FMO DATABASE

FMODB ID: 9G5L2

Calculation Name: 1QHL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QHL

Chain ID: A

ChEMBL ID:

UniProt ID: P22523

Base Structure: X-ray

Registration Date: 2023-06-21

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2389703.016894
FMO2-HF: Nuclear repulsion	2310431.653786
FMO2-HF: Total energy	-79271.363108
FMO2-MP2: Total energy	-79503.939366

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:ARG)

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

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.
28.114	39.105	20.51	-13.834	-17.665	-0.104

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.888 / q_NPA : 0.918

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	LYS	1	0.932	0.950	3.495	22.258	24.046	0.007	-0.935	-0.860	0.000
4	A	7	PHE	0	0.025	0.010	6.232	2.617	2.617	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.830	0.906	8.456	19.493	19.493	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.004	-0.014	11.879	1.359	1.359	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.006	0.018	14.563	-0.505	-0.505	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.009	0.000	16.705	0.813	0.813	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.024	-0.003	20.122	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.013	-0.012	23.310	0.331	0.331	0.000	0.000	0.000	0.000
11	A	14	ASN	0	-0.026	-0.047	26.349	0.131	0.131	0.000	0.000	0.000	0.000
12	A	15	TRP	0	0.048	0.019	23.956	0.152	0.152	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.089	-0.066	28.706	0.399	0.399	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.021	0.012	29.984	-0.184	-0.184	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.048	-0.034	26.078	-0.146	-0.146	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.043	0.031	28.092	-0.201	-0.201	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.071	0.027	26.448	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.767	0.877	21.887	13.588	13.588	0.000	0.000	0.000	0.000
19	A	22	THR	0	0.014	-0.001	18.677	-0.078	-0.078	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.003	0.005	17.929	0.475	0.475	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.818	-0.899	14.724	-18.689	-18.689	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.011	-0.030	7.910	-0.349	-0.349	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.855	-0.915	12.620	-20.782	-20.782	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.764	-0.850	14.726	-13.713	-13.713	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.060	-0.012	13.162	0.686	0.686	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.040	0.005	12.068	0.539	0.539	0.000	0.000	0.000	0.000
27	A	30	THR	0	0.006	0.014	15.338	0.810	0.810	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.077	-0.057	18.565	1.044	1.044	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.034	-0.032	15.902	0.716	0.716	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.027	-0.023	17.217	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.011	0.022	19.422	0.496	0.496	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.006	-0.008	23.041	0.086	0.086	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.051	-0.009	24.674	-0.739	-0.739	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.012	0.016	26.579	0.083	0.083	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.046	0.016	27.280	-0.349	-0.349	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.045	0.029	26.762	-0.224	-0.224	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.942	0.997	20.915	13.793	13.793	0.000	0.000	0.000	0.000
