FMO DATABASE

FMODB ID: 2N7KR

Calculation Name: 1UDD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UDD

Chain ID: A

ChEMBL ID:

UniProt ID: O58873

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	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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2804359.223105
FMO2-HF: Nuclear repulsion	2716836.045087
FMO2-HF: Total energy	-87523.178017
FMO2-MP2: Total energy	-87780.938486

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-3.942	-1.791	-0.023	-1.019	-1.108	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.010

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].
3	A	3	VAL	0	0.019	0.047	3.806	-2.836	-0.685	-0.023	-1.019	-1.108
4	A	4	MET	0	-0.020	-0.024	6.171	0.015	0.015	0.000	0.000	0.000
5	A	5	ILE	0	-0.027	-0.017	9.808	0.148	0.148	0.000	0.000	0.000
6	A	6	THR	0	-0.031	-0.091	12.629	0.034	0.034	0.000	0.000	0.000
7	A	7	ASP	-1	-0.780	-0.872	9.365	0.674	0.674	0.000	0.000	0.000
8	A	8	LYS	1	0.830	0.919	9.060	-1.225	-1.225	0.000	0.000	0.000
9	A	9	LEU	0	0.004	0.020	11.830	-0.039	-0.039	0.000	0.000	0.000
10	A	10	ARG	1	0.986	1.020	14.546	-0.333	-0.333	0.000	0.000	0.000
11	A	11	ARG	1	0.882	0.925	8.061	-1.228	-1.228	0.000	0.000	0.000
12	A	12	ASP	-1	-0.808	-0.882	13.809	0.737	0.737	0.000	0.000	0.000
13	A	13	SER	0	-0.067	-0.042	15.902	-0.054	-0.054	0.000	0.000	0.000
14	A	14	GLU	-1	-0.910	-0.955	15.039	0.387	0.387	0.000	0.000	0.000
15	A	15	GLN	0	-0.031	-0.022	19.188	-0.054	-0.054	0.000	0.000	0.000
16	A	16	ILE	0	-0.017	-0.016	22.213	-0.021	-0.021	0.000	0.000	0.000
17	A	17	TRP	0	0.050	0.012	21.384	-0.017	-0.017	0.000	0.000	0.000
18	A	18	LYS	1	0.938	0.996	23.195	-0.182	-0.182	0.000	0.000	0.000
19	A	19	LYS	1	0.924	0.954	24.712	-0.192	-0.192	0.000	0.000	0.000
20	A	20	ILE	0	0.004	0.008	25.558	-0.012	-0.012	0.000	0.000	0.000
21	A	21	PHE	0	-0.039	-0.017	22.052	-0.007	-0.007	0.000	0.000	0.000
22	A	22	GLU	-1	-0.924	-0.970	27.851	0.120	0.120	0.000	0.000	0.000
23	A	23	HIS	0	-0.008	-0.007	30.412	-0.009	-0.009	0.000	0.000	0.000
24	A	24	PRO	0	0.007	0.002	32.867	-0.005	-0.005	0.000	0.000	0.000
25	A	25	PHE	0	0.053	0.023	36.113	-0.005	-0.005	0.000	0.000	0.000
26	A	26	VAL	0	0.044	0.034	30.668	-0.005	-0.005	0.000	0.000	0.000
27	A	27	VAL	0	-0.016	-0.016	32.468	-0.006	-0.006	0.000	0.000	0.000
28	A	28	GLN	0	-0.002	-0.027	34.536	-0.008	-0.008	0.000	0.000	0.000
29	A	29	LEU	0	-0.033	0.010	36.030	-0.006	-0.006	0.000	0.000	0.000
30	A	30	TYR	0	0.035	-0.002	31.950	-0.005	-0.005	0.000	0.000	0.000
