FMO DATABASE

FMODB ID: LJ5Q9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2389292.362122
FMO2-HF: Nuclear repulsion	2310022.68423
FMO2-HF: Total energy	-79269.677892
FMO2-MP2: Total energy	-79502.371593

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.
52.644	67.731	13.178	-10.971	-17.291	-0.045

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 : 0.940 / q_NPA : 0.960

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	0.947	0.950	3.408	21.964	23.734	0.017	-0.960	-0.828	-0.001
4	A	7	PHE	0	0.021	0.014	6.116	2.755	2.755	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.822	0.902	8.758	19.384	19.384	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.003	-0.013	12.054	1.274	1.274	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.014	0.030	14.856	-0.381	-0.381	0.000	0.000	0.000	0.000
8	A	11	THR	0	0.001	0.002	16.958	0.744	0.744	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.048	-0.012	20.396	0.020	0.020	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.004	-0.004	23.558	0.285	0.285	0.000	0.000	0.000	0.000
11	A	14	ASN	0	-0.021	-0.055	26.616	0.129	0.129	0.000	0.000	0.000	0.000
12	A	15	TRP	0	0.028	0.014	24.268	0.160	0.160	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.086	-0.073	28.921	0.340	0.340	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.023	0.018	30.438	-0.179	-0.179	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.057	-0.041	26.506	-0.167	-0.167	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.044	0.033	28.335	-0.177	-0.177	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.075	0.029	26.736	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.875	0.967	22.592	13.219	13.219	0.000	0.000	0.000	0.000
19	A	22	THR	0	0.018	0.000	18.874	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	23	PHE	0	-0.024	-0.013	18.037	0.512	0.512	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.797	-0.885	14.584	-19.026	-19.026	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.008	-0.029	8.612	-0.323	-0.323	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.890	-0.923	13.124	-21.008	-21.008	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.872	-0.951	15.311	-14.456	-14.456	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.064	-0.030	13.723	0.718	0.718	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.008	-0.004	12.864	0.476	0.476	0.000	0.000	0.000	0.000
27	A	30	THR	0	0.020	0.011	15.903	0.911	0.911	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.075	-0.045	19.126	1.059	1.059	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.057	-0.041	15.803	0.740	0.740	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.029	-0.012	17.161	0.145	0.145	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.010	0.029	19.708	0.475	0.475	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.010	-0.014	23.335	0.136	0.136	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.044	-0.018	25.400	-0.609	-0.609	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.006	0.021	26.938	0.100	0.100	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.058	0.022	27.734	-0.333	-0.333	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.024	0.016	27.273	-0.209	-0.209	