FMO DATABASE

FMODB ID: LN429

Calculation Name: 4I84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I84

Chain ID: A

ChEMBL ID:

UniProt ID: P44602

Base Structure: X-ray

Registration Date: 2023-09-23

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4157337.509606
FMO2-HF: Nuclear repulsion	4045997.455088
FMO2-HF: Total energy	-111340.054518
FMO2-MP2: Total energy	-111671.235867

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:1:ARG)

Summations of interaction energy for fragment #1(A:1: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.
-66.88	-64.21	37.786	-19.51	-20.947	-0.181

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.876

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	3	LEU	0	0.003	0.015	3.301	3.256	5.322	0.012	-0.990	-1.088	0.002
4	A	4	PRO	0	-0.038	-0.012	3.224	-6.884	-5.987	0.077	-0.421	-0.554	-0.003
5	A	5	GLN	0	0.018	0.018	3.284	4.864	5.478	0.039	-0.186	-0.467	0.000
6	A	6	GLY	0	0.019	-0.004	5.877	-0.567	-0.567	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.014	0.001	9.350	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.010	-0.005	11.801	1.428	1.428	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.005	-0.003	15.298	-0.560	-0.560	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.023	-0.008	17.764	0.817	0.817	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.019	0.003	20.126	0.754	0.754	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.058	0.034	21.640	-0.567	-0.567	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.955	-0.973	22.219	-11.516	-11.516	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.022	-0.010	18.248	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.032	0.003	18.273	0.241	0.241	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.064	0.027	11.586	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.003	0.016	14.646	0.213	0.213	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.014	-0.021	9.004	-1.600	-1.600	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.038	0.022	12.412	0.779	0.779	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.006	0.008	12.515	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.015	-0.011	10.385	-2.323	-2.323	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.810	0.888	11.268	15.200	15.200	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.004	0.027	8.131	0.550	0.550	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.023	-0.024	11.907	0.301	0.301	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.018	-0.018	12.103	0.034	0.034	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.860	-0.927	16.261	-13.505	-13.505	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.045	-0.046	19.943	-0.570	-0.570	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.877	0.926	21.263	13.140	13.140	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.027	0.022	24.168	0.422	0.422	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.018	0.003	24.796	-0.462	-0.462	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.029	0.016	22.769	-0.359	-0.359	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.046	-0.002	18.699	0.093	0.093	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.023	-0.035	17.322	0.475	0.475	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.044	-0.012	13.234	0.462	0.462	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.743	-0.866	13.625	-20.453	-20.453	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.011	-0.036	8.319	-0.298	-0.298	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.025	0.032	5.356	0.295	0.295	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.058	-0.039	2.692	-0.560	1.578	0.342	-0.998	-1.482	-0.008
39	A	39	PHE	0	0.067	0.022	4.571	4.924	5.081	-0.001	-0.009	-0.146	0.000
40	A	40	ASP	-1	-0.739	-0.821	1.755	-141.082	-148.665	30.308	-12.755	-9.970	-0.141
41	A	41	ILE	0	0.009	0.007	4.655	4.682	4.834	-0.001	-0.044	-0.108	0.000
42	A	42	GLY	0	0.048	0.020	6.325	0.664	0.664	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.001	-0.022	7.096	4.286	4.286	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.033	-0.022	10.580	0.575	0.575	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.852	0.966	7.298	27.955	27.955	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.823	-0.898	10.563	-16.963	-16.963	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.023	0.012	9.452	-0.704	-0.704	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.817	-0.897	12.252	-14.144	-14.144	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.006	-0.010	13.350	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.839	0.913	17.693	14.426	14.426	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.026	-0.040	20.539	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.027	23.182	0.337	0.337	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.807	-0.902	26.839	-10.551	-10.551	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.002	-0.008	26.165	-0.479	-0.479	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.059	-0.037	26.048	-0.424	-0.424	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.010	0.011	24.451	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.004	0.006	20.644	-0.406	-0.406	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.013	0.015	17.316	0.264	0.264	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.056	-0.052	15.134	-1.099	-1.099	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.012	0.004	11.562	-0.200	-0.200	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.768	0.854	12.569	17.550	17.550	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.048	-0.028	6.413	-0.378	-0.378	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.042	-0.033	9.672	1.079	1.079	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.034	0.039	7.853	1.706	1.706	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.012	-0.010	7.433	0.864	0.864	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.063	-0.030	2.393	-6.815	-5.188	3.913	-1.774	-3.766	-0.001
67	A	67	ALA	0	0.021	0.013	3.905	1.052	1.449	0.003	-0.103	-0.298	0.000