38	A	41	SER	0	0.023	0.017	22.501	-0.403	-0.403	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.033	-0.039	24.016	-0.155	-0.155	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.027	0.009	19.440	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	44	MET	0	0.001	0.013	18.078	-0.776	-0.776	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.011	0.019	19.426	-0.437	-0.437	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.018	0.028	21.208	-0.254	-0.254	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.032	0.017	11.546	-0.299	-0.299	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.029	-0.002	16.434	-0.773	-0.773	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.049	-0.040	17.726	0.177	0.177	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.002	0.006	17.462	0.254	0.254	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.012	0.040	11.813	-0.388	-0.388	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.041	-0.012	15.221	-0.319	-0.319	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.011	0.034	18.199	0.703	0.703	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.778	-0.896	21.647	-12.284	-12.284	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.003	-0.006	23.589	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.054	-0.029	26.077	0.471	0.471	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.086	-0.047	20.608	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.018	0.023	23.180	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	77	LEU	0	0.039	0.013	26.006	0.139	0.139	0.000	0.000	0.000	0.000
57	A	78	HIS	0	0.080	0.033	28.910	0.018	0.018	0.000	0.000	0.000	0.000
58	A	79	GLY	0	0.014	0.013	32.260	0.082	0.082	0.000	0.000	0.000	0.000
59	A	80	LYS	1	0.877	0.945	26.201	11.458	11.458	0.000	0.000	0.000	0.000
60	A	81	LEU	0	-0.012	0.020	27.347	-0.202	-0.202	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.918	0.964	30.812	9.482	9.482	0.000	0.000	0.000	0.000
62	A	83	ALA	0	0.020	0.008	33.522	-0.118	-0.118	0.000	0.000	0.000	0.000
63	A	84	GLY	0	0.037	0.021	35.092	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.015	-0.013	29.585	-0.194	-0.194	0.000	0.000	0.000	0.000
65	A	86	CYS	0	-0.030	0.021	28.115	0.059	0.059	0.000	0.000	0.000	0.000
66	A	87	TYR	0	0.010	-0.023	23.681	-0.206	-0.206	0.000	0.000	0.000	0.000
67	A	88	SER	0	-0.040	-0.018	20.334	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	89	MET	0	-0.073	-0.034	18.628	-0.084	-0.084	0.000	0.000	0.000	0.000
69	A	90	LEU	0	0.046	0.025	13.200	-0.219	-0.219	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.780	-0.859	14.136	-17.964	-17.964	0.000	0.000	0.000	0.000
71	A	92	THR	0	0.033	-0.002	9.148	-2.560	-2.560	0.000	0.000	0.000	0.000
72	A	93	ILE	0	0.050	0.029	7.900	2.545	2.545	0.000	0.000	0.000	0.000
73	A	94	ASN	0	0.002	0.002	6.190	-3.842	-3.842	0.000	0.000	0.000	0.000
74	A	95	SER	0	0.024	-0.002	2.676	0.721	1.620	0.418	-0.492	-0.825	-0.001