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.999	1.022	21.451	13.790	13.790	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.003	-0.010	23.009	-0.485	-0.485	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.042	-0.026	24.560	-0.083	-0.083	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.027	0.012	20.011	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.005	0.008	18.643	-0.715	-0.715	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.003	0.016	20.013	-0.390	-0.390	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.020	0.034	21.734	-0.208	-0.208	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.037	0.019	12.197	-0.246	-0.246	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.032	0.002	17.224	-0.712	-0.712	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.059	-0.053	18.342	0.195	0.195	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.000	0.007	17.741	0.271	0.271	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.011	0.046	12.241	-0.309	-0.309	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.037	-0.012	15.851	-0.261	-0.261	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.012	0.035	18.820	0.646	0.646	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.800	-0.926	22.295	-12.011	-12.011	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.001	-0.015	24.186	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.037	-0.011	26.588	0.459	0.459	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.085	-0.042	20.793	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.037	0.020	23.820	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	77	LEU	0	0.068	0.021	26.589	0.147	0.147	0.000	0.000	0.000	0.000
57	A	78	HIS	0	0.087	0.037	29.520	0.019	0.019	0.000	0.000	0.000	0.000
58	A	79	GLY	0	0.009	0.011	32.890	0.074	0.074	0.000	0.000	0.000	0.000
59	A	80	LYS	1	0.933	0.971	27.332	11.299	11.299	0.000	0.000	0.000	0.000
60	A	81	LEU	0	-0.009	0.021	27.849	-0.213	-0.213	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.929	0.978	31.224	9.257	9.257	0.000	0.000	0.000	0.000
62	A	83	ALA	0	0.029	0.013	33.737	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	84	GLY	0	0.029	0.017	35.333	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	85	VAL	0	0.005	0.003	29.825	-0.192	-0.192	0.000	0.000	0.000	0.000
65	A	86	CYS	0	-0.023	0.020	28.393	0.051	0.051	0.000	0.000	0.000	0.000
66	A	87	TYR	0	0.014	-0.003	23.941	-0.181	-0.181	0.000	0.000	0.000	0.000
67	A	88	SER	0	-0.042	-0.019	20.769	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	89	MET	0	-0.071	-0.039	18.850	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	90	LEU	0	0.040	0.027	12.942	-0.207	-0.207	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.789	-0.878	14.458	-17.856	-17.856	0.000	0.000	0.000	0.000
71	A	92	THR	0	0.058	0.010	9.396	-2.168	-2.168	0.000	0.000	0.000	0.000
72	A	93	ILE	0	0.042	0.022	7.937	2.423	2.423	0.000	0.000	0.000	0.000
73	A	94	ASN	0	0.009	0.013	6.199	-3.982	-3.982	0.000	0.000	0.000	0.000
74	A	95	SER	0	0.048	0.024	2.619	0.070	0.957	0.564	-0.531	-0.919	0.001
75	A	96	ARG	1	0.916	0.962	4.427	23.750	23.962	0.001	-0.027	-0.185	0.000
76	A	97	HIS	0	-0.038	-0.018	5.954	2.170	2.170	0.000	0.000	0.000	0.000
