FMO DATABASE

FMODB ID: 5373Z

Calculation Name: 4FBD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FBD

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2135239.621129
FMO2-HF: Nuclear repulsion	2055841.777492
FMO2-HF: Total energy	-79397.843638
FMO2-MP2: Total energy	-79629.366464

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:14:ARG)

Summations of interaction energy for fragment #1(A:14: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.
-67.161	-73.181	14.018	2.313	-10.312	-0.063

Interaction energy analysis for fragmet #1(A:14:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.911

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	16	ALA	0	0.035	0.019	2.631	10.429	1.694	0.165	9.094	-0.525	-0.005
4	A	17	PRO	0	0.036	0.012	5.904	-0.063	-0.063	0.000	0.000	0.000	0.000
5	A	18	ALA	0	0.009	0.012	8.979	0.715	0.715	0.000	0.000	0.000	0.000
6	A	19	ASP	-1	-0.998	-0.996	6.510	-22.796	-22.796	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.077	-0.033	6.968	-2.149	-2.149	0.000	0.000	0.000	0.000
8	A	21	PRO	0	0.029	0.019	10.056	0.912	0.912	0.000	0.000	0.000	0.000
9	A	22	LEU	0	-0.018	-0.023	8.101	-0.376	-0.376	0.000	0.000	0.000	0.000
10	A	23	GLY	0	0.071	0.018	12.050	1.227	1.227	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.066	-0.048	14.808	-0.910	-0.910	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.825	-0.908	17.415	-13.152	-13.152	0.000	0.000	0.000	0.000
13	A	26	PRO	0	-0.051	-0.043	19.615	0.002	0.002	0.000	0.000	0.000	0.000
14	A	27	PHE	0	-0.073	-0.013	22.786	0.439	0.439	0.000	0.000	0.000	0.000
15	A	28	CYS	0	0.033	0.026	20.584	0.047	0.047	0.000	0.000	0.000	0.000
16	A	29	TYR	0	-0.027	-0.009	20.074	0.513	0.513	0.000	0.000	0.000	0.000
17	A	40	SER	0	0.020	0.006	21.298	-0.155	-0.155	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.943	0.966	23.127	11.105	11.105	0.000	0.000	0.000	0.000
19	A	42	ILE	0	0.011	0.020	21.188	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	43	SER	0	-0.026	-0.031	24.750	0.433	0.433	0.000	0.000	0.000	0.000
21	A	44	GLY	0	0.001	-0.004	27.206	-0.185	-0.185	0.000	0.000	0.000	0.000
22	A	45	VAL	0	0.035	0.033	23.449	0.023	0.023	0.000	0.000	0.000	0.000
23	A	46	THR	0	0.022	0.020	25.899	-0.222	-0.222	0.000	0.000	0.000	0.000
24	A	47	LYS	1	0.948	0.964	22.448	11.534	11.534	0.000	0.000	0.000	0.000
25	A	48	GLU	-1	-0.851	-0.929	21.206	-12.003	-12.003	0.000	0.000	0.000	0.000
26	A	49	GLU	-1	-0.918	-0.961	21.322	-11.932	-11.932	0.000	0.000	0.000	0.000
27	A	50	PHE	0	-0.043	-0.023	17.231	-0.589	-0.589	0.000	0.000	0.000	0.000
28	A	51	LEU	0	0.007	0.001	15.314	-0.776	-0.776	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.938	-0.956	16.495	-14.900	-14.900	0.000	0.000	0.000	0.000
