FMO DATABASE

FMODB ID: M3KRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2390488.380356
FMO2-HF: Nuclear repulsion	2311216.314144
FMO2-HF: Total energy	-79272.066212
FMO2-MP2: Total energy	-79504.578923

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.
2.822	12.968	25.053	-15.494	-19.706	-0.153

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 : 0.879 / q_NPA : 0.921

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	0.882	0.941	3.098	19.731	22.073	0.097	-1.282	-1.157	-0.003
4	A	7	PHE	0	0.047	0.021	5.958	3.248	3.248	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.850	0.914	8.553	18.922	18.922	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.030	-0.001	11.924	0.851	0.851	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.006	0.020	14.412	-0.336	-0.336	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.029	-0.013	16.446	0.789	0.789	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.033	0.008	19.912	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	13	ILE	0	0.008	0.000	23.002	0.327	0.327	0.000	0.000	0.000	0.000
11	A	14	ASN	0	-0.003	-0.033	26.362	0.094	0.094	0.000	0.000	0.000	0.000
12	A	15	TRP	0	0.033	0.007	23.932	0.147	0.147	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.091	-0.052	28.701	0.403	0.403	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.032	0.011	29.788	-0.157	-0.157	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.047	-0.027	25.675	-0.086	-0.086	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.034	0.024	28.069	-0.218	-0.218	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.052	0.008	26.468	-0.109	-0.109	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.769	0.856	21.583	13.462	13.462	0.000	0.000	0.000	0.000
19	A	22	THR	0	0.009	0.001	18.595	-0.174	-0.174	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.011	0.007	18.025	0.623	0.623	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.810	-0.897	14.729	-18.490	-18.490	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.036	-0.027	7.560	-0.369	-0.369	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.833	-0.909	12.282	-21.403	-21.403	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.770	-0.854	14.239	-13.435	-13.435	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.057	-0.004	13.108	0.793	0.793	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.040	0.004	11.779	0.500	0.500	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.010	0.005	14.929	0.860	0.860	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.065	-0.051	18.371	0.973	0.973	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.013	-0.023	16.172	0.754	0.754	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.016	-0.021	17.326	0.029	0.029	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.010	0.019	19.462	0.566	0.566	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.048	0.024	23.074	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.008	-0.004	24.825	-0.575	-0.575	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.038	0.024	26.642	0.276	0.276	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.015	-0.006	27.189	-0.408	-0.408	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.053	0.031	26.719	-0.238	-0.238	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.895	0.968	21.247	13.592	13.592	0.000	0.000	0.000	0.000
