FMO DATABASE

FMODB ID: 176GZ

Calculation Name: 4U4H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U4H

Chain ID: A

ChEMBL ID:

UniProt ID: P10205

Base Structure: X-ray

Registration Date: 2023-06-22

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2216417.124037
FMO2-HF: Nuclear repulsion	2137473.644069
FMO2-HF: Total energy	-78943.479968
FMO2-MP2: Total energy	-79171.162579

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:-10:MET)

Summations of interaction energy for fragment #1(A:-10:MET)

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.
-1.316	1.197	-0.019	-1.239	-1.255	0.005

Interaction energy analysis for fragmet #1(A:-10:MET)

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 : 0.001

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	SER	0	-0.028	-0.007	3.817	-0.537	1.976	-0.019	-1.239	-1.255	0.005
4	A	-7	HIS	0	0.022	0.003	5.922	-0.231	-0.231	0.000	0.000	0.000	0.000
5	A	-6	PRO	0	0.083	0.039	8.370	0.085	0.085	0.000	0.000	0.000	0.000
6	A	-5	GLN	0	-0.043	-0.020	11.573	0.053	0.053	0.000	0.000	0.000	0.000
7	A	-4	PHE	0	-0.039	-0.022	11.252	0.076	0.076	0.000	0.000	0.000	0.000
8	A	-3	GLU	-1	-0.894	-0.926	10.233	-0.386	-0.386	0.000	0.000	0.000	0.000
9	A	-2	LYS	1	0.775	0.883	14.212	0.168	0.168	0.000	0.000	0.000	0.000
10	A	-1	GLY	0	0.044	0.031	17.149	0.034	0.034	0.000	0.000	0.000	0.000
11	A	0	SER	0	-0.002	-0.015	18.879	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.065	-0.019	20.838	0.003	0.003	0.000	0.000	0.000	0.000
13	A	2	GLU	-1	-0.829	-0.912	20.134	0.170	0.170	0.000	0.000	0.000	0.000
14	A	3	LEU	0	-0.040	-0.011	24.345	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	4	SER	0	0.024	0.020	26.988	0.006	0.006	0.000	0.000	0.000	0.000
16	A	5	TYR	0	-0.037	-0.032	26.400	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	6	ALA	0	-0.053	-0.020	29.661	0.009	0.009	0.000	0.000	0.000	0.000
18	A	7	THR	0	-0.019	-0.013	31.941	0.003	0.003	0.000	0.000	0.000	0.000
19	A	8	THR	0	0.002	0.001	30.759	0.001	0.001	0.000	0.000	0.000	0.000
20	A	9	MET	0	-0.046	-0.011	33.210	0.000	0.000	0.000	0.000	0.000	0.000
21	A	10	HIS	0	0.050	0.029	32.855	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	11	TYR	0	-0.064	-0.058	37.548	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	12	ARG	1	0.880	0.940	39.772	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	13	ASP	-1	-0.876	-0.929	38.556	0.021	0.021	0.000	0.000	0.000	0.000
25	A	14	VAL	0	-0.016	0.013	35.202	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	15	VAL	0	-0.029	-0.018	30.929	0.004	0.004	0.000	0.000	0.000	0.000
27	A	16	PHE	0	0.013	-0.007	33.023	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	17	TYR	0	-0.017	-0.017	28.237	0.005	0.005	0.000	0.000	0.000	0.000
29	A	18	VAL	0	0.026	0.017	32.326	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	19	THR	0	-0.001	-0.004	32.951	0.007	0.007	0.000	0.000	0.000	0.000
31	A	20	THR	0	0.055	0.002	33.156	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	21	ASP	-1	-0.877	-0.949	35.419	0.053	0.053	0.000	0.000	0.000	0.000
33	A	22	ARG	1	0.803	0.915	37.733	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	23	ASN	0	0.005	0.000	38.820	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	24	ARG	1	0.898	0.947	34.571	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	25	ALA	0	0.022	0.016	35.660	0.006	0.006	0.000	0.000	0.000	0.000
37	A	26	TYR	0	0.005	-0.004	31.305	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	27	PHE	0	0.031	0.016	32.287	0.004	0.004	0.000	0.000	0.000	0.000
39	A	28	VAL	0	0.027	0.020	27.606	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	29	CYS	0	-0.007	0.001	30.613	0.000	0.000	0.000	0.000	0.000	0.000
41	A	30	GLY	0	0.085	0.039	30.949	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	31	GLY	0	0.000	0.006	26.822	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	32	CYS	0	-0.158	-0.066	26.765	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	33	VAL	0	0.015	-0.003	27.579	0.006	0.006	0.000	0.000	0.000	0.000
