FMO DATABASE

FMODB ID: 1NJGZ

Calculation Name: 4UDS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UDS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1996019.049282
FMO2-HF: Nuclear repulsion	1921597.047936
FMO2-HF: Total energy	-74422.001346
FMO2-MP2: Total energy	-74637.005147

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:15:ALA)

Summations of interaction energy for fragment #1(A:15: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.
-3.883	0.328	1.346	-2.354	-3.205	0

Interaction energy analysis for fragmet #1(A:15:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.006

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	17	THR	0	0.028	-0.005	2.841	-3.048	-0.687	0.117	-1.071	-1.408	0.004
4	A	18	GLU	-1	-0.894	-0.943	2.380	-3.067	-1.895	1.224	-1.005	-1.392	-0.005
5	A	19	ASN	0	-0.060	-0.031	3.546	0.529	1.207	0.005	-0.278	-0.405	0.001
6	A	20	ILE	0	-0.024	-0.007	5.428	0.515	0.515	0.000	0.000	0.000	0.000
7	A	21	LEU	0	0.014	0.012	6.605	0.205	0.205	0.000	0.000	0.000	0.000
8	A	22	GLY	0	0.039	0.022	7.692	0.158	0.158	0.000	0.000	0.000	0.000
9	A	23	CYS	0	-0.028	-0.010	9.051	0.178	0.178	0.000	0.000	0.000	0.000
10	A	24	ALA	0	0.007	-0.005	11.228	0.091	0.091	0.000	0.000	0.000	0.000
11	A	25	LEU	0	-0.013	0.005	12.311	0.063	0.063	0.000	0.000	0.000	0.000
12	A	26	ASP	-1	-0.826	-0.887	13.530	-0.326	-0.326	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.020	-0.029	15.354	0.043	0.043	0.000	0.000	0.000	0.000
14	A	28	PHE	0	-0.007	-0.010	16.252	0.030	0.030	0.000	0.000	0.000	0.000
15	A	29	VAL	0	-0.015	-0.007	18.072	0.021	0.021	0.000	0.000	0.000	0.000
16	A	30	LYS	1	0.815	0.927	18.008	0.236	0.236	0.000	0.000	0.000	0.000
17	A	31	ASN	0	-0.041	-0.020	21.052	0.004	0.004	0.000	0.000	0.000	0.000
18	A	32	GLY	0	0.065	0.053	22.313	0.014	0.014	0.000	0.000	0.000	0.000
19	A	33	TYR	0	-0.004	-0.019	19.034	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	34	ARG	1	0.892	0.931	22.230	0.060	0.060	0.000	0.000	0.000	0.000
21	A	35	ALA	0	0.015	0.016	24.372	0.007	0.007	0.000	0.000	0.000	0.000
22	A	36	THR	0	0.039	0.031	17.689	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	37	THR	0	0.012	-0.015	20.063	0.011	0.011	0.000	0.000	0.000	0.000
24	A	38	ILE	0	0.084	0.034	15.270	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	39	ASP	-1	-0.840	-0.891	16.499	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	40	MET	0	0.042	0.022	17.660	0.000	0.000	0.000	0.000	0.000	0.000
27	A	41	ILE	0	-0.004	-0.008	12.371	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	42	ALA	0	0.004	0.003	13.017	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	43	ALA	0	-0.025	-0.014	13.566	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	44	ARG	1	0.847	0.915	12.894	0.303	0.303	0.000	0.000	0.000	0.000
31	A	45	ALA	0	0.030	0.014	9.216	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	46	GLY	0	0.009	0.031	9.485	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	47	LEU	0	-0.050	-0.020	8.690	0.098	0.098	0.000	0.000	0.000	0.000
34	A	48	THR	0	0.075	0.028	12.767	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	49	LYS	1	0.813	0.874	15.045	0.011	0.011	0.000	0.000	0.000	0.000
36	A	50	GLY	0	-0.013	-0.006	16.749	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	51	ALA	0	-0.016	-0.003	11.701	0.023	0.023	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.038	0.016	11.430	0.054	0.054	0.000	0.000	0.000	0.000
39	A	53	TYR	0	-0.026	-0.019	12.472	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	54	PHE	0	-0.026	-0.011	12.248	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	55	TYR	0	-0.049	0.006	5.993	0.218	0.218	0.000	0.000	0.000	0.000