38	A	41	SER	0	0.010	0.014	22.648	-0.421	-0.421	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.033	-0.035	24.312	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.023	0.006	19.375	-0.220	-0.220	0.000	0.000	0.000	0.000
41	A	44	MET	0	0.000	0.004	18.429	-0.717	-0.717	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.013	0.011	19.598	-0.467	-0.467	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.015	0.020	21.363	-0.207	-0.207	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.029	0.022	11.642	-0.213	-0.213	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.021	0.006	16.674	-0.740	-0.740	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.027	-0.032	18.008	0.100	0.100	0.000	0.000	0.000	0.000
47	A	50	ALA	0	-0.005	0.006	17.451	0.248	0.248	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.010	0.027	12.068	-0.455	-0.455	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.047	-0.018	15.554	-0.392	-0.392	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.005	0.032	18.494	0.726	0.726	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.797	-0.896	21.916	-12.298	-12.298	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.020	-0.009	23.817	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.068	-0.038	26.144	0.433	0.433	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.079	-0.031	21.079	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.010	0.015	23.234	0.116	0.116	0.000	0.000	0.000	0.000
56	A	77	LEU	0	0.048	0.017	26.309	0.128	0.128	0.000	0.000	0.000	0.000
57	A	78	HIS	0	0.049	0.032	29.255	0.012	0.012	0.000	0.000	0.000	0.000
58	A	79	GLY	0	0.049	0.021	32.597	0.087	0.087	0.000	0.000	0.000	0.000
59	A	80	LYS	1	0.861	0.936	26.438	11.321	11.321	0.000	0.000	0.000	0.000
60	A	81	LEU	0	-0.009	0.022	27.618	-0.264	-0.264	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.889	0.936	31.012	9.540	9.540	0.000	0.000	0.000	0.000
62	A	83	ALA	0	0.039	0.021	33.968	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	84	GLY	0	0.044	0.024	35.354	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.006	-0.011	29.713	-0.175	-0.175	0.000	0.000	0.000	0.000
65	A	86	CYS	0	-0.038	0.010	28.389	0.104	0.104	0.000	0.000	0.000	0.000
66	A	87	TYR	0	0.013	-0.024	23.679	-0.219	-0.219	0.000	0.000	0.000	0.000
67	A	88	SER	0	-0.049	-0.031	20.252	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	89	MET	0	-0.034	-0.009	18.424	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	90	LEU	0	0.030	0.011	13.031	-0.150	-0.150	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.733	-0.840	13.974	-18.165	-18.165	0.000	0.000	0.000	0.000
71	A	92	THR	0	-0.001	-0.011	8.328	-2.410	-2.410	0.000	0.000	0.000	0.000
72	A	93	ILE	0	0.023	0.024	7.792	2.329	2.329	0.000	0.000	0.000	0.000
73	A	94	ASN	0	-0.020	-0.024	6.125	-3.755	-3.755	0.000	0.000	0.000	0.000
74	A	95	SER	0	0.014	-0.029	2.367	1.164	1.746	1.551	-0.875	-1.258	0.001
75	A	96	ARG	1	0.798	0.898	3.511	29.552	29.811	0.001	0.002	-0.262	0.000
76	A	97	HIS	0	0.014	0.002	5.492	3.445	3.445	0.000	0.000	0.000	0.000
77	A	98	GLN	0	0.035	0.033	8.043	0.881	0.881	0.000	0.000	0.000	0.000
