FMO DATABASE

FMODB ID: N1ZGQ

Calculation Name: 1DUS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DUS

Chain ID: A

ChEMBL ID:

UniProt ID: Q58292

Base Structure: X-ray

Registration Date: 2023-03-13

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2219727.362194
FMO2-HF: Nuclear repulsion	2144416.459244
FMO2-HF: Total energy	-75310.90295
FMO2-MP2: Total energy	-75534.633688

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:4:PHE)

Summations of interaction energy for fragment #1(A:4:PHE)

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.
-9.736	-2.45	1.491	-3.937	-4.839	-0.014

Interaction energy analysis for fragmet #1(A:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.038

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	6	GLU	-1	-0.889	-0.955	2.489	-14.264	-7.082	1.491	-3.907	-4.766	-0.014
4	A	7	LYS	1	0.890	0.938	4.241	1.394	1.498	0.000	-0.030	-0.073	0.000
5	A	8	PRO	0	0.035	0.016	7.565	0.055	0.055	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.036	0.018	8.736	0.174	0.174	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.016	-0.001	11.223	0.161	0.161	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.960	0.988	13.479	0.421	0.421	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.010	-0.002	15.372	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.850	-0.875	17.705	-0.390	-0.390	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.029	-0.029	21.131	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.916	0.973	23.349	0.259	0.259	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.014	0.016	26.796	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.040	-0.007	28.814	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.811	-0.894	31.202	-0.124	-0.124	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.816	-0.899	34.058	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.040	-0.022	35.911	0.003	0.003	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.034	-0.017	32.442	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.793	0.859	35.552	0.046	0.046	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.001	0.005	38.944	0.003	0.003	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.761	0.841	35.850	0.056	0.056	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.865	0.926	37.838	0.062	0.062	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.047	0.034	32.549	0.000	0.000	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.854	0.913	31.459	0.124	0.124	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.005	-0.001	27.441	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.860	0.919	22.573	0.280	0.280	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.041	-0.029	23.738	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.735	-0.896	18.000	-0.510	-0.510	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.047	-0.058	19.517	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.006	0.016	16.303	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.073	-0.045	16.669	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.013	0.002	19.339	0.015	0.015	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.039	-0.037	21.768	0.011	0.011	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.084	0.036	22.854	0.019	0.019	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.024	-0.025	24.827	0.012	0.012	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.953	0.977	28.081	0.186	0.186	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.063	0.058	28.995	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.781	-0.891	28.066	-0.121	-0.121	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.962	0.978	30.038	0.114	0.114	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.027	0.013	31.072	0.009	0.009	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.004	-0.031	28.044	0.007	0.007	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.810	0.894	30.268	0.112	0.112	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.063	-0.018	33.643	0.007	0.007	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.002	-0.001	29.320	0.007	0.007	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.018	0.004	31.126	0.006	0.006	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.852	-0.914	33.686	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.097	-0.071	36.635	0.008	0.008	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.002	0.021	33.107	0.005	0.005	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.003	0.007	36.082	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.031	-0.023	34.039	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.805	-0.916	37.219	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.892	0.940	37.392	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.866	-0.926	37.744	0.009	0.009	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.840	-0.900	33.737	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.757	-0.816	30.032	0.021	0.021	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.021	-0.029	28.574	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.001	-0.002	21.691	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.826	-0.917	24.549	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.002	-0.017	19.547	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.025	0.008	18.833	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	64	CYS	0	-0.018	-0.005	19.892	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.023	0.018	19.650	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	66	TYR	0	-0.081	-0.064	20.557	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.046	0.006	22.533	0.006	0.006	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.049	-0.006	24.543	0.013	0.013	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.038	0.011	26.146	0.008	0.008	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.043	0.008	26.658	0.009	0.009	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.044	-0.028	26.449	0.006	0.006	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.015	-0.011	29.570	0.005	0.005	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.001	-0.003	30.726	0.006	0.006	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.016	0.017	30.336	0.007	0.007	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.866	-0.909	32.195	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.799	-0.856	35.387	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.085	-0.031	32.028	0.005	0.005	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.829	0.927	33.999	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.026	-0.040	29.515	0.001	0.001	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.014	0.009	26.504	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.020	0.010	21.969	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.033	0.008	21.755	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.032	0.012	17.855	0.005	0.005	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.795	-0.898	15.832	-0.272	-0.272	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.083	0.057	10.041	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.033	-0.017	11.068	-0.174	-0.174	0.000	0.000	0.000	0.000
84	A	87	ARG	1	1.023	0.989	6.214	0.970	0.970	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.844	0.928	12.676	0.542	0.542	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.019	0.004	15.420	0.052	0.052	0.000	0.000	0.000	0.000
