000
247	A	246	ILE	0	-0.010	-0.002	28.741	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	247	PHE	0	-0.060	-0.038	24.543	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)