42	A	56	PHE	0	0.040	0.005	8.143	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.978	0.999	12.862	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	58	THR	0	-0.023	-0.039	16.257	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	59	LYS	1	0.862	0.925	16.087	0.074	0.074	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.822	-0.916	16.974	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	61	ALA	0	0.048	0.032	15.089	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	62	ILE	0	-0.023	0.002	11.990	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	63	MET	0	0.005	0.011	13.774	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	64	LEU	0	-0.032	-0.009	16.511	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	65	MET	0	0.056	0.038	8.378	0.022	0.022	0.000	0.000	0.000	0.000
52	A	66	LEU	0	-0.049	-0.033	11.531	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	67	LEU	0	-0.023	-0.016	13.906	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	68	GLU	-1	-0.794	-0.878	14.340	-0.130	-0.130	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.862	-0.933	9.855	-0.663	-0.663	0.000	0.000	0.000	0.000
56	A	70	ALA	0	-0.027	-0.018	13.595	0.004	0.004	0.000	0.000	0.000	0.000
57	A	71	GLU	-1	-0.848	-0.911	16.836	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	72	LYS	1	0.931	0.973	10.592	0.514	0.514	0.000	0.000	0.000	0.000
59	A	73	TYR	0	-0.063	-0.051	9.845	0.010	0.010	0.000	0.000	0.000	0.000
60	A	74	ILE	0	-0.020	-0.012	16.860	0.012	0.012	0.000	0.000	0.000	0.000
61	A	75	VAL	0	-0.017	-0.024	20.295	0.015	0.015	0.000	0.000	0.000	0.000
62	A	76	ASP	-1	-0.805	-0.874	18.764	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	77	PRO	0	-0.065	-0.042	19.856	0.013	0.013	0.000	0.000	0.000	0.000
64	A	78	ILE	0	-0.039	-0.008	22.617	0.008	0.008	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.880	-0.942	25.876	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	80	GLU	-1	-0.867	-0.922	25.385	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	81	TYR	0	0.035	0.000	24.009	0.008	0.008	0.000	0.000	0.000	0.000
68	A	82	MET	0	-0.010	0.001	27.876	0.003	0.003	0.000	0.000	0.000	0.000
69	A	83	ALA	0	-0.012	0.004	30.749	0.006	0.006	0.000	0.000	0.000	0.000
70	A	84	ASN	0	-0.047	-0.041	28.880	0.010	0.010	0.000	0.000	0.000	0.000
71	A	85	ALA	0	-0.065	-0.002	31.784	0.001	0.001	0.000	0.000	0.000	0.000
72	A	86	GLY	0	0.009	0.035	33.433	0.003	0.003	0.000	0.000	0.000	0.000
73	A	87	PRO	0	-0.036	-0.045	37.168	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	88	LEU	0	0.041	0.020	39.918	0.001	0.001	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.054	0.023	38.300	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	90	ASP	-1	-0.841	-0.925	37.695	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	91	ALA	0	-0.023	-0.008	36.632	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.838	0.897	33.810	0.058	0.058	0.000	0.000	0.000	0.000
79	A	93	LEU	0	0.042	0.035	32.918	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	94	VAL	0	-0.030	-0.018	33.076	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	95	LYS	1	0.890	0.961	27.268	0.096	0.096	0.000	0.000	0.000	0.000
82	A	96	PHE	0	0.059	0.009	27.872	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	97	ILE	0	0.020	0.021	28.327	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	98	ASN	0	-0.055	-0.038	28.619	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	99	MET	0	-0.023	0.000	22.537	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	100	GLN	0	0.043	0.020	23.718	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	101	ALA	0	0.006	0.009	24.471	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.075	-0.044	20.925	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	103	LEU	0	0.024	0.026	18.666	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	104	GLY	0	0.037	0.027	20.015	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	105	VAL	0	-0.069	-0.038	20.857	0.001	0.001	0.000	0.000	0.000	0.000
92	A	106	THR	0	-0.068	-0.054	16.734	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	107	LYS	1	0.899	0.968	12.658	0.353	0.353	0.000	0.000	0.000	0.000