87	A	90	ILE	0	0.016	0.018	14.564	0.038	0.038	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.886	0.951	16.551	0.437	0.437	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.012	-0.011	18.446	0.029	0.029	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.058	0.037	20.615	0.026	0.026	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.932	0.961	17.256	0.183	0.183	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.866	-0.925	21.319	-0.290	-0.290	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.017	0.001	24.540	0.013	0.013	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.035	0.038	24.768	0.011	0.011	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.855	0.914	26.448	0.118	0.118	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.092	-0.041	28.046	0.005	0.005	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.039	-0.035	29.950	0.008	0.008	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.028	0.000	32.879	0.007	0.007	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.042	0.021	30.535	0.007	0.007	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.832	-0.920	29.686	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	104	ASN	0	-0.041	-0.008	31.791	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	TYR	0	0.022	0.024	32.167	0.005	0.005	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.888	-0.936	28.840	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.017	0.000	25.689	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.753	0.836	22.610	-0.052	-0.052	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.020	-0.018	18.845	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.041	-0.028	16.443	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	111	HIS	0	-0.070	-0.040	8.397	0.044	0.044	0.000	0.000	0.000	0.000
109	A	112	SER	0	0.020	-0.027	13.526	0.091	0.091	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.866	-0.916	11.055	0.049	0.049	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.030	-0.008	13.091	0.043	0.043	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.041	-0.038	16.814	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.861	-0.911	13.165	0.356	0.356	0.000	0.000	0.000	0.000
114	A	117	ASN	0	-0.056	-0.028	14.238	0.063	0.063	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.023	-0.004	16.405	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.855	0.918	19.910	-0.194	-0.194	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.783	-0.843	21.831	0.103	0.103	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.899	0.957	23.484	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.963	0.991	25.955	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.009	-0.022	23.295	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.012	0.005	29.584	0.009	0.009	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.854	0.910	30.984	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.003	0.025	25.363	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.000	-0.006	27.151	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.007	-0.028	23.369	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.009	-0.004	25.145	0.012	0.012	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.015	0.003	23.077	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.041	0.023	19.139	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.020	-0.015	22.101	0.017	0.017	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.938	0.952	20.528	0.256	0.256	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.008	0.019	18.796	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.069	0.050	20.187	0.020	0.020	0.000	0.000	0.000	0.000
133	A	136	LYS	1	0.917	0.922	23.130	0.022	0.022	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.855	-0.923	21.746	0.019	0.019	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.046	0.025	18.452	0.014	0.014	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.029	-0.013	21.082	0.004	0.004	0.000	0.000	0.000	0.000
137	A	140	HIS	1	0.869	0.926	24.321	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.850	0.911	15.514	-0.196	-0.196	0.000	0.000	0.000	0.000
139	A	142	ILE	0	0.011	0.010	20.956	0.006	0.006	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.028	-0.014	23.480	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.875	-0.933	25.861	0.092	0.092	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.730	-0.841	20.091	0.172	0.172	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.022	0.013	24.602	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.876	0.932	26.205	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.892	-0.946	24.396	0.145	0.145	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.024	-0.008	22.544	0.005	0.005	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.048	0.000	27.207	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.813	0.900	30.498	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.833	-0.925	33.445	0.052	0.052	0.000	0.000	0.000	0.000
150	A	153	ASN	0	-0.035	-0.021	36.748	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.055	0.041	33.756	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.839	-0.934	33.494	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.019	0.000	26.970	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	TRP	0	-0.012	-0.019	30.347	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.017	0.002	27.983	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.033	-0.002	29.281	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.023	0.002	29.030	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.025	-0.008	30.654	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	THR	0	-0.045	-0.053	33.067	0.007	0.007	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.957	0.981	35.672	0.055	0.055	0.000	0.000	0.000	0.000
161	A	164	GLN	0	0.111	0.039	36.258	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.036	0.035	32.767	0.005	0.005	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.066	0.033	32.733	0.005	0.005	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.918	0.957	34.350	0.031	0.031	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.067	-0.023	32.873	0.005	0.005	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.047	0.025	28.262	0.006	0.006	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.049	0.025	32.158	0.006	0.006	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.924	0.955	35.257	0.005	0.005	0.000	0.000	0.000	0.000
169	A	172	TYR	0	-0.005	-0.006	28.229	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	173	MET	0	0.008	0.002	31.308	0.003	0.003	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.860	0.924	33.250	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.885	-0.935	34.262	0.030	0.030	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.008	0.020	30.122	0.004	0.004	0.000	0.000	0.000	0.000
174	A	177	PHE	0	-0.022	-0.024	30.360	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.011	0.030	35.317	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	ASN	0	-0.053	-0.035	37.755	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.024	0.009	35.773	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.802	-0.873	37.884	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.066	-0.049	38.060	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.021	0.016	37.698	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	THR	0	0.026	0.016	38.179	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.021	-0.020	38.736	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.996	0.999	38.914	0.060	0.060	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.041	0.021	38.338	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.013	0.008	37.722	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.018	0.008	31.154	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.947	0.970	34.753	0.038	0.038	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.038	0.031	34.075	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.076	-0.033	32.887	0.004	0.004	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.888	0.943	33.631	0.004	0.004	0.000	0.000	0.000	0.000
191	A	194	SER	0	-0.001	-0.025	33.523	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.839	0.920	34.538	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.821	0.912	31.448	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.003	0.008	35.696	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:4:PHE)