77	A	98	GLN	0	0.003	0.006	8.422	1.319	1.319	0.000	0.000	0.000	0.000
78	A	99	ARG	1	0.747	0.863	10.515	14.235	14.235	0.000	0.000	0.000	0.000
79	A	100	VAL	0	-0.041	-0.019	12.052	1.109	1.109	0.000	0.000	0.000	0.000
80	A	101	VAL	0	-0.018	-0.003	13.576	-0.944	-0.944	0.000	0.000	0.000	0.000
81	A	102	VAL	0	0.001	-0.003	14.672	0.703	0.703	0.000	0.000	0.000	0.000
82	A	103	GLY	0	0.021	0.000	16.799	-0.363	-0.363	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.010	0.024	19.611	0.303	0.303	0.000	0.000	0.000	0.000
84	A	105	ARG	1	0.873	0.952	23.084	10.243	10.243	0.000	0.000	0.000	0.000
85	A	106	LEU	0	-0.056	-0.052	24.898	0.060	0.060	0.000	0.000	0.000	0.000
86	A	107	GLN	0	0.008	-0.007	28.473	0.222	0.222	0.000	0.000	0.000	0.000
87	A	108	GLN	0	-0.034	0.005	32.300	0.195	0.195	0.000	0.000	0.000	0.000
88	A	109	VAL	0	-0.017	-0.015	35.081	0.127	0.127	0.000	0.000	0.000	0.000
89	A	110	ALA	0	0.050	0.022	37.654	0.066	0.066	0.000	0.000	0.000	0.000
90	A	111	GLY	0	-0.004	-0.001	41.117	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	112	ARG	1	0.897	0.932	38.499	7.862	7.862	0.000	0.000	0.000	0.000
92	A	113	ASP	-1	-0.882	-0.945	38.105	-8.059	-8.059	0.000	0.000	0.000	0.000
93	A	114	ARG	1	0.958	0.973	36.034	8.149	8.149	0.000	0.000	0.000	0.000
94	A	115	LYS	1	0.951	0.991	34.623	8.328	8.328	0.000	0.000	0.000	0.000
95	A	116	VAL	0	0.029	0.009	30.007	0.093	0.093	0.000	0.000	0.000	0.000
96	A	117	ASP	-1	-0.869	-0.925	31.807	-9.987	-9.987	0.000	0.000	0.000	0.000
97	A	118	ILE	0	-0.017	-0.019	25.169	-0.156	-0.156	0.000	0.000	0.000	0.000
98	A	119	LYS	1	0.912	0.977	26.875	10.368	10.368	0.000	0.000	0.000	0.000
99	A	120	PRO	0	0.013	0.006	21.709	-0.155	-0.155	0.000	0.000	0.000	0.000
100	A	121	PHE	0	-0.023	-0.026	21.467	0.546	0.546	0.000	0.000	0.000	0.000
101	A	122	ALA	0	-0.001	0.000	17.852	-0.800	-0.800	0.000	0.000	0.000	0.000
102	A	123	ILE	0	0.003	0.004	18.385	0.753	0.753	0.000	0.000	0.000	0.000
103	A	124	GLN	0	0.008	-0.012	15.756	-0.591	-0.591	0.000	0.000	0.000	0.000
104	A	125	GLY	0	0.076	0.028	16.894	0.655	0.655	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.003	0.025	18.468	0.486	0.486	0.000	0.000	0.000	0.000
106	A	127	PRO	0	0.090	0.039	18.415	-0.802	-0.802	0.000	0.000	0.000	0.000
107	A	128	MET	0	0.008	-0.014	13.390	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	129	SER	0	-0.009	0.014	18.813	-0.124	-0.124	0.000	0.000	0.000	0.000
109	A	130	VAL	0	0.008	0.019	21.696	0.410	0.410	0.000	0.000	0.000	0.000
110	A	131	GLN	0	0.028	0.014	20.627	-1.081	-1.081	0.000	0.000	0.000	0.000
111	A	132	PRO	0	0.059	0.010	18.818	0.578	0.578	0.000	0.000	0.000	0.000
112	A	133	THR	0	0.053	0.020	21.716	0.394	0.394	0.000	0.000	0.000	0.000
113	A	134	GLN	0	0.057	0.039	24.806	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.051	-0.014	22.144	0.362	0.362	0.000	0.000	0.000	0.000
115	A	136	VAL	0	0.027	0.011	25.137	0.400	0.400	0.000	0.000	0.000	0.000
116	A	137	THR	0	-0.081	-0.042	27.034	0.386	0.386	0.000	0.000	0.000	0.000
117	A	138	GLU	-1	-0.861	-0.947	30.077	-8.556	-8.556	0.000	0.000	0.000	0.000
118	A	139	THR	0	-0.025	-0.020	32.668	0.108	0.108	0.000	0.000	0.000	0.000
119	A	140	LEU	0	0.006	0.018	35.214	0.043	0.043	0.000	0.000	0.000	0.000
120	A	141	ASN	0	0.010	-0.005	38.392	-0.080	-0.080	0.000	0.000	0.000	0.000