78	A	99	ARG	1	0.727	0.827	10.419	14.679	14.679	0.000	0.000	0.000	0.000
79	A	100	VAL	0	-0.047	-0.030	11.693	1.112	1.112	0.000	0.000	0.000	0.000
80	A	101	VAL	0	-0.037	-0.010	13.140	-0.842	-0.842	0.000	0.000	0.000	0.000
81	A	102	VAL	0	0.013	0.002	13.766	0.612	0.612	0.000	0.000	0.000	0.000
82	A	103	GLY	0	0.025	0.004	16.152	-0.370	-0.370	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.005	0.016	19.095	0.335	0.335	0.000	0.000	0.000	0.000
84	A	105	ARG	1	0.858	0.934	22.683	10.470	10.470	0.000	0.000	0.000	0.000
85	A	106	LEU	0	-0.069	-0.032	24.284	0.045	0.045	0.000	0.000	0.000	0.000
86	A	107	GLN	0	0.037	0.011	28.087	0.063	0.063	0.000	0.000	0.000	0.000
87	A	108	GLN	0	0.044	0.035	31.947	0.239	0.239	0.000	0.000	0.000	0.000
88	A	109	VAL	0	-0.032	-0.018	34.863	0.028	0.028	0.000	0.000	0.000	0.000
89	A	110	ALA	0	0.038	0.015	37.537	0.101	0.101	0.000	0.000	0.000	0.000
90	A	111	GLY	0	0.022	0.015	40.639	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	112	ARG	1	0.826	0.900	38.077	7.944	7.944	0.000	0.000	0.000	0.000
92	A	113	ASP	-1	-0.838	-0.942	37.423	-8.153	-8.153	0.000	0.000	0.000	0.000
93	A	114	ARG	1	0.957	0.986	36.347	8.213	8.213	0.000	0.000	0.000	0.000
94	A	115	LYS	1	0.898	0.965	33.924	9.001	9.001	0.000	0.000	0.000	0.000
95	A	116	VAL	0	0.017	0.008	29.630	0.069	0.069	0.000	0.000	0.000	0.000
96	A	117	ASP	-1	-0.873	-0.931	31.519	-9.894	-9.894	0.000	0.000	0.000	0.000
97	A	118	ILE	0	0.012	-0.009	24.878	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	119	LYS	1	0.881	0.956	26.560	10.945	10.945	0.000	0.000	0.000	0.000
99	A	120	PRO	0	0.024	0.011	21.307	-0.140	-0.140	0.000	0.000	0.000	0.000
100	A	121	PHE	0	-0.019	-0.024	21.242	0.598	0.598	0.000	0.000	0.000	0.000
101	A	122	ALA	0	0.000	0.002	17.393	-0.828	-0.828	0.000	0.000	0.000	0.000
102	A	123	ILE	0	0.004	0.001	17.890	0.889	0.889	0.000	0.000	0.000	0.000
103	A	124	GLN	0	0.041	0.020	15.531	-0.677	-0.677	0.000	0.000	0.000	0.000
104	A	125	GLY	0	0.076	0.033	16.138	0.789	0.789	0.000	0.000	0.000	0.000
105	A	126	LEU	0	0.005	0.022	17.666	0.539	0.539	0.000	0.000	0.000	0.000
106	A	127	PRO	0	0.101	0.045	18.237	-0.796	-0.796	0.000	0.000	0.000	0.000
107	A	128	MET	0	0.000	-0.008	13.288	0.018	0.018	0.000	0.000	0.000	0.000
108	A	129	SER	0	0.006	0.016	18.850	-0.206	-0.206	0.000	0.000	0.000	0.000
109	A	130	VAL	0	0.005	0.016	21.904	0.383	0.383	0.000	0.000	0.000	0.000
110	A	131	GLN	0	0.020	0.004	20.169	-1.088	-1.088	0.000	0.000	0.000	0.000
111	A	132	PRO	0	0.041	0.004	17.965	0.569	0.569	0.000	0.000	0.000	0.000
112	A	133	THR	0	0.035	0.015	20.917	0.369	0.369	0.000	0.000	0.000	0.000
113	A	134	GLN	0	0.069	0.050	24.122	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.005	0.019	22.281	0.380	0.380	0.000	0.000	0.000	0.000
115	A	136	VAL	0	0.022	0.011	24.159	0.371	0.371	0.000	0.000	0.000	0.000
116	A	137	THR	0	-0.074	-0.047	26.360	0.446	0.446	0.000	0.000	0.000	0.000
117	A	138	GLU	-1	-0.825	-0.913	29.436	-8.645	-8.645	0.000	0.000	0.000	0.000
118	A	139	THR	0	-0.012	-0.023	32.141	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	140	LEU	0	0.043	0.031	34.630	0.030	0.030	0.000	0.000	0.000	0.000