94	A	108	PRO	0	0.083	0.056	16.788	0.006	0.006	0.000	0.000	0.000	0.000
95	A	109	GLN	0	-0.002	-0.031	14.478	0.048	0.048	0.000	0.000	0.000	0.000
96	A	110	HIS	0	0.005	-0.012	12.073	0.054	0.054	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.036	0.010	17.342	0.018	0.018	0.000	0.000	0.000	0.000
98	A	112	LEU	0	-0.008	-0.001	20.844	0.015	0.015	0.000	0.000	0.000	0.000
99	A	113	LEU	0	-0.033	-0.013	16.809	0.014	0.014	0.000	0.000	0.000	0.000
100	A	114	LEU	0	0.015	0.005	20.379	0.014	0.014	0.000	0.000	0.000	0.000
101	A	115	ILE	0	-0.013	0.014	22.851	0.012	0.012	0.000	0.000	0.000	0.000
102	A	116	LEU	0	-0.004	-0.006	24.757	0.010	0.010	0.000	0.000	0.000	0.000
103	A	117	VAL	0	-0.038	-0.015	21.258	0.008	0.008	0.000	0.000	0.000	0.000
104	A	118	SER	0	-0.011	0.000	24.673	0.011	0.011	0.000	0.000	0.000	0.000
105	A	119	ILE	0	0.001	0.005	27.158	0.009	0.009	0.000	0.000	0.000	0.000
106	A	120	ASP	-1	-0.824	-0.891	28.982	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	121	PHE	0	-0.033	-0.011	30.544	0.000	0.000	0.000	0.000	0.000	0.000
108	A	122	SER	0	-0.028	-0.005	25.490	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	123	GLY	0	0.001	0.004	26.303	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	124	THR	0	-0.003	-0.016	22.870	0.005	0.005	0.000	0.000	0.000	0.000
111	A	125	GLY	0	0.028	0.021	25.023	0.004	0.004	0.000	0.000	0.000	0.000
112	A	126	ASP	-1	-0.809	-0.904	26.385	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	127	ASP	-1	-0.929	-0.957	23.191	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	128	ILE	0	0.033	0.005	20.666	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	129	GLH	0	-0.021	-0.039	23.217	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.818	0.901	26.003	0.043	0.043	0.000	0.000	0.000	0.000
117	A	131	ARG	1	0.853	0.915	17.327	0.112	0.112	0.000	0.000	0.000	0.000
118	A	132	ALA	0	0.047	0.018	22.843	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	133	LYS	1	0.860	0.911	23.859	0.066	0.066	0.000	0.000	0.000	0.000
120	A	134	ALA	0	-0.059	-0.019	25.350	0.002	0.002	0.000	0.000	0.000	0.000
121	A	135	ILE	0	0.036	0.027	20.193	0.001	0.001	0.000	0.000	0.000	0.000
122	A	136	TYR	0	-0.055	-0.048	24.330	0.001	0.001	0.000	0.000	0.000	0.000
123	A	137	ARG	1	0.948	0.965	26.849	0.060	0.060	0.000	0.000	0.000	0.000
124	A	138	ARG	1	0.815	0.886	21.733	0.121	0.121	0.000	0.000	0.000	0.000
125	A	139	MET	0	-0.001	0.009	25.407	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	140	TYR	0	-0.060	-0.036	27.593	0.003	0.003	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.045	0.015	30.996	0.004	0.004	0.000	0.000	0.000	0.000
128	A	142	HIS	0	-0.023	0.000	27.861	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	143	VAL	0	-0.029	-0.011	30.792	0.002	0.002	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.864	-0.917	33.339	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	145	GLN	0	0.018	0.000	33.369	0.004	0.004	0.000	0.000	0.000	0.000
132	A	146	LEU	0	-0.057	-0.012	33.658	0.002	0.002	0.000	0.000	0.000	0.000
133	A	147	ILE	0	-0.036	-0.027	36.525	0.002	0.002	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.067	0.033	39.191	0.002	0.002	0.000	0.000	0.000	0.000
135	A	149	GLN	0	-0.080	-0.042	39.242	0.003	0.003	0.000	0.000	0.000	0.000
136	A	150	GLY	0	0.052	-0.004	40.699	0.002	0.002	0.000	0.000	0.000	0.000
137	A	151	GLN	0	-0.101	-0.060	42.300	0.002	0.002	0.000	0.000	0.000	0.000
138	A	152	THR	0	-0.058	-0.023	44.355	0.003	0.003	0.000	0.000	0.000	0.000
139	A	153	GLU	-1	-0.834	-0.912	41.839	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	154	GLY	0	-0.021	0.001	46.238	0.001	0.001	0.000	0.000	0.000	0.000
141	A	155	VAL	0	-0.050	-0.016	42.471	0.000	0.000	0.000	0.000	0.000	0.000
142	A	156	PHE	0	-0.070	-0.030	38.751	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	ARG	1	0.857	0.919	44.675	0.043	0.043	0.000	0.000	0.000	0.000