30	A	53	LYS	1	1.051	1.009	17.580	12.059	12.059	0.000	0.000	0.000	0.000
31	A	54	VAL	0	-0.057	-0.014	12.710	-0.876	-0.876	0.000	0.000	0.000	0.000
32	A	55	ASN	0	0.001	-0.012	12.716	-2.598	-2.598	0.000	0.000	0.000	0.000
33	A	56	GLU	-1	-0.926	-0.935	13.460	-15.220	-15.220	0.000	0.000	0.000	0.000
34	A	57	LEU	0	-0.078	-0.068	14.253	-0.358	-0.358	0.000	0.000	0.000	0.000
35	A	58	VAL	0	-0.061	-0.025	8.362	-1.090	-1.090	0.000	0.000	0.000	0.000
36	A	59	THR	0	-0.039	-0.030	10.089	-0.811	-0.811	0.000	0.000	0.000	0.000
37	A	60	ARG	1	0.906	0.974	11.410	16.679	16.679	0.000	0.000	0.000	0.000
38	A	61	ASP	-1	-0.897	-0.939	11.982	-22.591	-22.591	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.006	-0.008	8.505	-1.871	-1.871	0.000	0.000	0.000	0.000
40	A	63	GLY	0	-0.025	-0.007	7.816	-2.888	-2.888	0.000	0.000	0.000	0.000
41	A	64	ILE	0	-0.065	-0.022	7.653	-1.380	-1.380	0.000	0.000	0.000	0.000
42	A	65	GLU	-1	-0.944	-0.960	3.933	-47.095	-46.946	-0.001	-0.027	-0.121	0.000
43	A	66	PHE	0	0.030	0.000	2.152	1.759	3.087	2.118	-1.261	-2.185	-0.003
44	A	67	PHE	0	-0.019	-0.031	1.831	-36.870	-38.426	11.410	-4.699	-5.155	-0.056
45	A	68	GLN	0	-0.086	-0.069	3.557	7.508	8.304	0.039	-0.213	-0.623	0.002
46	A	69	GLY	0	0.033	0.022	5.381	0.992	1.045	-0.001	-0.003	-0.049	0.000
47	A	70	TYR	0	0.007	-0.005	9.031	1.668	1.668	0.000	0.000	0.000	0.000
48	A	71	ALA	0	0.029	0.044	10.391	0.655	0.655	0.000	0.000	0.000	0.000
49	A	72	PRO	0	-0.007	-0.020	9.313	-2.051	-2.051	0.000	0.000	0.000	0.000
50	A	73	PHE	0	0.011	0.010	10.042	-0.916	-0.916	0.000	0.000	0.000	0.000
51	A	74	CYS	0	-0.001	0.028	11.118	0.631	0.631	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.911	0.947	3.033	46.233	48.178	0.288	-0.578	-1.654	-0.001
53	A	76	HIS	1	0.830	0.920	6.910	35.425	35.425	0.000	0.000	0.000	0.000
54	A	77	LEU	0	0.053	0.051	6.517	-6.161	-6.161	0.000	0.000	0.000	0.000
55	A	78	TYR	0	-0.004	0.014	8.344	2.390	2.390	0.000	0.000	0.000	0.000
56	A	79	ILE	0	0.038	0.026	10.965	-1.086	-1.086	0.000	0.000	0.000	0.000
57	A	80	PRO	0	0.033	-0.004	13.628	0.766	0.766	0.000	0.000	0.000	0.000
58	A	81	ASN	0	-0.030	-0.025	17.149	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	82	PHE	0	-0.005	-0.004	17.441	0.824	0.824	0.000	0.000	0.000	0.000
60	A	83	VAL	0	-0.013	-0.001	21.263	0.547	0.547	0.000	0.000	0.000	0.000
61	A	84	GLY	0	0.000	0.009	23.540	0.508	0.508	0.000	0.000	0.000	0.000
62	A	85	ALA	0	0.002	0.011	22.112	0.409	0.409	0.000	0.000	0.000	0.000
63	A	86	LEU	0	0.036	0.015	23.821	-0.256	-0.256	0.000	0.000	0.000	0.000
64	A	87	PRO	0	-0.012	0.008	22.676	-0.376	-0.376	0.000	0.000	0.000	0.000