120	A	141	ASN	0	0.006	-0.010	37.866	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	142	GLU	-1	-0.841	-0.886	40.007	-6.933	-6.933	0.000	0.000	0.000	0.000
122	A	143	ARG	1	0.832	0.904	39.009	7.178	7.178	0.000	0.000	0.000	0.000
123	A	144	GLN	0	-0.035	-0.016	36.641	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	145	ALA	0	0.002	-0.001	32.550	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	146	ARG	1	0.785	0.865	33.885	8.695	8.695	0.000	0.000	0.000	0.000
126	A	147	VAL	0	-0.012	-0.018	29.113	-0.291	-0.291	0.000	0.000	0.000	0.000
127	A	148	LEU	0	0.022	0.026	29.486	0.277	0.277	0.000	0.000	0.000	0.000
128	A	149	PRO	0	0.025	0.020	30.121	-0.420	-0.420	0.000	0.000	0.000	0.000
129	A	150	LEU	0	0.014	-0.015	26.043	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	151	ASN	0	-0.017	0.006	29.615	-0.324	-0.324	0.000	0.000	0.000	0.000
131	A	152	GLU	-1	-0.725	-0.841	31.911	-8.769	-8.769	0.000	0.000	0.000	0.000
132	A	153	LEU	0	-0.054	-0.017	24.544	-0.125	-0.125	0.000	0.000	0.000	0.000
133	A	154	LYS	1	0.797	0.881	27.922	9.977	9.977	0.000	0.000	0.000	0.000
134	A	155	ASP	-1	-0.866	-0.947	28.943	-9.252	-9.252	0.000	0.000	0.000	0.000
135	A	156	LYS	1	0.788	0.894	27.977	10.591	10.591	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.044	-0.039	23.630	-0.303	-0.303	0.000	0.000	0.000	0.000
137	A	158	GLU	-1	-0.803	-0.887	26.984	-10.630	-10.630	0.000	0.000	0.000	0.000
138	A	159	ALA	0	-0.020	0.005	29.210	0.093	0.093	0.000	0.000	0.000	0.000
139	A	160	MET	0	-0.097	-0.036	25.153	-0.187	-0.187	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.865	-0.934	25.504	-10.424	-10.424	0.000	0.000	0.000	0.000
141	A	162	GLY	0	-0.012	-0.001	22.492	-0.308	-0.308	0.000	0.000	0.000	0.000
142	A	163	VAL	0	-0.086	-0.038	21.053	-0.732	-0.732	0.000	0.000	0.000	0.000
143	A	164	GLN	0	0.026	0.024	20.347	0.161	0.161	0.000	0.000	0.000	0.000
144	A	165	PHE	0	0.036	0.009	20.896	-0.665	-0.665	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.853	0.915	19.469	14.730	14.730	0.000	0.000	0.000	0.000
146	A	167	GLN	0	0.051	0.030	22.630	-0.377	-0.377	0.000	0.000	0.000	0.000
147	A	168	PHE	0	0.009	0.002	19.885	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	169	ASN	0	0.031	-0.003	25.187	0.135	0.135	0.000	0.000	0.000	0.000
149	A	170	SER	0	-0.007	-0.018	25.161	0.160	0.160	0.000	0.000	0.000	0.000
150	A	171	ILE	0	0.016	-0.005	20.598	-0.435	-0.435	0.000	0.000	0.000	0.000
151	A	172	THR	0	0.018	0.001	20.599	-0.787	-0.787	0.000	0.000	0.000	0.000
152	A	173	ASP	-1	-0.830	-0.872	20.527	-13.489	-13.489	0.000	0.000	0.000	0.000
153	A	174	TYR	0	-0.068	-0.040	17.913	-0.574	-0.574	0.000	0.000	0.000	0.000
154	A	175	HIS	0	0.009	-0.038	15.397	-0.395	-0.395	0.000	0.000	0.000	0.000
155	A	176	SER	0	-0.075	-0.034	15.669	-1.369	-1.369	0.000	0.000	0.000	0.000
156	A	177	LEU	0	0.042	0.023	15.635	-0.922	-0.922	0.000	0.000	0.000	0.000
157	A	178	MET	0	-0.010	-0.002	13.007	-0.699	-0.699	0.000	0.000	0.000	0.000
158	A	179	PHE	0	-0.024	-0.002	10.408	-2.107	-2.107	0.000	0.000	0.000	0.000
159	A	180	ASP	-1	-0.769	-0.852	10.836	-20.960	-20.960	0.000	0.000	0.000	0.000
160	A	181	LEU	0	-0.035	-0.009	11.261	-0.313	-0.313	0.000	0.000	0.000	0.000
161	A	182	GLY	0	0.009	0.016	7.211	-0.990	-0.990	0.000	0.000	0.000	0.000
162	A	183	ILE	0	0.001	-0.011	6.726	-3.708	-3.708	0.000	0.000	0.000	0.000