45	A	34	TYR	0	0.049	0.004	30.419	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	35	SER	0	-0.028	-0.024	33.859	0.009	0.009	0.000	0.000	0.000	0.000
47	A	36	VAL	0	0.014	0.006	35.601	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	37	GLY	0	0.015	0.003	39.027	0.005	0.005	0.000	0.000	0.000	0.000
49	A	38	ARG	1	0.814	0.895	40.929	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	39	PRO	0	-0.001	0.009	43.707	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	40	CYS	0	-0.004	-0.006	47.061	0.002	0.002	0.000	0.000	0.000	0.000
52	A	41	ALA	0	0.019	-0.009	49.417	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	42	SER	0	-0.028	-0.017	52.097	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	43	GLN	0	0.002	0.021	51.116	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	44	PRO	0	-0.001	-0.013	47.468	0.002	0.002	0.000	0.000	0.000	0.000
56	A	45	GLY	0	0.019	0.019	44.197	0.000	0.000	0.000	0.000	0.000	0.000
57	A	46	GLU	-1	-0.905	-0.940	40.079	0.025	0.025	0.000	0.000	0.000	0.000
58	A	47	ILE	0	-0.002	0.001	39.361	0.003	0.003	0.000	0.000	0.000	0.000
59	A	48	ALA	0	-0.017	-0.003	35.916	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	49	LYS	1	0.796	0.897	33.729	0.017	0.017	0.000	0.000	0.000	0.000
61	A	50	PHE	0	0.010	-0.009	28.930	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	51	GLY	0	0.031	0.010	26.924	0.002	0.002	0.000	0.000	0.000	0.000
63	A	52	LEU	0	0.000	0.012	22.617	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	53	VAL	0	-0.034	-0.011	27.027	0.004	0.004	0.000	0.000	0.000	0.000
65	A	54	VAL	0	0.014	0.003	28.578	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	55	ARG	1	0.801	0.846	30.484	0.060	0.060	0.000	0.000	0.000	0.000
67	A	56	GLY	0	0.038	0.018	31.735	0.003	0.003	0.000	0.000	0.000	0.000
68	A	57	THR	0	-0.003	0.000	30.296	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	58	GLY	0	-0.012	0.000	30.204	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	59	PRO	0	-0.032	-0.021	30.071	0.005	0.005	0.000	0.000	0.000	0.000
71	A	60	ASP	-1	-0.910	-0.954	31.921	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	61	ASP	-1	-0.802	-0.882	34.439	-0.090	-0.090	0.000	0.000	0.000	0.000
73	A	62	ARG	1	0.859	0.904	34.256	0.064	0.064	0.000	0.000	0.000	0.000
74	A	63	VAL	0	0.004	0.005	34.490	0.005	0.005	0.000	0.000	0.000	0.000
75	A	64	VAL	0	0.029	0.029	30.745	0.002	0.002	0.000	0.000	0.000	0.000
76	A	65	ALA	0	0.000	-0.001	34.031	0.005	0.005	0.000	0.000	0.000	0.000
77	A	66	ASN	0	-0.042	-0.050	35.633	0.008	0.008	0.000	0.000	0.000	0.000
78	A	67	TYR	0	-0.010	-0.003	35.292	0.004	0.004	0.000	0.000	0.000	0.000
79	A	68	VAL	0	0.078	0.031	33.678	0.004	0.004	0.000	0.000	0.000	0.000
80	A	69	ARG	1	0.868	0.925	36.981	0.050	0.050	0.000	0.000	0.000	0.000
81	A	70	SER	0	-0.074	-0.036	40.213	0.004	0.004	0.000	0.000	0.000	0.000
82	A	71	GLU	-1	-0.790	-0.874	38.223	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	72	LEU	0	-0.009	-0.005	37.791	0.003	0.003	0.000	0.000	0.000	0.000
84	A	73	ARG	1	0.884	0.935	41.426	0.043	0.043	0.000	0.000	0.000	0.000
85	A	74	GLN	0	-0.074	-0.038	42.835	0.003	0.003	0.000	0.000	0.000	0.000
86	A	75	ARG	1	0.795	0.888	37.981	0.052	0.052	0.000	0.000	0.000	0.000
87	A	76	GLY	0	-0.021	0.005	44.461	0.002	0.002	0.000	0.000	0.000	0.000
88	A	77	LEU	0	-0.053	-0.022	41.255	0.003	0.003	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.918	-0.965	39.618	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.766	-0.854	33.605	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.015	0.001	33.716	0.004	0.004	0.000	0.000	0.000	0.000
92	A	89	PHE	0	0.015	0.000	30.733	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.061	0.016	25.574	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	91	ASP	-1	-0.713	-0.825	30.246	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	92	SER	0	-0.030	-0.024	32.824	0.001	0.001	0.000	0.000	0.000	0.000
96	A	93	VAL	0	-0.006	-0.005	30.291	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	94	CYS	0	-0.050	0.003	31.389	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.005	0.008	33.190	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.047	-0.008	34.356	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	ASN	0	-0.057	-0.034	31.829	0.001	0.001	0.000	0.000	0.000	0.000