144	A	158	SER	0	0.045	0.008	45.999	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	159	ASP	-1	-0.878	-0.912	48.413	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	160	SER	0	-0.022	-0.033	45.042	0.000	0.000	0.000	0.000	0.000	0.000
147	A	161	GLY	0	0.020	0.025	44.740	0.000	0.000	0.000	0.000	0.000	0.000
148	A	162	SER	0	-0.007	-0.040	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	163	ASP	-1	-0.834	-0.918	39.007	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.863	-0.914	38.951	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	165	LEU	0	-0.002	-0.016	39.954	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.016	0.010	35.451	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	167	SER	0	-0.045	-0.026	35.164	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	168	ILE	0	-0.018	0.002	35.688	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	169	VAL	0	0.007	0.012	32.873	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	170	MET	0	0.002	0.016	27.951	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.003	0.004	31.400	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	172	ALA	0	-0.011	-0.005	33.067	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	173	HIS	0	-0.045	-0.052	28.672	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	174	ASP	-1	-0.805	-0.893	28.200	-0.108	-0.108	0.000	0.000	0.000	0.000
161	A	175	GLY	0	-0.005	-0.005	29.020	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	176	VAL	0	-0.023	-0.017	28.951	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	LEU	0	-0.011	0.003	22.661	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	178	ILE	0	-0.011	-0.016	26.721	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	179	GLU	-1	-0.837	-0.910	28.242	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	180	TRP	0	-0.056	-0.020	21.224	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	181	TYR	0	-0.008	-0.027	20.502	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	182	ARG	1	0.826	0.915	26.451	0.085	0.085	0.000	0.000	0.000	0.000
169	A	183	ARG	1	0.865	0.921	29.864	0.076	0.076	0.000	0.000	0.000	0.000
170	A	184	PRO	0	0.040	0.026	25.991	0.002	0.002	0.000	0.000	0.000	0.000
171	A	185	ASN	0	-0.048	-0.033	27.945	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	186	GLU	-1	-0.898	-0.929	30.158	-0.069	-0.069	0.000	0.000	0.000	0.000
173	A	187	LEU	0	-0.049	-0.005	29.338	0.003	0.003	0.000	0.000	0.000	0.000
174	A	188	THR	0	0.040	0.009	26.492	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	189	GLY	0	0.062	0.017	24.977	0.004	0.004	0.000	0.000	0.000	0.000
176	A	190	LYS	1	0.903	0.945	25.182	0.136	0.136	0.000	0.000	0.000	0.000
177	A	191	THR	0	-0.014	0.019	28.465	0.003	0.003	0.000	0.000	0.000	0.000
178	A	192	LEU	0	0.056	0.014	31.080	0.006	0.006	0.000	0.000	0.000	0.000
179	A	193	THR	0	0.039	0.035	29.559	0.001	0.001	0.000	0.000	0.000	0.000
180	A	194	LYS	1	0.954	0.977	32.087	0.064	0.064	0.000	0.000	0.000	0.000
181	A	195	ALA	0	0.031	0.024	35.437	0.003	0.003	0.000	0.000	0.000	0.000
182	A	196	LEU	0	0.039	0.029	31.507	0.003	0.003	0.000	0.000	0.000	0.000
183	A	197	ARG	1	0.948	0.962	32.518	0.083	0.083	0.000	0.000	0.000	0.000
184	A	198	SER	0	-0.056	-0.052	36.175	0.003	0.003	0.000	0.000	0.000	0.000
185	A	199	VAL	0	-0.007	0.003	39.055	0.003	0.003	0.000	0.000	0.000	0.000
186	A	200	LEU	0	-0.002	0.006	34.669	0.002	0.002	0.000	0.000	0.000	0.000
187	A	201	LEU	0	-0.036	-0.018	38.141	0.001	0.001	0.000	0.000	0.000	0.000
188	A	202	ASN	0	-0.032	-0.030	40.986	0.004	0.004	0.000	0.000	0.000	0.000
189	A	203	GLY	0	0.002	0.033	42.935	0.002	0.002	0.000	0.000	0.000	0.000
190	A	204	LEU	0	-0.023	-0.034	43.035	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	205	ILE	0	-0.029	0.003	46.107	0.001	0.001	0.000	0.000	0.000	0.000
192	A	206	VAL	0	0.040	0.028	49.304	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:15:ALA)