163	A	184	ILE	0	-0.024	-0.010	8.486	-2.132	-2.132	0.000	0.000	0.000	0.000
164	A	185	ALA	0	0.005	0.002	5.547	0.725	0.725	0.000	0.000	0.000	0.000
165	A	186	ARG	1	0.911	0.957	7.491	28.393	28.393	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.833	0.892	11.102	20.318	20.318	0.000	0.000	0.000	0.000
167	A	188	LEU	0	-0.022	-0.011	13.864	1.006	1.006	0.000	0.000	0.000	0.000
168	A	189	ARG	1	1.005	1.002	16.699	16.833	16.833	0.000	0.000	0.000	0.000
169	A	190	SER	0	0.011	-0.004	20.120	0.883	0.883	0.000	0.000	0.000	0.000
170	A	191	ALA	0	0.097	0.038	20.906	-0.599	-0.599	0.000	0.000	0.000	0.000
171	A	192	SER	0	0.075	0.058	22.234	-0.430	-0.430	0.000	0.000	0.000	0.000
172	A	193	ASP	-1	-0.846	-0.902	17.257	-16.229	-16.229	0.000	0.000	0.000	0.000
173	A	194	ARG	1	0.867	0.927	17.264	13.329	13.329	0.000	0.000	0.000	0.000
174	A	195	SER	0	0.014	-0.005	18.420	-0.191	-0.191	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.821	0.900	16.484	15.530	15.530	0.000	0.000	0.000	0.000
176	A	197	PHE	0	0.016	-0.005	10.040	-0.479	-0.479	0.000	0.000	0.000	0.000
177	A	198	TYR	0	0.019	-0.007	14.840	-0.808	-0.808	0.000	0.000	0.000	0.000
178	A	199	ARG	1	0.827	0.897	17.369	14.103	14.103	0.000	0.000	0.000	0.000
179	A	200	LEU	0	-0.013	-0.003	12.474	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	201	ILE	0	0.013	0.014	11.227	-0.867	-0.867	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.711	-0.825	14.051	-14.126	-14.126	0.000	0.000	0.000	0.000
182	A	203	ALA	0	-0.040	-0.014	15.672	0.344	0.344	0.000	0.000	0.000	0.000
183	A	204	SER	0	-0.088	-0.037	12.108	-0.789	-0.789	0.000	0.000	0.000	0.000
184	A	205	LEU	0	-0.013	-0.011	13.491	-0.353	-0.353	0.000	0.000	0.000	0.000
185	A	206	TYR	0	-0.038	-0.032	16.467	0.910	0.910	0.000	0.000	0.000	0.000
186	A	207	GLY	0	0.001	-0.004	18.760	-0.520	-0.520	0.000	0.000	0.000	0.000
187	A	208	GLY	0	0.004	0.004	19.850	0.376	0.376	0.000	0.000	0.000	0.000
188	A	209	ILE	0	0.008	0.009	16.168	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	210	SER	0	0.060	0.039	15.742	-1.399	-1.399	0.000	0.000	0.000	0.000
190	A	211	SER	0	0.017	0.001	12.927	-1.289	-1.289	0.000	0.000	0.000	0.000
191	A	212	ALA	0	0.012	0.006	11.507	-2.230	-2.230	0.000	0.000	0.000	0.000
192	A	213	ILE	0	0.035	0.025	10.997	-2.136	-2.136	0.000	0.000	0.000	0.000
193	A	214	THR	0	-0.037	-0.037	8.931	-2.285	-2.285	0.000	0.000	0.000	0.000
194	A	215	ARG	1	0.807	0.900	6.259	34.472	34.472	0.000	0.000	0.000	0.000
195	A	216	SER	0	0.060	0.020	6.053	-6.216	-6.216	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.006	-0.012	6.796	-3.333	-3.333	0.000	0.000	0.000	0.000
197	A	218	ARG	1	0.927	0.976	2.462	39.745	41.779	1.366	-1.012	-2.389	-0.001
198	A	219	ASP	-1	-0.808	-0.887	1.794	-87.803	-90.785	15.755	-7.086	-5.687	-0.091
199	A	220	TYR	0	-0.015	-0.015	3.294	5.518	5.610	0.009	0.062	-0.163	-0.001
200	A	221	LEU	0	-0.019	-0.011	5.544	5.362	5.362	0.000	0.000	0.000	0.000
201	A	222	LEU	0	-0.057	-0.010	3.387	-9.914	-9.332	0.013	-0.107	-0.488	0.000
202	A	223	PRO	0	-0.018	-0.001	2.589	-16.863	-14.806	2.517	-1.718	-2.856	-0.018
203	A	224	GLU	-1	-0.796	-0.867	2.354	-55.850	-50.670	3.744	-3.478	-5.446	-0.040

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