65	A	88	GLY	0	-0.010	-0.007	23.133	0.462	0.462	0.000	0.000	0.000	0.000
66	A	89	SER	0	-0.086	-0.055	23.734	0.181	0.181	0.000	0.000	0.000	0.000
67	A	90	LEU	0	0.056	0.034	25.841	-0.236	-0.236	0.000	0.000	0.000	0.000
68	A	91	PRO	0	0.013	0.001	26.444	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	92	ILE	0	-0.047	-0.009	27.894	0.325	0.325	0.000	0.000	0.000	0.000
70	A	93	THR	0	-0.042	-0.035	30.805	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	94	ALA	0	0.038	0.003	33.119	0.101	0.101	0.000	0.000	0.000	0.000
72	A	95	ASP	-1	-0.868	-0.924	36.462	-8.002	-8.002	0.000	0.000	0.000	0.000
73	A	96	ASN	0	-0.049	-0.035	32.133	0.196	0.196	0.000	0.000	0.000	0.000
74	A	97	GLU	-1	-0.903	-0.946	35.420	-8.590	-8.590	0.000	0.000	0.000	0.000
75	A	98	HIS	0	0.000	-0.007	36.385	-0.080	-0.080	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.038	-0.021	37.182	0.172	0.172	0.000	0.000	0.000	0.000
77	A	100	LEU	0	-0.075	-0.013	32.442	-0.103	-0.103	0.000	0.000	0.000	0.000
78	A	101	ARG	1	0.871	0.949	36.196	8.067	8.067	0.000	0.000	0.000	0.000
79	A	102	SER	0	-0.014	-0.022	35.999	-0.260	-0.260	0.000	0.000	0.000	0.000
80	A	103	GLY	0	0.049	0.010	36.622	0.290	0.290	0.000	0.000	0.000	0.000
81	A	104	TYR	0	0.004	0.005	36.441	-0.313	-0.313	0.000	0.000	0.000	0.000
82	A	105	ILE	0	0.020	0.012	34.004	0.160	0.160	0.000	0.000	0.000	0.000
83	A	106	ALA	0	0.059	0.037	34.400	-0.194	-0.194	0.000	0.000	0.000	0.000
84	A	107	ARG	1	0.762	0.834	25.858	11.264	11.264	0.000	0.000	0.000	0.000
85	A	108	ARG	1	0.965	0.982	28.809	10.381	10.381	0.000	0.000	0.000	0.000
86	A	109	PRO	0	0.001	0.000	34.194	0.062	0.062	0.000	0.000	0.000	0.000
87	A	110	ASN	0	-0.014	-0.015	34.473	0.083	0.083	0.000	0.000	0.000	0.000
88	A	111	GLU	-1	-0.769	-0.832	30.668	-10.541	-10.541	0.000	0.000	0.000	0.000
89	A	112	LEU	0	-0.007	-0.023	35.258	0.228	0.228	0.000	0.000	0.000	0.000
90	A	113	PRO	0	-0.034	-0.011	34.945	-0.282	-0.282	0.000	0.000	0.000	0.000
91	A	114	VAL	0	-0.017	-0.019	31.234	0.003	0.003	0.000	0.000	0.000	0.000
92	A	115	LEU	0	-0.030	0.003	34.572	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	116	THR	0	-0.060	-0.026	30.675	-0.462	-0.462	0.000	0.000	0.000	0.000
94	A	117	ARG	1	0.915	0.938	29.532	10.340	10.340	0.000	0.000	0.000	0.000
95	A	118	TRP	0	-0.055	-0.036	31.254	-0.436	-0.436	0.000	0.000	0.000	0.000
96	A	119	PHE	0	0.044	0.023	30.499	0.282	0.282	0.000	0.000	0.000	0.000
97	A	120	PRO	0	0.022	0.010	33.683	-0.247	-0.247	0.000	0.000	0.000	0.000
98	A	121	MET	0	0.061	0.017	33.506	-0.224	-0.224	0.000	0.000	0.000	0.000