121	A	142	GLU	-1	-0.867	-0.917	40.106	-6.987	-6.987	0.000	0.000	0.000	0.000
122	A	143	ARG	1	0.874	0.943	39.325	7.143	7.143	0.000	0.000	0.000	0.000
123	A	144	GLN	0	0.021	0.017	37.622	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	145	ALA	0	-0.058	-0.043	32.964	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	146	ARG	1	0.871	0.917	34.403	8.583	8.583	0.000	0.000	0.000	0.000
126	A	147	VAL	0	-0.039	-0.026	29.560	-0.209	-0.209	0.000	0.000	0.000	0.000
127	A	148	LEU	0	0.007	0.022	29.807	0.242	0.242	0.000	0.000	0.000	0.000
128	A	149	PRO	0	0.048	0.025	30.669	-0.376	-0.376	0.000	0.000	0.000	0.000
129	A	150	LEU	0	0.008	-0.030	26.481	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	151	ASN	0	-0.007	0.003	30.139	-0.313	-0.313	0.000	0.000	0.000	0.000
131	A	152	GLU	-1	-0.749	-0.860	32.746	-8.584	-8.584	0.000	0.000	0.000	0.000
132	A	153	LEU	0	-0.038	-0.002	24.873	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	154	LYS	1	0.879	0.930	28.249	9.573	9.573	0.000	0.000	0.000	0.000
134	A	155	ASP	-1	-0.864	-0.936	29.293	-8.941	-8.941	0.000	0.000	0.000	0.000
135	A	156	LYS	1	0.849	0.919	27.892	10.386	10.386	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.058	-0.052	23.867	-0.212	-0.212	0.000	0.000	0.000	0.000
137	A	158	GLU	-1	-0.862	-0.915	27.050	-10.322	-10.322	0.000	0.000	0.000	0.000
138	A	159	ALA	0	-0.050	-0.021	29.230	0.067	0.067	0.000	0.000	0.000	0.000
139	A	160	MET	0	-0.114	-0.047	25.797	-0.198	-0.198	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.857	-0.926	26.146	-10.039	-10.039	0.000	0.000	0.000	0.000
141	A	162	GLY	0	-0.012	-0.009	23.148	-0.316	-0.316	0.000	0.000	0.000	0.000
142	A	163	VAL	0	-0.069	-0.032	21.744	-0.699	-0.699	0.000	0.000	0.000	0.000
143	A	164	GLN	0	0.003	0.005	19.911	0.588	0.588	0.000	0.000	0.000	0.000
144	A	165	PHE	0	0.028	0.009	21.165	-0.567	-0.567	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.922	0.971	20.385	13.655	13.655	0.000	0.000	0.000	0.000
146	A	167	GLN	0	0.042	0.018	23.115	-0.283	-0.283	0.000	0.000	0.000	0.000
147	A	168	PHE	0	-0.010	-0.006	20.598	0.044	0.044	0.000	0.000	0.000	0.000
148	A	169	ASN	0	0.020	-0.011	25.635	0.177	0.177	0.000	0.000	0.000	0.000
149	A	170	SER	0	0.037	0.039	25.672	0.058	0.058	0.000	0.000	0.000	0.000
150	A	171	ILE	0	0.033	0.009	21.214	-0.396	-0.396	0.000	0.000	0.000	0.000
151	A	172	THR	0	0.012	-0.002	21.386	-0.694	-0.694	0.000	0.000	0.000	0.000
152	A	173	ASP	-1	-0.893	-0.944	21.074	-12.877	-12.877	0.000	0.000	0.000	0.000
153	A	174	TYR	0	-0.102	-0.078	17.836	-0.507	-0.507	0.000	0.000	0.000	0.000
154	A	175	HIS	0	-0.021	-0.056	16.490	-0.384	-0.384	0.000	0.000	0.000	0.000
155	A	176	SER	0	-0.027	-0.005	16.280	-1.209	-1.209	0.000	0.000	0.000	0.000
156	A	177	LEU	0	0.049	0.045	16.386	-0.568	-0.568	0.000	0.000	0.000	0.000
157	A	178	MET	0	0.005	-0.005	12.735	-0.590	-0.590	0.000	0.000	0.000	0.000
158	A	179	PHE	0	-0.064	-0.024	11.464	-1.562	-1.562	0.000	0.000	0.000	0.000
159	A	180	ASP	-1	-0.880	-0.937	11.621	-18.460	-18.460	0.000	0.000	0.000	0.000
160	A	181	LEU	0	-0.083	-0.048	11.747	-0.390	-0.390	0.000	0.000	0.000	0.000
161	A	182	GLY	0	0.019	0.026	7.735	-0.897	-0.897	0.000	0.000	0.000	0.000