101	A	98	PRO	0	0.029	0.012	35.444	0.004	0.004	0.000	0.000	0.000	0.000
102	A	99	ASN	0	-0.083	-0.045	34.487	0.006	0.006	0.000	0.000	0.000	0.000
103	A	100	VAL	0	-0.053	-0.016	34.338	0.004	0.004	0.000	0.000	0.000	0.000
104	A	101	SER	0	-0.078	-0.044	37.674	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	102	SER	0	-0.051	-0.037	39.789	0.002	0.002	0.000	0.000	0.000	0.000
106	A	103	GLU	-1	-0.792	-0.914	37.189	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	104	LEU	0	-0.012	-0.007	36.937	0.003	0.003	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.788	-0.875	37.384	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	106	VAL	0	0.002	0.008	32.453	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	ILE	0	0.033	0.009	32.693	0.002	0.002	0.000	0.000	0.000	0.000
111	A	108	ASN	0	-0.086	-0.068	30.825	0.004	0.004	0.000	0.000	0.000	0.000
112	A	109	THR	0	-0.004	0.018	28.547	0.003	0.003	0.000	0.000	0.000	0.000
113	A	110	ASN	0	-0.033	-0.028	23.939	0.002	0.002	0.000	0.000	0.000	0.000
114	A	111	ASP	-1	-0.860	-0.898	22.405	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	112	VAL	0	0.016	-0.010	25.264	0.006	0.006	0.000	0.000	0.000	0.000
116	A	113	GLU	-1	-0.851	-0.908	26.379	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	114	VAL	0	-0.029	-0.018	27.829	0.008	0.008	0.000	0.000	0.000	0.000
118	A	115	LEU	0	0.020	0.001	29.216	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.821	-0.875	31.821	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.798	-0.944	31.193	-0.114	-0.114	0.000	0.000	0.000	0.000
121	A	118	CYS	0	-0.054	0.000	31.423	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	119	LEU	0	0.012	-0.005	30.522	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	120	ALA	0	0.010	0.002	27.546	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.894	-0.949	27.200	-0.160	-0.160	0.000	0.000	0.000	0.000
125	A	122	TYR	0	-0.026	-0.027	28.298	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	123	CYS	0	-0.059	-0.026	25.246	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	124	THR	0	-0.033	-0.014	22.953	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	125	SER	0	-0.039	-0.024	23.929	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	126	LEU	0	-0.030	-0.014	22.529	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.959	0.987	26.702	0.160	0.160	0.000	0.000	0.000	0.000
131	A	128	THR	0	-0.058	-0.028	25.577	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	129	SER	0	0.025	0.048	27.739	0.008	0.008	0.000	0.000	0.000	0.000
133	A	130	PRO	0	-0.035	-0.022	27.518	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	131	GLY	0	0.073	0.021	27.880	0.010	0.010	0.000	0.000	0.000	0.000
135	A	132	VAL	0	-0.062	-0.029	23.350	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	133	LEU	0	0.006	0.007	21.823	0.017	0.017	0.000	0.000	0.000	0.000
137	A	134	ILE	0	-0.022	-0.017	22.010	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	135	SER	0	0.011	-0.028	19.437	0.014	0.014	0.000	0.000	0.000	0.000
139	A	136	GLY	0	0.022	0.003	19.784	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	137	LEU	0	-0.058	-0.010	21.351	0.014	0.014	0.000	0.000	0.000	0.000
141	A	138	ARG	1	0.870	0.916	13.948	-0.201	-0.201	0.000	0.000	0.000	0.000
142	A	139	VAL	0	0.028	0.015	20.903	0.006	0.006	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.728	0.835	17.880	-0.200	-0.200	0.000	0.000	0.000	0.000
144	A	141	ALA	0	0.019	0.002	21.339	0.002	0.002	0.000	0.000	0.000	0.000
145	A	142	GLN	0	-0.020	-0.018	21.137	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.838	-0.912	19.381	0.262	0.262	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.832	0.936	22.885	-0.157	-0.157	0.000	0.000	0.000	0.000
148	A	145	ILE	0	0.012	0.007	22.143	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	146	ILE	0	-0.034	-0.009	23.309	0.005	0.005	0.000	0.000	0.000	0.000