99	A	122	SER	0	-0.082	-0.042	36.477	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	123	TYR	0	0.043	0.024	33.089	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	124	ALA	0	0.023	-0.003	32.240	-0.094	-0.094	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.816	0.914	33.340	7.739	7.739	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.871	-0.923	35.267	-8.189	-8.189	0.000	0.000	0.000	0.000
104	A	127	ALA	0	-0.048	-0.026	32.402	0.010	0.010	0.000	0.000	0.000	0.000
105	A	128	LEU	0	-0.068	-0.038	27.672	-0.355	-0.355	0.000	0.000	0.000	0.000
106	A	129	MET	0	0.032	0.018	27.939	0.307	0.307	0.000	0.000	0.000	0.000
107	A	130	PRO	0	-0.035	-0.027	24.994	-0.379	-0.379	0.000	0.000	0.000	0.000
108	A	131	ALA	0	-0.034	0.002	20.689	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.038	0.013	18.874	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	133	PHE	0	-0.052	-0.036	14.761	-0.760	-0.760	0.000	0.000	0.000	0.000
111	A	134	LEU	0	0.024	0.012	15.566	0.982	0.982	0.000	0.000	0.000	0.000
112	A	135	ASP	-1	-0.838	-0.911	11.324	-27.059	-27.059	0.000	0.000	0.000	0.000
113	A	136	LEU	0	-0.002	-0.012	11.381	1.749	1.749	0.000	0.000	0.000	0.000
114	A	137	ILE	0	-0.005	-0.017	11.083	-2.764	-2.764	0.000	0.000	0.000	0.000
115	A	138	LEU	0	-0.013	-0.013	7.518	1.226	1.226	0.000	0.000	0.000	0.000
116	A	139	TYR	0	0.051	0.007	11.422	-0.865	-0.865	0.000	0.000	0.000	0.000
117	A	140	SER	0	0.008	0.012	12.125	0.237	0.237	0.000	0.000	0.000	0.000
118	A	141	ARG	1	0.942	0.974	12.971	17.551	17.551	0.000	0.000	0.000	0.000
119	A	142	GLU	-1	-0.898	-0.962	14.273	-16.946	-16.946	0.000	0.000	0.000	0.000
120	A	143	GLN	0	-0.049	-0.041	15.954	1.438	1.438	0.000	0.000	0.000	0.000
121	A	144	ILE	0	0.085	0.054	15.905	0.554	0.554	0.000	0.000	0.000	0.000
122	A	145	ALA	0	-0.006	0.033	18.961	0.785	0.785	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.924	0.948	19.200	15.574	15.574	0.000	0.000	0.000	0.000
124	A	147	GLU	-1	-0.906	-0.951	20.263	-14.594	-14.594	0.000	0.000	0.000	0.000
125	A	148	THR	0	0.015	-0.005	22.375	0.486	0.486	0.000	0.000	0.000	0.000
126	A	149	ALA	0	-0.034	-0.019	24.863	0.510	0.510	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.012	-0.008	26.197	0.471	0.471	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.971	-0.979	27.000	-10.444	-10.444	0.000	0.000	0.000	0.000
129	A	152	SER	0	-0.052	-0.025	28.721	0.429	0.429	0.000	0.000	0.000	0.000
130	A	153	ASN	0	-0.107	-0.065	30.327	0.331	0.331	0.000	0.000	0.000	0.000
131	A	154	THR	0	-0.029	0.003	30.081	0.367	0.367	0.000	0.000	0.000	0.000
132	A	155	ALA	0	-0.003	-0.003	29.636	-0.289	-0.289	0.000	0.000	0.000	0.000
133	A	156	VAL	0	-0.013	-0.014	23.547	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	157	VAL	0	-0.010	0.001	25.506	0.080	0.080	0.000	0.000	0.000	0.000