162	A	183	ILE	0	-0.024	-0.018	7.153	-3.676	-3.676	0.000	0.000	0.000	0.000
163	A	184	ILE	0	-0.016	-0.007	8.683	-2.390	-2.390	0.000	0.000	0.000	0.000
164	A	185	ALA	0	0.039	0.018	6.050	1.210	1.210	0.000	0.000	0.000	0.000
165	A	186	ARG	1	0.918	0.975	8.132	25.881	25.881	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.977	0.976	11.341	18.922	18.922	0.000	0.000	0.000	0.000
167	A	188	LEU	0	-0.032	-0.007	14.330	0.493	0.493	0.000	0.000	0.000	0.000
168	A	189	ARG	1	0.991	0.986	17.174	15.751	15.751	0.000	0.000	0.000	0.000
169	A	190	SER	0	0.022	0.018	20.654	0.770	0.770	0.000	0.000	0.000	0.000
170	A	191	ALA	0	0.081	0.014	21.403	-0.552	-0.552	0.000	0.000	0.000	0.000
171	A	192	SER	0	-0.005	0.012	22.467	-0.423	-0.423	0.000	0.000	0.000	0.000
172	A	193	ASP	-1	-0.860	-0.937	17.876	-15.839	-15.839	0.000	0.000	0.000	0.000
173	A	194	ARG	1	0.889	0.943	17.588	12.714	12.714	0.000	0.000	0.000	0.000
174	A	195	SER	0	0.063	0.034	18.612	-0.271	-0.271	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.927	0.970	16.126	15.267	15.267	0.000	0.000	0.000	0.000
176	A	197	PHE	0	0.011	-0.011	10.375	-0.424	-0.424	0.000	0.000	0.000	0.000
177	A	198	TYR	0	0.041	0.011	14.822	-1.001	-1.001	0.000	0.000	0.000	0.000
178	A	199	ARG	1	0.966	0.976	17.167	13.321	13.321	0.000	0.000	0.000	0.000
179	A	200	LEU	0	-0.072	-0.020	11.727	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	201	ILE	0	0.014	0.009	11.208	-0.697	-0.697	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.855	-0.939	13.849	-14.339	-14.339	0.000	0.000	0.000	0.000
182	A	203	ALA	0	-0.047	-0.020	15.487	0.322	0.322	0.000	0.000	0.000	0.000
183	A	204	SER	0	-0.091	-0.047	12.073	-0.591	-0.591	0.000	0.000	0.000	0.000
184	A	205	LEU	0	-0.011	-0.010	13.529	-0.244	-0.244	0.000	0.000	0.000	0.000
185	A	206	TYR	0	-0.033	-0.012	16.070	0.971	0.971	0.000	0.000	0.000	0.000
186	A	207	GLY	0	0.025	-0.003	18.521	-0.394	-0.394	0.000	0.000	0.000	0.000
187	A	208	GLY	0	-0.037	-0.009	19.821	0.353	0.353	0.000	0.000	0.000	0.000
188	A	209	ILE	0	0.005	0.018	15.499	0.100	0.100	0.000	0.000	0.000	0.000
189	A	210	SER	0	0.102	0.037	15.525	-1.522	-1.522	0.000	0.000	0.000	0.000
190	A	211	SER	0	-0.004	-0.019	11.732	-1.251	-1.251	0.000	0.000	0.000	0.000
191	A	212	ALA	0	0.041	0.017	10.735	-2.526	-2.526	0.000	0.000	0.000	0.000
192	A	213	ILE	0	0.029	0.029	10.949	-1.768	-1.768	0.000	0.000	0.000	0.000
193	A	214	THR	0	-0.013	-0.005	8.113	-2.118	-2.118	0.000	0.000	0.000	0.000
194	A	215	ARG	1	0.832	0.918	2.285	48.431	49.928	0.381	-0.712	-1.166	0.005
195	A	216	SER	0	0.053	0.024	6.002	-5.371	-5.371	0.000	0.000	0.000	0.000
196	A	217	LEU	0	0.011	0.007	6.885	-2.683	-2.683	0.000	0.000	0.000	0.000
197	A	218	ARG	1	0.908	0.961	2.623	46.001	46.215	5.605	-1.260	-4.558	0.007
198	A	219	ASP	-1	-0.942	-0.984	2.442	-66.288	-62.948	1.701	-2.423	-2.618	-0.028
199	A	220	TYR	0	0.042	0.022	3.423	3.667	3.770	0.012	0.054	-0.169	0.000
200	A	221	LEU	0	-0.053	-0.031	5.705	5.277	5.277	0.000	0.000	0.000	0.000
201	A	222	LEU	0	-0.085	-0.003	4.057	-8.107	-7.819	-0.001	-0.033	-0.254	0.000
202	A	223	PRO	0	-0.008	-0.001	2.667	-15.846	-13.540	0.783	-1.272	-1.816	-0.013
203	A	224	GLU	-1	-0.935	-0.969	2.390	-41.466	-36.996	4.115	-3.807	-4.778	-0.016

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