31	A	31	SER	0	-0.012	-0.005	35.851	-0.004	-0.004	0.000	0.000	0.000
32	A	32	GLY	0	0.008	-0.013	37.891	-0.005	-0.005	0.000	0.000	0.000
33	A	33	THR	0	-0.077	-0.038	40.595	-0.003	-0.003	0.000	0.000	0.000
34	A	34	LEU	0	-0.024	0.008	39.708	-0.001	-0.001	0.000	0.000	0.000
35	A	35	PRO	0	0.013	-0.001	42.266	-0.003	-0.003	0.000	0.000	0.000
36	A	36	LEU	0	0.060	0.024	45.260	0.002	0.002	0.000	0.000	0.000
37	A	37	GLU	-1	-0.854	-0.936	46.600	0.048	0.048	0.000	0.000	0.000
38	A	38	LYS	1	0.855	0.936	42.678	-0.066	-0.066	0.000	0.000	0.000
39	A	39	PHE	0	0.030	0.013	39.111	0.003	0.003	0.000	0.000	0.000
40	A	40	LYS	1	0.965	1.000	42.890	-0.043	-0.043	0.000	0.000	0.000
41	A	41	PHE	0	0.011	0.021	42.578	0.001	0.001	0.000	0.000	0.000
42	A	42	TYR	0	-0.005	-0.026	35.085	0.000	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.081	0.032	40.929	0.002	0.002	0.000	0.000	0.000
44	A	44	LEU	0	-0.018	0.005	42.094	0.001	0.001	0.000	0.000	0.000
45	A	45	GLN	0	-0.033	-0.008	40.676	0.005	0.005	0.000	0.000	0.000
46	A	46	ASP	-1	-0.808	-0.914	37.919	0.088	0.088	0.000	0.000	0.000
47	A	47	PHE	0	0.002	0.023	39.669	0.002	0.002	0.000	0.000	0.000
48	A	48	ASN	0	-0.016	-0.038	39.868	-0.002	-0.002	0.000	0.000	0.000
49	A	49	TYR	0	0.026	-0.011	31.151	0.005	0.005	0.000	0.000	0.000
50	A	50	LEU	0	0.059	0.038	36.627	0.004	0.004	0.000	0.000	0.000
51	A	51	VAL	0	-0.008	-0.004	38.074	0.001	0.001	0.000	0.000	0.000
52	A	52	GLY	0	-0.013	-0.023	37.317	0.001	0.001	0.000	0.000	0.000
53	A	53	LEU	0	0.044	-0.022	30.912	0.007	0.007	0.000	0.000	0.000
54	A	54	THR	0	0.010	0.005	34.288	0.002	0.002	0.000	0.000	0.000
55	A	55	ARG	1	0.902	0.951	36.719	-0.078	-0.078	0.000	0.000	0.000
56	A	56	ALA	0	0.000	0.000	32.224	0.000	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.033	0.017	30.286	0.005	0.005	0.000	0.000	0.000
58	A	58	ALA	0	0.029	0.031	33.261	-0.002	-0.002	0.000	0.000	0.000
59	A	59	VAL	0	0.005	0.018	33.524	-0.002	-0.002	0.000	0.000	0.000
60	A	60	ILE	0	-0.015	0.011	28.198	0.002	0.002	0.000	0.000	0.000
61	A	61	SER	0	-0.063	-0.045	31.525	-0.003	-0.003	0.000	0.000	0.000
62	A	62	SER	0	-0.090	-0.073	33.167	-0.004	-0.004	0.000	0.000	0.000
63	A	63	LYS	1	0.826	0.911	31.102	-0.131	-0.131	0.000	0.000	0.000
64	A	64	ALA	0	-0.053	-0.009	29.590	0.003	0.003	0.000	0.000	0.000
65	A	65	GLU	-1	-0.860	-0.916	28.878	0.061	0.061	0.000	0.000	0.000
66	A	66	TYR	0	-0.007	0.013	30.647	0.002	0.002	0.000	0.000	0.000
67	A	67	PRO	0	0.003	-0.025	29.112	-0.001	-0.001	0.000	0.000	0.000
68	A	68	LEU	0	0.022	0.014	25.547	0.002	0.002	0.000	0.000	0.000