135	A	158	ILE	0	-0.018	-0.015	19.109	-0.303	-0.303	0.000	0.000	0.000	0.000
136	A	159	ASP	-1	-0.822	-0.904	20.999	-12.017	-12.017	0.000	0.000	0.000	0.000
137	A	160	PRO	0	-0.045	-0.030	18.515	-0.644	-0.644	0.000	0.000	0.000	0.000
138	A	161	ASN	0	-0.025	-0.022	17.413	-0.811	-0.811	0.000	0.000	0.000	0.000
139	A	162	ALA	0	-0.013	0.014	17.758	-0.180	-0.180	0.000	0.000	0.000	0.000
140	A	163	PRO	0	0.044	0.015	13.625	-0.535	-0.535	0.000	0.000	0.000	0.000
141	A	164	ALA	0	0.004	0.009	9.767	0.122	0.122	0.000	0.000	0.000	0.000
142	A	165	TRP	0	-0.048	-0.023	6.800	-1.378	-1.378	0.000	0.000	0.000	0.000
143	A	166	SER	0	0.008	0.002	11.099	0.918	0.918	0.000	0.000	0.000	0.000
144	A	167	ILE	0	-0.004	-0.018	12.978	-0.665	-0.665	0.000	0.000	0.000	0.000
145	A	168	ILE	0	0.040	0.024	14.490	0.985	0.985	0.000	0.000	0.000	0.000
146	A	169	ALA	0	-0.005	-0.005	16.028	0.959	0.959	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.016	0.010	15.873	-1.224	-1.224	0.000	0.000	0.000	0.000
148	A	171	LYS	1	0.918	0.961	16.322	17.170	17.170	0.000	0.000	0.000	0.000
149	A	172	ALA	0	0.042	0.032	17.106	-0.900	-0.900	0.000	0.000	0.000	0.000
150	A	173	GLN	0	-0.116	-0.084	14.403	0.996	0.996	0.000	0.000	0.000	0.000
151	A	174	ASN	0	0.056	0.025	18.297	-0.355	-0.355	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.823	-0.880	15.837	-16.008	-16.008	0.000	0.000	0.000	0.000
153	A	176	LYS	1	0.925	0.977	10.058	25.117	25.117	0.000	0.000	0.000	0.000
154	A	177	TYR	0	0.026	0.009	10.562	-1.690	-1.690	0.000	0.000	0.000	0.000
155	A	178	SER	0	0.029	0.011	10.999	0.591	0.591	0.000	0.000	0.000	0.000
156	A	179	LEU	0	0.009	0.016	12.661	0.634	0.634	0.000	0.000	0.000	0.000
157	A	180	PRO	0	-0.016	0.014	16.355	-0.093	-0.093	0.000	0.000	0.000	0.000
158	A	181	MET	0	0.041	0.028	17.901	0.946	0.946	0.000	0.000	0.000	0.000
159	A	182	ALA	0	0.030	0.027	20.439	0.151	0.151	0.000	0.000	0.000	0.000
160	A	183	PRO	0	0.055	0.015	24.011	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	184	ILE	0	0.077	0.031	25.458	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	185	THR	0	-0.037	-0.015	23.500	0.343	0.343	0.000	0.000	0.000	0.000
163	A	186	MET	0	-0.013	-0.003	21.090	-0.125	-0.125	0.000	0.000	0.000	0.000
164	A	187	LEU	0	-0.012	0.003	24.271	0.043	0.043	0.000	0.000	0.000	0.000
165	A	188	ARG	1	1.006	1.017	27.292	10.936	10.936	0.000	0.000	0.000	0.000
166	A	189	ASN	0	-0.003	-0.005	22.295	0.447	0.447	0.000	0.000	0.000	0.000
167	A	190	THR	0	-0.084	-0.047	25.527	-0.081	-0.081	0.000	0.000	0.000	0.000
168	A	191	LEU	0	0.005	0.010	27.456	0.215	0.215	0.000	0.000	0.000	0.000
169	A	192	ILE	0	0.058	0.026	28.926	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	193	GLU	-1	-0.995	-0.998	30.785	-8.697	-8.697	0.000	0.000	0.000	0.000