68	A	68	SER	0	0.005	-0.008	2.194	-23.631	-22.475	2.983	-1.852	-2.287	-0.030
69	A	69	GLN	0	-0.032	-0.011	2.829	13.583	14.631	0.112	-0.376	-0.784	0.000
70	A	70	ILE	0	-0.039	-0.026	4.938	-1.259	-1.258	-0.001	-0.002	0.003	0.000
71	A	71	GLN	0	0.039	-0.006	6.664	5.527	5.527	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.004	0.023	9.822	2.503	2.503	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.841	0.917	11.661	17.722	17.722	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.025	0.012	11.899	-1.288	-1.288	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.035	-0.036	14.361	1.014	1.014	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.031	0.023	17.426	-0.474	-0.474	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.038	-0.026	19.883	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.050	0.035	22.427	0.649	0.649	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.741	0.875	20.941	11.589	11.589	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.048	0.020	14.474	-0.244	-0.244	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.022	-0.012	16.064	0.212	0.212	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.010	-0.001	8.256	-0.684	-0.684	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.016	0.005	12.379	0.525	0.525	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.046	0.001	5.555	1.883	1.883	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.038	0.008	9.938	-0.210	-0.210	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.097	-0.039	6.655	3.194	3.194	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.023	0.014	8.109	-0.646	-0.646	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.051	-0.024	7.057	-4.496	-4.496	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.009	0.002	6.575	3.445	3.445	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.017	0.025	8.178	-2.925	-2.925	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.043	0.007	9.249	1.127	1.127	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.012	-0.002	12.010	0.821	0.821	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.028	-0.022	14.948	-0.673	-0.673	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.001	0.033	12.221	0.103	0.103	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.923	-0.959	14.184	-14.725	-14.725	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.001	-0.003	12.680	-0.809	-0.809	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.052	-0.028	16.474	1.624	1.624	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.028	0.016	17.304	-0.232	-0.232	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.016	0.014	20.537	0.561	0.561	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.023	0.011	21.503	0.547	0.547	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.001	0.004	14.242	-0.621	-0.621	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.004	-0.008	17.245	0.664	0.664	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.027	0.014	12.782	-0.977	-0.977	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.013	-0.001	13.524	0.820	0.820	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.025	-0.004	11.285	-1.432	-1.432	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.737	0.853	13.358	14.740	14.740	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.711	-0.852	15.325	-20.104	-20.104	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.012	0.031	17.162	1.115	1.115	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.801	-0.881	18.510	-16.633	-16.633	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.886	0.936	19.644	14.176	14.176	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.044	-0.005	20.904	0.483	0.483	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.015	-0.015	22.863	0.349	0.349	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.901	-0.942	25.559	-11.331	-11.331	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.067	-0.049	27.023	0.300	0.300	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.061	0.035	30.148	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.008	-0.025	31.433	-0.437	-0.437	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.107	0.063	28.572	-0.141	-0.141	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.012	-0.028	28.201	-0.427	-0.427	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.008	0.004	28.330	0.016	0.016	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.013	0.025	23.910	-0.368	-0.368	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.910	0.962	24.003	11.699	11.699	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.005	0.002	16.780	-0.202	-0.202	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.004	-0.013	20.514	0.517	0.517	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.753	0.828	17.775	14.967	14.967	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.908	0.950	14.192	20.891	20.891	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.051	-0.033	17.893	0.037	0.037	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.913	0.965	20.322	13.888	13.888	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.851	-0.944	23.017	-12.138	-12.138	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.001	0.004	25.285	0.385	0.385	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.033	0.001	23.296	-0.437	-0.437	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.028	0.002	18.815	-0.546	-0.546	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.030	-0.010	15.068	0.090	0.090	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.887	0.929	9.246	28.680	28.680	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.903	-0.951	15.222	-15.956	-15.956	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.012	0.015	12.116	-1.626	-1.626	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.034	-0.029	11.442	1.674	1.674	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.001	-0.002	11.027	-2.386	-2.386	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.013	-0.003	11.729	1.663	1.663	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.000	-0.012	12.234	-2.826	-2.826	