69	A	69	MET	0	0.002	-0.014	29.212	0.001	0.001	0.000	0.000	0.000
70	A	70	ALA	0	-0.014	-0.012	32.418	0.000	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.944	-0.969	26.886	0.078	0.078	0.000	0.000	0.000
72	A	72	LEU	0	-0.012	-0.030	28.046	0.004	0.004	0.000	0.000	0.000
73	A	73	ILE	0	-0.013	-0.003	31.878	0.002	0.002	0.000	0.000	0.000
74	A	74	GLU	-1	-0.930	-0.955	33.885	0.045	0.045	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.010	29.333	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.024	-0.018	33.635	0.001	0.001	0.000	0.000	0.000
77	A	77	ARG	1	0.915	0.961	35.972	-0.046	-0.046	0.000	0.000	0.000
78	A	78	ASP	-1	-0.857	-0.940	35.707	0.052	0.052	0.000	0.000	0.000
79	A	79	GLU	-1	-0.908	-0.955	34.811	0.083	0.083	0.000	0.000	0.000
80	A	80	VAL	0	-0.079	-0.045	37.563	-0.002	-0.002	0.000	0.000	0.000
81	A	81	THR	0	-0.059	-0.029	40.736	-0.005	-0.005	0.000	0.000	0.000
82	A	82	VAL	0	0.029	0.008	38.873	-0.001	-0.001	0.000	0.000	0.000
83	A	83	GLU	-1	-0.881	-0.948	36.444	0.061	0.061	0.000	0.000	0.000
84	A	84	VAL	0	-0.005	0.017	39.772	0.000	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.970	-0.984	43.007	0.036	0.036	0.000	0.000	0.000
86	A	86	ASN	0	-0.065	-0.035	39.042	-0.006	-0.006	0.000	0.000	0.000
87	A	87	TYR	0	-0.014	-0.024	41.422	-0.002	-0.002	0.000	0.000	0.000
88	A	88	VAL	0	0.005	-0.001	42.879	-0.001	-0.001	0.000	0.000	0.000
89	A	89	LYS	1	0.897	0.947	44.881	-0.037	-0.037	0.000	0.000	0.000
90	A	90	LEU	0	-0.002	0.007	40.950	-0.002	-0.002	0.000	0.000	0.000
91	A	91	LEU	0	-0.004	-0.010	44.882	-0.001	-0.001	0.000	0.000	0.000
92	A	92	LYS	1	0.980	1.002	47.217	-0.033	-0.033	0.000	0.000	0.000
93	A	93	GLH	0	-0.126	-0.075	45.059	0.000	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.057	-0.027	44.617	0.000	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.977	-0.981	49.194	0.036	0.036	0.000	0.000	0.000
96	A	96	LEU	0	-0.051	-0.021	47.913	0.001	0.001	0.000	0.000	0.000
97	A	97	THR	0	-0.016	-0.042	51.164	-0.001	-0.001	0.000	0.000	0.000
98	A	98	LEU	0	0.018	-0.008	47.409	0.002	0.002	0.000	0.000	0.000
99	A	99	GLU	-1	-0.933	-0.963	49.620	0.040	0.040	0.000	0.000	0.000
100	A	100	ASP	-1	-0.816	-0.878	50.645	0.045	0.045	0.000	0.000	0.000
101	A	101	ALA	0	-0.003	0.008	45.939	0.002	0.002	0.000	0.000	0.000
102	A	102	ILE	0	-0.059	-0.034	47.566	0.002	0.002	0.000	0.000	0.000
103	A	103	LYS	1	0.890	0.939	48.865	-0.043	-0.043	0.000	0.000	0.000
104	A	104	THR	0	-0.046	-0.017	46.218	0.000	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.963	-0.970	47.032	0.067	0.067	0.000	0.000	0.000