75	A	96	ARG	1	0.875	0.933	3.776	26.884	27.114	0.000	-0.025	-0.206	0.000
76	A	97	HIS	0	-0.035	-0.019	5.258	2.976	2.976	0.000	0.000	0.000	0.000
77	A	98	GLN	0	0.014	0.017	7.980	1.242	1.242	0.000	0.000	0.000	0.000
78	A	99	ARG	1	0.749	0.850	10.324	14.418	14.418	0.000	0.000	0.000	0.000
79	A	100	VAL	0	-0.050	-0.025	11.908	1.094	1.094	0.000	0.000	0.000	0.000
80	A	101	VAL	0	-0.012	0.002	13.262	-0.969	-0.969	0.000	0.000	0.000	0.000
81	A	102	VAL	0	0.006	0.000	14.422	0.654	0.654	0.000	0.000	0.000	0.000
82	A	103	GLY	0	0.028	0.003	16.548	-0.354	-0.354	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.014	0.024	19.379	0.293	0.293	0.000	0.000	0.000	0.000
84	A	105	ARG	1	0.843	0.931	22.873	10.412	10.412	0.000	0.000	0.000	0.000
85	A	106	LEU	0	-0.058	-0.039	24.375	0.060	0.060	0.000	0.000	0.000	0.000
86	A	107	GLN	0	0.029	-0.002	28.272	0.093	0.093	0.000	0.000	0.000	0.000
87	A	108	GLN	0	0.011	0.036	32.099	0.229	0.229	0.000	0.000	0.000	0.000
88	A	109	VAL	0	-0.050	-0.031	34.719	0.133	0.133	0.000	0.000	0.000	0.000
89	A	110	ALA	0	0.060	0.028	37.257	0.070	0.070	0.000	0.000	0.000	0.000
90	A	111	GLY	0	-0.009	0.000	40.482	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	112	ARG	1	0.823	0.897	37.998	8.010	8.010	0.000	0.000	0.000	0.000
92	A	113	ASP	-1	-0.817	-0.921	37.403	-8.140	-8.140	0.000	0.000	0.000	0.000
93	A	114	ARG	1	0.977	0.977	35.419	8.248	8.248	0.000	0.000	0.000	0.000
94	A	115	LYS	1	0.950	0.994	34.002	8.608	8.608	0.000	0.000	0.000	0.000
95	A	116	VAL	0	0.044	0.010	29.460	0.097	0.097	0.000	0.000	0.000	0.000
96	A	117	ASP	-1	-0.886	-0.921	31.151	-10.173	-10.173	0.000	0.000	0.000	0.000
97	A	118	ILE	0	-0.011	-0.023	24.645	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	119	LYS	1	0.896	0.963	26.690	10.693	10.693	0.000	0.000	0.000	0.000
99	A	120	PRO	0	0.013	0.008	21.409	-0.136	-0.136	0.000	0.000	0.000	0.000
100	A	121	PHE	0	-0.023	-0.023	21.336	0.549	0.549	0.000	0.000	0.000	0.000
101	A	122	ALA	0	-0.001	0.000	17.850	-0.860	-0.860	0.000	0.000	0.000	0.000
102	A	123	ILE	0	0.001	0.003	18.276	0.803	0.803	0.000	0.000	0.000	0.000
103	A	124	GLN	0	0.028	0.006	16.051	-0.534	-0.534	0.000	0.000	0.000	0.000
104	A	125	GLY	0	0.089	0.035	16.662	0.701	0.701	0.000	0.000	0.000	0.000
105	A	126	LEU	0	0.003	0.024	18.266	0.548	0.548	0.000	0.000	0.000	0.000
106	A	127	PRO	0	0.084	0.033	18.166	-0.782	-0.782	0.000	0.000	0.000	0.000
107	A	128	MET	0	0.009	-0.008	13.349	0.023	0.023	0.000	0.000	0.000	0.000
108	A	129	SER	0	-0.002	0.016	18.818	-0.123	-0.123	0.000	0.000	0.000	0.000
109	A	130	VAL	0	-0.009	0.007	21.656	0.426	0.426	0.000	0.000	0.000	0.000
110	A	131	GLN	0	0.029	0.010	20.576	-1.095	-1.095	0.000	0.000	0.000	0.000
111	A	132	PRO	0	0.049	0.006	18.364	0.581	0.581	0.000	0.000	0.000	0.000
112	A	133	THR	0	0.047	0.013	21.380	0.280	0.280	0.000	0.000	0.000	0.000
113	A	134	GLN	0	0.065	0.053	24.479	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.022	-0.003	22.355	0.367	0.367	0.000	0.000	0.000	0.000
115	A	136	VAL	0	0.017	0.009	24.788	0.393	0.393	0.000	0.000	0.000	0.000
116	A	137	THR	0	-0.086	-0.048	26.714	0.394	0.394	0.000	0.000	0.000	0.000
117	A	138	GLU	-1	-0.838	-0.910	29.751	-8.620	-8.620	0.000	0.000	0.000	0.000
118	A	139	THR	0	-0.020	-0.022	32.767	0.024	0.024	0.000	0.000	0.000	0.000
