FMO DATABASE

FMODB ID: J3499

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2220382.025772
FMO2-HF: Nuclear repulsion	2145070.588331
FMO2-HF: Total energy	-75311.437441
FMO2-MP2: Total energy	-75535.084041

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.
-9.162	-2.276	1.054	-3.547	-4.392	-0.015

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 : 0.049 / q_NPA : 0.034

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	-0.883	-0.946	2.521	-12.747	-5.961	1.054	-3.519	-4.320	-0.015
4	A	7	LYS	1	0.903	0.941	4.337	1.048	1.148	0.000	-0.028	-0.072	0.000
5	A	8	PRO	0	0.042	0.034	7.181	0.073	0.073	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.029	0.001	8.230	0.166	0.166	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.038	-0.004	11.088	0.131	0.131	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.971	0.987	13.225	0.367	0.367	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.004	-0.007	15.055	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.840	-0.872	17.462	-0.357	-0.357	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.027	-0.023	20.888	0.019	0.019	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.899	0.964	22.903	0.246	0.246	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.021	0.022	26.370	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.040	-0.005	28.456	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.817	-0.892	30.864	-0.121	-0.121	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.816	-0.891	34.100	-0.114	-0.114	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.055	-0.030	36.138	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.029	-0.020	33.034	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.788	0.841	36.118	0.066	0.066	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.006	0.009	39.573	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.771	0.850	36.209	0.073	0.073	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.863	0.922	38.755	0.069	0.069	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.025	0.020	33.309	0.001	0.001	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.832	0.899	31.316	0.117	0.117	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.020	0.005	27.730	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.863	0.923	22.404	0.247	0.247	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.028	-0.021	23.456	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.759	-0.903	17.833	-0.441	-0.441	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.022	-0.040	19.120	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.013	0.023	15.911	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.063	-0.033	16.325	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.024	0.011	19.088	0.015	0.015	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.009	-0.025	22.159	0.010	0.010	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.028	0.004	22.680	0.017	0.017	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.010	-0.010	24.629	0.011	0.011	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.943	0.973	27.773	0.190	0.190	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.081	0.065	28.978	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.770	-0.870	29.044	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.979	0.983	30.987	0.117	0.117	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.014	0.006	31.791	0.008	0.008	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.023	-0.023	28.638	0.005	0.005	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.827	0.909	30.858	0.114	0.114	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.068	-0.024	34.331	0.007	0.007	0.000	0.000	0.000	0.000
44	A	47	LEU	0	0.005	-0.003	29.896	0.007	0.007	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.017	0.016	31.823	0.005	0.005	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.855	-0.920	34.413	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.083	-0.060	37.304	0.008	0.008	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.003	0.016	33.601	0.004	0.004	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.002	0.006	36.658	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.012	-0.012	34.631	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.796	-0.893	37.522	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.855	0.904	37.834	0.021	0.021	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.846	-0.908	38.099	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.823	-0.899	34.060	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.772	-0.824	30.363	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.001	-0.010	28.869	0.003	0.003	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.014	-0.006	22.075	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.811	-0.910	24.962	-0.137	-0.137	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.019	0.004	20.068	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.014	0.001	19.632	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	CYS	0	-0.030	0.002	20.692	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.035	0.023	20.469	0.003	0.003	0.000	0.000	0.000	0.000
63	A	66	TYR	0	-0.083	-0.064	21.234	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.040	0.000	23.196	0.011	0.011	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.044	-0.012	24.920	0.014	0.014	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.035	0.013	26.725	0.010	0.010	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.042	0.004	27.234	0.009	0.009	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.039	-0.027	26.785	0.008	0.008	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.014	-0.006	30.076	0.006	0.006	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.015	-0.004	31.272	0.006	0.006	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.018	0.006	30.691	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.845	-0.895	32.682	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.797	-0.858	36.047	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.096	-0.034	32.607	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.833	0.918	34.425	0.017	0.017	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.032	-0.047	29.781	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.002	0.001	27.042	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.008	0.014	22.297	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.047	0.002	22.090	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.034	0.022	18.485	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.807	-0.922	16.492	-0.314	-0.314	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.092	0.060	10.319	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.031	-0.024	11.659	-0.146	-0.146	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.957	0.953	6.851	0.835	0.835	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.858	0.941	13.442	0.469	0.469	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.009	0.000	15.374	0.048	0.048	0.000	0.000	0.000	0.000
87	A	90	ILE	0	0.005	0.007	15.038	0.034	0.034	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.895	0.957	16.686	0.363	0.363	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.019	-0.010	18.490	0.031	0.031	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.071	0.039	21.388	0.024	0.024	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.891	0.956	17.511	0.217	0.217	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.877	-0.939	21.719	-0.260	-0.260	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.012	-0.010	24.474	0.016	0.016	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.022	0.027	25.255	0.009	0.009	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.880	0.930	26.632	0.123	0.123	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.085	-0.036	27.852	0.006	0.006	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.033	-0.030	30.425	0.008	0.008	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.030	-0.010	32.911	0.007	0.007	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.040	0.019	30.937	0.006	0.006	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.830	-0.917	29.647	-0.096	-0.096	0.000	0.000	0.000	0.000