106	A	106	PRO	0	-0.031	-0.015	42.410	0.002	0.002	0.000	0.000	0.000
107	A	107	THR	0	0.046	-0.017	40.794	0.002	0.002	0.000	0.000	0.000
108	A	108	LEU	0	0.026	0.004	39.455	0.003	0.003	0.000	0.000	0.000
109	A	109	VAL	0	-0.018	-0.023	35.573	0.004	0.004	0.000	0.000	0.000
110	A	110	ASN	0	0.002	0.014	36.669	0.010	0.010	0.000	0.000	0.000
111	A	111	SER	0	0.041	0.018	37.527	0.002	0.002	0.000	0.000	0.000
112	A	112	ALA	0	0.016	0.010	36.112	0.003	0.003	0.000	0.000	0.000
113	A	113	TYR	0	-0.088	-0.077	29.395	0.012	0.012	0.000	0.000	0.000
114	A	114	MET	0	0.011	0.035	33.339	0.006	0.006	0.000	0.000	0.000
115	A	115	ASP	-1	-0.893	-0.944	35.153	0.106	0.106	0.000	0.000	0.000
116	A	116	PHE	0	-0.063	-0.033	26.543	0.007	0.007	0.000	0.000	0.000
117	A	117	MET	0	-0.026	0.040	30.600	0.011	0.011	0.000	0.000	0.000
118	A	118	LEU	0	0.033	0.019	31.666	0.003	0.003	0.000	0.000	0.000
119	A	119	ALA	0	-0.003	-0.008	33.310	0.001	0.001	0.000	0.000	0.000
120	A	120	THR	0	-0.111	-0.089	26.971	0.008	0.008	0.000	0.000	0.000
121	A	121	ALA	0	0.010	0.011	29.465	0.006	0.006	0.000	0.000	0.000
122	A	122	TYR	0	-0.028	-0.005	30.912	-0.001	-0.001	0.000	0.000	0.000
123	A	123	LYS	1	0.926	0.955	29.995	-0.172	-0.172	0.000	0.000	0.000
124	A	124	GLY	0	0.005	0.022	27.416	0.004	0.004	0.000	0.000	0.000
125	A	125	ASN	0	-0.008	-0.026	22.982	-0.007	-0.007	0.000	0.000	0.000
126	A	126	ILE	0	0.155	0.039	24.334	0.008	0.008	0.000	0.000	0.000
127	A	127	ILE	0	-0.011	0.024	19.356	0.003	0.003	0.000	0.000	0.000
128	A	128	GLU	-1	-0.872	-0.930	22.692	0.260	0.260	0.000	0.000	0.000
129	A	129	GLY	0	0.042	0.027	23.946	0.002	0.002	0.000	0.000	0.000
130	A	130	LEU	0	0.061	0.015	23.791	0.001	0.001	0.000	0.000	0.000
131	A	131	THR	0	-0.057	-0.048	20.361	0.015	0.015	0.000	0.000	0.000
132	A	132	ALA	0	-0.048	-0.043	22.787	0.010	0.010	0.000	0.000	0.000
133	A	133	LEU	0	0.025	0.010	25.863	-0.008	-0.008	0.000	0.000	0.000
134	A	134	LEU	0	-0.037	0.007	19.121	-0.004	-0.004	0.000	0.000	0.000
135	A	135	PRO	0	-0.027	-0.012	22.839	-0.005	-0.005	0.000	0.000	0.000
136	A	136	CYS	0	0.045	0.055	24.378	-0.007	-0.007	0.000	0.000	0.000
137	A	137	PHE	0	0.074	0.020	25.550	-0.004	-0.004	0.000	0.000	0.000
138	A	138	TRP	0	-0.067	-0.045	15.873	0.005	0.005	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.027	23.583	-0.008	-0.008	0.000	0.000	0.000
140	A	140	TYR	0	0.058	0.041	24.976	-0.011	-0.011	0.000	0.000	0.000
141	A	141	ALA	0	0.014	0.011	24.652	-0.010	-0.010	0.000	0.000	0.000
142	A	142	GLU	-1	-0.933	-0.970	20.354	0.191	0.191	0.000	0.000	0.000