150	A	147	GLU	-1	-0.733	-0.841	17.454	0.167	0.167	0.000	0.000	0.000	0.000
151	A	148	LEU	0	-0.005	-0.004	21.834	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	149	PHE	0	0.016	-0.010	15.513	0.003	0.003	0.000	0.000	0.000	0.000
153	A	150	GLU	-1	-0.819	-0.915	20.002	-0.110	-0.110	0.000	0.000	0.000	0.000
154	A	151	HIS	0	-0.027	-0.009	15.953	-0.068	-0.068	0.000	0.000	0.000	0.000
155	A	152	PRO	0	-0.005	0.003	17.763	0.005	0.005	0.000	0.000	0.000	0.000
156	A	153	THR	0	-0.001	-0.017	15.761	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	154	ILE	0	-0.010	0.001	17.714	0.037	0.037	0.000	0.000	0.000	0.000
158	A	155	VAL	0	0.019	0.015	17.343	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	156	ASN	0	-0.005	0.006	20.014	0.042	0.042	0.000	0.000	0.000	0.000
160	A	157	VAL	0	0.013	0.005	22.386	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	158	SER	0	-0.053	-0.013	24.837	0.011	0.011	0.000	0.000	0.000	0.000
162	A	159	SER	0	-0.014	-0.028	22.693	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	160	HIS	0	0.000	-0.002	18.729	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	161	PHE	0	-0.031	-0.009	17.684	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	162	VAL	0	0.009	0.006	13.859	0.035	0.035	0.000	0.000	0.000	0.000
166	A	163	TYR	0	0.005	-0.002	16.834	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	164	THR	0	-0.025	-0.019	16.390	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	165	PRO	0	-0.001	0.006	18.160	0.025	0.025	0.000	0.000	0.000	0.000
169	A	166	SER	0	0.009	0.017	21.230	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	167	PRO	0	0.001	-0.017	22.544	0.017	0.017	0.000	0.000	0.000	0.000
171	A	168	TYR	0	-0.039	-0.027	24.435	0.011	0.011	0.000	0.000	0.000	0.000
172	A	169	VAL	0	-0.003	0.032	26.510	0.015	0.015	0.000	0.000	0.000	0.000
173	A	170	PHE	0	0.017	0.003	24.101	0.015	0.015	0.000	0.000	0.000	0.000
174	A	171	ALA	0	-0.003	0.001	25.709	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	172	LEU	0	0.006	0.010	22.449	0.003	0.003	0.000	0.000	0.000	0.000
176	A	173	ALA	0	-0.021	-0.005	26.639	0.000	0.000	0.000	0.000	0.000	0.000
177	A	174	GLN	0	0.016	-0.015	30.131	0.009	0.009	0.000	0.000	0.000	0.000
178	A	175	ALA	0	-0.017	0.005	32.655	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	176	HIS	0	0.020	0.006	36.175	0.003	0.003	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.018	-0.017	37.707	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	178	PRO	0	-0.018	-0.008	41.330	0.003	0.003	0.000	0.000	0.000	0.000
182	A	179	ARG	1	0.828	0.872	43.604	0.003	0.003	0.000	0.000	0.000	0.000
183	A	180	LEU	0	0.010	0.017	38.968	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	181	PRO	0	0.057	0.033	38.905	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	182	SER	0	0.029	0.004	42.215	0.002	0.002	0.000	0.000	0.000	0.000
186	A	183	SER	0	-0.075	-0.043	41.519	0.003	0.003	0.000	0.000	0.000	0.000
187	A	184	LEU	0	0.049	0.011	37.581	0.002	0.002	0.000	0.000	0.000	0.000
188	A	185	GLU	-1	-0.816	-0.868	41.694	0.006	0.006	0.000	0.000	0.000	0.000
189	A	186	ALA	0	0.015	-0.002	44.524	0.003	0.003	0.000	0.000	0.000	0.000
190	A	187	LEU	0	0.002	0.010	39.154	0.002	0.002	0.000	0.000	0.000	0.000
191	A	188	VAL	0	0.028	0.002	40.209	0.003	0.003	0.000	0.000	0.000	0.000
192	A	189	SER	0	-0.037	-0.007	42.902	0.001	0.001	0.000	0.000	0.000	0.000
193	A	190	GLY	0	0.047	0.035	46.352	0.001	0.001	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.022	0.011	39.345	0.002	0.002	0.000	0.000	0.000	0.000
195	A	192	PHE	0	-0.009	-0.043	40.112	0.003	0.003	0.000	0.000	0.000	0.000
196	A	193	ASP	-1	-0.900	-0.933	44.480	0.028	0.028	0.000	0.000	0.000	0.000
197	A	194	GLY	0	-0.046	-0.011	44.851	0.001	0.001	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.046	-0.020	39.792	0.004	0.004	0.000	0.000	0.000	0.000
199	A	196	PRO	0	0.026	0.020	42.433	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	197	ALA	0	0.025	0.005	43.539	0.001	0.001	0.000	0.000	0.000	0.000
201	A	198	PRO	0	0.004	0.033	42.662	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-10:MET)