119	A	140	LEU	0	0.005	0.008	34.940	0.039	0.039	0.000	0.000	0.000	0.000
120	A	141	ASN	0	0.010	-0.002	38.179	-0.074	-0.074	0.000	0.000	0.000	0.000
121	A	142	GLU	-1	-0.850	-0.904	40.065	-7.024	-7.024	0.000	0.000	0.000	0.000
122	A	143	ARG	1	0.864	0.925	39.120	7.126	7.126	0.000	0.000	0.000	0.000
123	A	144	GLN	0	-0.009	0.005	37.117	0.028	0.028	0.000	0.000	0.000	0.000
124	A	145	ALA	0	-0.035	-0.030	32.658	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	146	ARG	1	0.817	0.882	34.067	8.675	8.675	0.000	0.000	0.000	0.000
126	A	147	VAL	0	-0.032	-0.029	29.276	-0.221	-0.221	0.000	0.000	0.000	0.000
127	A	148	LEU	0	0.022	0.028	29.614	0.254	0.254	0.000	0.000	0.000	0.000
128	A	149	PRO	0	0.044	0.033	30.381	-0.404	-0.404	0.000	0.000	0.000	0.000
129	A	150	LEU	0	0.024	-0.016	26.055	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	151	ASN	0	-0.024	-0.005	29.870	-0.285	-0.285	0.000	0.000	0.000	0.000
131	A	152	GLU	-1	-0.721	-0.842	32.546	-8.666	-8.666	0.000	0.000	0.000	0.000
132	A	153	LEU	0	-0.049	-0.007	24.580	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	154	LYS	1	0.814	0.880	28.239	9.780	9.780	0.000	0.000	0.000	0.000
134	A	155	ASP	-1	-0.854	-0.930	29.248	-9.116	-9.116	0.000	0.000	0.000	0.000
135	A	156	LYS	1	0.842	0.916	28.140	10.428	10.428	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.045	-0.044	23.696	-0.219	-0.219	0.000	0.000	0.000	0.000
137	A	158	GLU	-1	-0.831	-0.890	26.950	-10.551	-10.551	0.000	0.000	0.000	0.000
138	A	159	ALA	0	-0.040	-0.012	29.214	0.065	0.065	0.000	0.000	0.000	0.000
139	A	160	MET	0	-0.107	-0.037	25.498	-0.155	-0.155	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.864	-0.935	25.787	-10.284	-10.284	0.000	0.000	0.000	0.000
141	A	162	GLY	0	-0.007	-0.003	22.567	-0.321	-0.321	0.000	0.000	0.000	0.000
142	A	163	VAL	0	-0.076	-0.034	21.378	-0.748	-0.748	0.000	0.000	0.000	0.000
143	A	164	GLN	0	0.017	0.016	20.354	0.319	0.319	0.000	0.000	0.000	0.000
144	A	165	PHE	0	0.029	0.006	21.151	-0.643	-0.643	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.858	0.924	20.083	14.258	14.258	0.000	0.000	0.000	0.000
146	A	167	GLN	0	0.067	0.042	23.036	-0.276	-0.276	0.000	0.000	0.000	0.000
147	A	168	PHE	0	0.010	-0.001	20.386	0.008	0.008	0.000	0.000	0.000	0.000
148	A	169	ASN	0	0.033	-0.004	25.467	0.040	0.040	0.000	0.000	0.000	0.000
149	A	170	SER	0	-0.003	-0.016	25.286	0.147	0.147	0.000	0.000	0.000	0.000
150	A	171	ILE	0	0.013	0.002	20.759	-0.470	-0.470	0.000	0.000	0.000	0.000
151	A	172	THR	0	0.027	0.006	20.792	-0.805	-0.805	0.000	0.000	0.000	0.000
152	A	173	ASP	-1	-0.821	-0.870	20.630	-13.274	-13.274	0.000	0.000	0.000	0.000
153	A	174	TYR	0	-0.092	-0.061	18.047	-0.480	-0.480	0.000	0.000	0.000	0.000
154	A	175	HIS	0	-0.008	-0.056	15.672	-0.367	-0.367	0.000	0.000	0.000	0.000
155	A	176	SER	0	-0.057	-0.033	15.977	-1.271	-1.271	0.000	0.000	0.000	0.000
156	A	177	LEU	0	0.041	0.033	16.312	-0.656	-0.656	0.000	0.000	0.000	0.000
157	A	178	MET	0	-0.003	0.002	13.152	-0.649	-0.649	0.000	0.000	0.000	0.000
158	A	179	PHE	0	-0.044	-0.017	11.308	-1.832	-1.832	0.000	0.000	0.000	0.000
159	A	180	ASP	-1	-0.813	-0.901	11.616	-19.661	-19.661	0.000	0.000	0.000	0.000
160	A	181	LEU	0	-0.057	-0.026	11.734	-0.423	-0.423	0.000	0.000	0.000	0.000
161	A	182	GLY	0	0.016	0.023	7.724	-0.940	-0.940	0.000	0.000	0.000	0.000