171	A	194	GLU	-1	-0.833	-0.886	32.351	-9.034	-9.034	0.000	0.000	0.000	0.000
172	A	195	GLY	0	-0.057	0.005	28.715	-0.239	-0.239	0.000	0.000	0.000	0.000
173	A	196	GLY	0	-0.020	-0.035	25.654	0.119	0.119	0.000	0.000	0.000	0.000
174	A	197	SER	0	-0.050	-0.052	21.604	0.219	0.219	0.000	0.000	0.000	0.000
175	A	198	GLY	0	0.063	0.043	24.692	0.265	0.265	0.000	0.000	0.000	0.000
176	A	199	VAL	0	-0.080	-0.035	21.387	0.225	0.225	0.000	0.000	0.000	0.000
177	A	200	ALA	0	0.006	-0.004	24.615	0.113	0.113	0.000	0.000	0.000	0.000
178	A	201	LEU	0	0.013	-0.002	23.350	-0.498	-0.498	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.808	-0.886	17.840	-15.735	-15.735	0.000	0.000	0.000	0.000
180	A	203	ARG	1	0.954	0.939	21.429	10.725	10.725	0.000	0.000	0.000	0.000
181	A	204	GLU	-1	-0.917	-0.953	19.560	-14.319	-14.319	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.034	0.032	17.715	-0.152	-0.152	0.000	0.000	0.000	0.000
183	A	206	TYR	0	-0.015	-0.022	19.279	0.142	0.142	0.000	0.000	0.000	0.000
184	A	207	LYS	1	0.923	0.955	22.809	12.473	12.473	0.000	0.000	0.000	0.000
185	A	208	ALA	0	0.036	0.029	18.343	0.272	0.272	0.000	0.000	0.000	0.000
186	A	209	SER	0	-0.023	-0.043	20.473	0.256	0.256	0.000	0.000	0.000	0.000
187	A	210	VAL	0	-0.010	-0.020	21.381	0.341	0.341	0.000	0.000	0.000	0.000
188	A	211	ALA	0	-0.047	-0.033	22.109	0.420	0.420	0.000	0.000	0.000	0.000
189	A	212	TYR	0	-0.022	-0.028	19.922	0.382	0.382	0.000	0.000	0.000	0.000
190	A	213	TRP	0	-0.024	-0.013	21.411	0.665	0.665	0.000	0.000	0.000	0.000
191	A	214	LYS	1	0.927	0.974	25.325	11.173	11.173	0.000	0.000	0.000	0.000
192	A	215	THR	0	0.012	-0.004	25.398	0.280	0.280	0.000	0.000	0.000	0.000
193	A	216	HIS	1	0.901	0.955	22.848	13.027	13.027	0.000	0.000	0.000	0.000
194	A	217	ALA	0	0.002	0.010	26.634	0.030	0.030	0.000	0.000	0.000	0.000
195	A	218	ILE	0	0.015	0.009	25.787	-0.184	-0.184	0.000	0.000	0.000	0.000
196	A	219	VAL	0	0.027	0.023	28.013	0.350	0.350	0.000	0.000	0.000	0.000
197	A	220	MET	0	-0.041	-0.030	30.400	-0.103	-0.103	0.000	0.000	0.000	0.000
198	A	221	ASP	-1	-0.930	-0.956	33.071	-8.233	-8.233	0.000	0.000	0.000	0.000
199	A	222	LYS	1	0.943	0.966	36.244	8.394	8.394	0.000	0.000	0.000	0.000
200	A	223	GLU	-1	-0.767	-0.867	38.550	-8.036	-8.036	0.000	0.000	0.000	0.000
201	A	224	SER	0	-0.028	-0.018	41.139	0.032	0.032	0.000	0.000	0.000	0.000
202	A	225	SER	0	-0.026	-0.015	40.480	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	226	LEU	0	-0.043	-0.013	41.626	0.012	0.012	0.000	0.000	0.000	0.000
204	A	227	GLU	-1	-0.947	-0.961	43.618	-7.254	-7.254	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ARG)