101	A	104	ASN	0	-0.035	-0.009	31.713	0.002	0.002	0.000	0.000	0.000	0.000
102	A	105	TYR	0	0.031	0.032	32.558	0.005	0.005	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.823	-0.899	28.654	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.009	0.004	26.260	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.755	0.835	22.965	0.024	0.024	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.003	-0.009	19.299	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.013	-0.019	16.542	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	111	HIS	0	-0.038	-0.020	8.674	0.031	0.031	0.000	0.000	0.000	0.000
109	A	112	SER	0	0.022	-0.019	13.580	0.058	0.058	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.886	-0.931	11.470	-0.220	-0.220	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.024	-0.007	13.424	0.051	0.051	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.009	-0.024	17.233	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.854	-0.894	13.564	0.081	0.081	0.000	0.000	0.000	0.000
114	A	117	ASN	0	-0.073	-0.042	14.252	0.063	0.063	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.019	-0.010	16.363	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.820	0.887	19.834	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.794	-0.848	21.683	0.013	0.013	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.828	0.915	23.413	0.022	0.022	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.962	0.983	26.101	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.026	-0.023	23.506	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.011	0.005	29.934	0.007	0.007	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.822	0.897	31.441	0.035	0.035	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.005	0.016	25.753	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.013	0.005	27.305	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.008	-0.020	23.760	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.014	-0.028	25.499	0.014	0.014	0.000	0.000	0.000	0.000
127	A	130	PRO	0	0.012	0.035	23.447	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.042	0.007	19.440	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.020	-0.006	22.380	0.003	0.003	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.911	0.938	20.132	0.271	0.271	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.006	0.021	18.891	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.075	0.057	20.460	0.012	0.012	0.000	0.000	0.000	0.000
133	A	136	LYS	1	0.899	0.919	23.283	0.065	0.065	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.843	-0.925	22.181	-0.063	-0.063	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.053	0.033	18.766	0.010	0.010	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.025	-0.018	21.423	0.006	0.006	0.000	0.000	0.000	0.000
137	A	140	HIS	1	0.841	0.925	24.734	0.040	0.040	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.825	0.874	15.608	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	142	ILE	0	0.007	0.003	21.154	0.005	0.005	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.024	-0.008	23.658	0.004	0.004	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.869	-0.915	25.724	0.016	0.016	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.730	-0.835	20.337	0.021	0.021	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.030	0.018	24.715	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.875	0.932	26.735	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.871	-0.923	24.157	0.050	0.050	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.008	-0.001	22.715	0.003	0.003	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.034	-0.001	27.340	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.833	0.908	30.598	0.015	0.015	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.837	-0.931	33.565	0.009	0.009	0.000	0.000	0.000	0.000
150	A	153	ASN	0	-0.007	-0.009	36.706	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.036	0.045	34.421	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.844	-0.937	34.021	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.009	0.017	27.551	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	TRP	0	-0.002	-0.016	30.662	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.004	-0.003	28.524	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.023	-0.004	29.817	0.005	0.005	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.022	0.012	29.351	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	161	GLN	0	0.005	0.010	31.341	0.003	0.003	0.000	0.000	0.000	0.000
159	A	162	THR	0	-0.008	-0.037	33.650	0.007	0.007	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.949	0.968	36.405	0.072	0.072	0.000	0.000	0.000	0.000
161	A	164	GLN	0	0.093	0.030	36.663	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.029	0.029	33.085	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.064	0.029	33.360	0.004	0.004	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.907	0.948	34.913	0.052	0.052	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.048	-0.016	32.833	0.004	0.004	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.021	0.025	28.570	0.004	0.004	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.050	0.020	32.359	0.005	0.005	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.923	0.960	35.516	0.034	0.034	0.000	0.000	0.000	0.000
169	A	172	TYR	0	0.033	-0.009	28.386	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	MET	0	-0.020	-0.001	31.612	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.867	0.920	33.458	0.018	0.018	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.888	-0.930	34.334	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.010	0.023	29.998	0.004	0.004	0.000	0.000	0.000	0.000
174	A	177	PHE	0	-0.021	-0.023	30.478	0.005	0.005	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.016	0.030	35.505	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	ASN	0	-0.057	-0.035	37.878	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.025	0.002	36.145	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.812	-0.893	38.198	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.074	-0.060	38.350	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.032	0.030	37.853	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	THR	0	0.011	0.014	38.552	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.021	-0.023	39.343	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.999	1.000	39.542	0.073	0.073	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.028	0.013	38.831	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.019	0.016	38.044	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.069	-0.019	31.413	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.921	0.959	35.333	0.061	0.061	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.028	0.029	34.578	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.082	-0.043	33.348	0.005	0.005	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.854	0.940	33.840	0.031	0.031	0.000	0.000	0.000	0.000
191	A	194	SER	0	0.014	-0.020	33.921	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.846	0.921	34.746	0.016	0.016	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.817	0.913	31.499	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.013	0.013	35.817	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PHE)