162	A	183	ILE	0	-0.016	-0.010	7.154	-3.820	-3.820	0.000	0.000	0.000	0.000
163	A	184	ILE	0	-0.018	-0.010	8.571	-2.505	-2.505	0.000	0.000	0.000	0.000
164	A	185	ALA	0	0.026	0.015	5.612	1.294	1.294	0.000	0.000	0.000	0.000
165	A	186	ARG	1	0.905	0.971	7.710	28.008	28.008	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.874	0.930	11.001	19.709	19.709	0.000	0.000	0.000	0.000
167	A	188	LEU	0	-0.050	-0.022	13.919	0.567	0.567	0.000	0.000	0.000	0.000
168	A	189	ARG	1	1.012	0.992	16.737	16.274	16.274	0.000	0.000	0.000	0.000
169	A	190	SER	0	-0.014	-0.013	20.249	0.878	0.878	0.000	0.000	0.000	0.000
170	A	191	ALA	0	0.091	0.029	20.973	-0.598	-0.598	0.000	0.000	0.000	0.000
171	A	192	SER	0	0.056	0.039	22.049	-0.505	-0.505	0.000	0.000	0.000	0.000
172	A	193	ASP	-1	-0.863	-0.922	17.455	-15.987	-15.987	0.000	0.000	0.000	0.000
173	A	194	ARG	1	0.877	0.928	17.210	13.079	13.079	0.000	0.000	0.000	0.000
174	A	195	SER	0	0.031	0.019	18.166	-0.232	-0.232	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.889	0.945	16.408	15.434	15.434	0.000	0.000	0.000	0.000
176	A	197	PHE	0	0.023	0.000	9.814	-0.438	-0.438	0.000	0.000	0.000	0.000
177	A	198	TYR	0	0.014	-0.006	14.415	-0.933	-0.933	0.000	0.000	0.000	0.000
178	A	199	ARG	1	0.857	0.915	16.757	14.204	14.204	0.000	0.000	0.000	0.000
179	A	200	LEU	0	-0.055	-0.018	11.984	-0.122	-0.122	0.000	0.000	0.000	0.000
180	A	201	ILE	0	0.020	0.009	10.611	-0.677	-0.677	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.752	-0.865	13.439	-14.369	-14.369	0.000	0.000	0.000	0.000
182	A	203	ALA	0	-0.046	-0.018	15.364	0.374	0.374	0.000	0.000	0.000	0.000
183	A	204	SER	0	-0.085	-0.039	11.839	-0.648	-0.648	0.000	0.000	0.000	0.000
184	A	205	LEU	0	-0.008	-0.009	13.142	-0.168	-0.168	0.000	0.000	0.000	0.000
185	A	206	TYR	0	-0.036	-0.009	15.714	0.956	0.956	0.000	0.000	0.000	0.000
186	A	207	GLY	0	0.034	0.002	18.314	-0.395	-0.395	0.000	0.000	0.000	0.000
187	A	208	GLY	0	-0.040	-0.012	19.616	0.366	0.366	0.000	0.000	0.000	0.000
188	A	209	ILE	0	0.007	0.017	15.880	0.136	0.136	0.000	0.000	0.000	0.000
189	A	210	SER	0	0.091	0.042	15.511	-1.246	-1.246	0.000	0.000	0.000	0.000
190	A	211	SER	0	0.011	-0.012	12.635	-1.274	-1.274	0.000	0.000	0.000	0.000
191	A	212	ALA	0	0.030	0.011	11.127	-2.460	-2.460	0.000	0.000	0.000	0.000
192	A	213	ILE	0	0.027	0.026	10.778	-1.981	-1.981	0.000	0.000	0.000	0.000
193	A	214	THR	0	-0.025	-0.019	8.120	-2.213	-2.213	0.000	0.000	0.000	0.000
194	A	215	ARG	1	0.787	0.875	4.722	37.618	37.727	-0.001	-0.004	-0.104	0.000
195	A	216	SER	0	0.040	0.013	5.859	-5.736	-5.736	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.004	0.002	6.433	-3.259	-3.259	0.000	0.000	0.000	0.000
197	A	218	ARG	1	0.951	0.978	2.586	39.784	42.134	2.016	-1.203	-3.163	0.002
198	A	219	ASP	-1	-0.847	-0.895	1.801	-81.345	-82.880	12.934	-6.315	-5.084	-0.069
199	A	220	TYR	0	0.035	0.007	3.163	5.503	5.273	0.017	0.392	-0.179	0.000
200	A	221	LEU	0	-0.033	-0.019	5.051	6.102	6.102	0.000	0.000	0.000	0.000
201	A	222	LEU	0	-0.073	-0.006	3.859	-10.391	-9.915	0.001	-0.095	-0.381	0.000
202	A	223	PRO	0	-0.011	0.000	2.567	-15.896	-13.642	1.339	-1.442	-2.150	-0.015
203	A	224	GLU	-1	-0.870	-0.920	2.372	-41.558	-36.908	3.779	-3.715	-4.713	-0.021

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