143	A	143	ILE	0	-0.033	-0.007	24.111	-0.006	-0.006	0.000	0.000	0.000
144	A	144	ALA	0	0.013	0.009	27.333	-0.008	-0.008	0.000	0.000	0.000
145	A	145	GLU	-1	-0.896	-0.958	22.779	0.077	0.077	0.000	0.000	0.000
146	A	146	TYR	0	-0.049	-0.031	24.210	-0.010	-0.010	0.000	0.000	0.000
147	A	147	HIS	0	-0.043	-0.023	26.494	-0.013	-0.013	0.000	0.000	0.000
148	A	148	LYS	1	0.913	0.964	25.695	-0.071	-0.071	0.000	0.000	0.000
149	A	149	ASP	-1	-0.972	-0.997	30.353	0.056	0.056	0.000	0.000	0.000
150	A	150	LYS	1	0.952	0.965	31.792	-0.080	-0.080	0.000	0.000	0.000
151	A	151	LEU	0	0.009	0.034	33.065	-0.003	-0.003	0.000	0.000	0.000
152	A	152	ARG	1	0.824	0.918	30.492	-0.042	-0.042	0.000	0.000	0.000
153	A	153	ASP	-1	-0.927	-0.971	36.311	0.028	0.028	0.000	0.000	0.000
154	A	154	ASN	0	0.000	0.048	38.374	-0.004	-0.004	0.000	0.000	0.000
155	A	155	PRO	0	0.041	0.017	40.172	-0.002	-0.002	0.000	0.000	0.000
156	A	156	ILE	0	0.005	0.010	43.195	-0.003	-0.003	0.000	0.000	0.000
157	A	157	LYS	1	0.942	0.961	42.580	-0.027	-0.027	0.000	0.000	0.000
158	A	158	ILE	0	0.078	0.047	42.545	0.001	0.001	0.000	0.000	0.000
159	A	159	TYR	0	-0.011	-0.005	39.526	0.003	0.003	0.000	0.000	0.000
160	A	160	ARG	1	0.868	0.932	38.266	-0.033	-0.033	0.000	0.000	0.000
161	A	161	GLU	-1	-0.957	-0.978	37.733	0.040	0.040	0.000	0.000	0.000
162	A	162	TRP	0	0.039	0.013	33.865	0.001	0.001	0.000	0.000	0.000
163	A	163	GLY	0	0.062	0.022	34.466	0.004	0.004	0.000	0.000	0.000
164	A	164	LYS	1	0.878	0.921	33.089	-0.039	-0.039	0.000	0.000	0.000
165	A	165	VAL	0	0.040	0.039	32.911	-0.001	-0.001	0.000	0.000	0.000
166	A	166	TYR	0	0.030	0.020	29.221	0.002	0.002	0.000	0.000	0.000
167	A	167	LEU	0	-0.055	-0.020	27.885	0.005	0.005	0.000	0.000	0.000
168	A	168	SER	0	-0.038	-0.012	28.603	-0.005	-0.005	0.000	0.000	0.000
169	A	169	ASN	0	0.051	0.006	27.048	0.010	0.010	0.000	0.000	0.000
170	A	170	GLU	-1	-0.900	-0.952	26.989	0.044	0.044	0.000	0.000	0.000
171	A	171	TYR	0	0.002	-0.004	27.182	0.004	0.004	0.000	0.000	0.000
172	A	172	LEU	0	0.033	0.010	23.525	0.013	0.013	0.000	0.000	0.000
173	A	173	ASN	0	-0.018	-0.020	23.319	0.017	0.017	0.000	0.000	0.000
174	A	174	LEU	0	-0.041	-0.001	24.007	0.004	0.004	0.000	0.000	0.000
175	A	175	VAL	0	0.038	0.021	21.647	0.011	0.011	0.000	0.000	0.000
176	A	176	GLY	0	-0.030	-0.013	19.957	0.020	0.020	0.000	0.000	0.000
177	A	177	ARG	1	0.948	0.962	19.937	-0.059	-0.059	0.000	0.000	0.000
178	A	178	LEU	0	0.025	0.026	21.923	0.008	0.008	0.000	0.000	0.000
179	A	179	ARG	1	0.931	0.966	16.922	-0.212	-0.212	0.000	0.000	0.000
180	A	180	LYS	1	0.965	0.998	17.266	-0.025	-0.025	0.000	0.000	0.000
181	A	181	ILE	0	-0.002	0.005	18.163	0.006	0.006	0.000	0.000	0.000
182	A	182	ILE	0	0.012	-0.002	17.075	0.010	0.010	0.000	0.000	0.000
183	A	183	ASP	-1	-0.740	-0.825	13.921	0.435	0.435	0.000	0.000	0.000
184	A	184	SER	0	-0.130	-0.032	14.227	-0.003	-0.003	0.000	0.000	0.000
185	A	185	SER	0	-0.025	-0.033	16.386	-0.015	-0.015	0.000	0.000	0.000
186	A	186	GLY	0	0.010	-0.004	15.017	0.012	0.012	0.000	0.000	0.000
187	A	187	HIS	0	0.007	-0.004	9.054	0.219	0.219	0.000	0.000	0.000
188	A	188	SER	0	-0.015	-0.005	12.681	0.106	0.106	0.000	0.000	0.000
189	A	189	GLY	0	0.065	0.018	15.165	-0.028	-0.028	0.000	0.000	0.000
190	A	190	TYR	0	0.012	-0.031	13.801	-0.005	-0.005	0.000	0.000	0.000
191	A	191	ASP	-1	-0.824	-0.920	15.872	0.590	0.590	0.000	0.000	0.000
192	A	192	ARG	1	0.747	0.910	17.949	-0.352	-0.352	0.000	0.000	0.000
193	A	193	LEU	0	0.073	0.028	16.934	-0.024	-0.024	0.000	0.000	0.000
194	A	194	ARG	1	0.914	0.973	15.960	-0.553	-0.553	0.000	0.000	0.000
195	A	195	ARG	1	0.922	0.950	18.571	-0.348	-0.348	0.000	0.000	0.000
196	A	196	ILE	0	0.009	0.036	22.154	-0.022	-0.022	0.000	0.000	0.000
197	A	197	PHE	0	0.087	0.036	19.819	-0.018	-0.018	0.000	0.000	0.000
198	A	198	ILE	0	-0.018	-0.011	19.238	-0.021	-0.021	0.000	0.000	0.000
199	A	199	THR	0	-0.085	-0.043	22.643	-0.023	-0.023	0.000	0.000	0.000
200	A	200	GLY	0	0.059	0.025	25.397	-0.016	-0.016	0.000	0.000	0.000
201	A	201	SER	0	0.020	0.005	22.940	-0.011	-0.011	0.000	0.000	0.000
202	A	202	LYS	1	0.909	0.943	25.431	-0.234	-0.234	0.000	0.000	0.000
203	A	203	PHE	0	0.011	0.013	27.973	-0.012	-0.012	0.000	0.000	0.000
204	A	204	GLU	-1	-0.716	-0.813	27.476	0.134	0.134	0.000	0.000	0.000
205	A	205	LEU	0	-0.045	-0.016	28.299	-0.009	-0.009	0.000	0.000	0.000
206	A	206	ALA	0	-0.042	-0.027	30.546	-0.010	-0.010	0.000	0.000	0.000
207	A	207	PHE	0	0.028	0.016	33.036	-0.008	-0.008	0.000	0.000	0.000
208	A	208	TRP	0	0.048	0.028	30.448	-0.012	-0.012	0.000	0.000	0.000
209	A	209	GLU	-1	-0.895	-0.937	34.739	0.095	0.095	0.000	0.000	0.000
210	A	210	MET	0	-0.050	0.012	36.539	-0.009	-0.009	0.000	0.000	0.000
211	A	211	ALA	0	0.052	0.031	38.168	-0.006	-0.006	0.000	0.000	0.000
212	A	212	TRP	0	-0.085	-0.047	38.529	-0.007	-0.007	0.000	0.000	0.000
213	A	213	ARG	1	0.833	0.908	39.648	-0.094	-0.094	0.000	0.000	0.000
214	A	214	GLY	0	0.006	0.029	42.541	-0.004	-0.004	0.000	0.000	0.000
215	A	215	GLY	0	-0.025	-0.013	42.245	-0.001	-0.001	0.000	0.000	0.000

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