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.830	0.890	12.794	21.507	21.507	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.023	0.032	15.238	0.613	0.613	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.857	0.923	16.262	14.714	14.714	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.027	-0.016	15.844	-0.704	-0.704	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.853	0.921	18.899	12.876	12.876	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.014	-0.011	21.317	-0.473	-0.473	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.912	0.950	23.099	12.395	12.395	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.803	-0.889	25.389	-11.150	-11.150	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.031	-0.034	20.966	0.362	0.362	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.004	0.014	18.705	-0.557	-0.557	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.041	-0.007	19.732	0.561	0.561	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.015	0.013	15.436	-1.005	-1.005	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.011	-0.021	16.524	0.687	0.687	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.065	0.019	15.531	-1.220	-1.220	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.739	-0.823	16.079	-15.863	-15.863	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.943	1.002	16.124	16.771	16.771	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.070	-0.027	15.718	-1.284	-1.284	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.009	-0.003	16.267	1.035	1.035	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.008	-0.006	16.595	-1.827	-1.827	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.797	-0.897	16.577	-17.669	-17.669	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.016	0.027	18.828	0.291	0.291	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.892	-0.934	19.697	-12.479	-12.479	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.020	-0.012	19.228	-0.749	-0.749	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.812	-0.899	22.092	-11.046	-11.046	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.009	-0.003	24.257	-0.352	-0.352	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.012	-0.004	25.758	0.509	0.509	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.016	-0.009	29.295	-0.249	-0.249	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.018	-0.006	31.079	0.442	0.442	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.012	0.031	27.739	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.856	0.930	26.299	11.629	11.629	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.031	-0.002	22.664	-0.527	-0.527	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.016	-0.011	23.144	0.603	0.603	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.005	0.016	19.941	-0.759	-0.759	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.011	-0.032	20.689	0.626	0.626	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.002	-0.012	20.430	-0.504	-0.504	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.069	0.037	21.583	0.650	0.650	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.016	-0.027	22.844	0.616	0.616	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.010	-0.003	22.269	-1.293	-1.293	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.017	0.006	21.595	0.536	0.536	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.019	-0.015	23.311	-0.539	-0.539	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.046	-0.022	21.278	0.237	0.237	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.019	-0.001	25.159	-0.255	-0.255	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.008	-0.012	27.766	-0.190	-0.190	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.036	-0.009	29.579	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.892	-0.942	30.468	-9.864	-9.864	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.039	0.022	26.185	-0.463	-0.463	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.039	-0.012	27.348	0.303	0.303	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.021	0.015	25.585	-0.433	-0.433	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.028	-0.007	26.966	0.460	0.460	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.021	0.002	26.902	-0.425	-0.425	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.022	-0.006	24.029	0.108	0.108	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.022	-0.012	26.038	0.078	0.078	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.779	-0.894	23.591	-12.120	-12.120	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.746	-0.854	21.898	-14.519	-14.519	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.041	-0.040	24.021	0.183	0.183	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.004	0.011	24.547	0.293	0.293	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.017	0.007	20.416	-0.168	-0.168	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.032	-0.023	22.874	0.285	0.285	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.015	-0.005	22.074	-0.441	-0.441	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.005	-0.002	20.635	0.485	0.485	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.022	-0.010	20.486	-0.821	-0.821	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.019	0.004	20.728	0.261	0.261	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.006	0.000	21.024	-1.277	-1.277	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.867	-0.935	21.884	-11.867	-11.867	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.021	0.040	22.562	0.156	0.156	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.045	-0.034	23.505	0.683	0.683	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.015	0.015	22.738	-0.548	-0.548	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.839	0.907	25.652	10.767	10.767	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.003	-0.005	27.135	-0.461	-0.461	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.101	0.069	29.075	0.367	0.367	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.862	-0.919	30.273	-9.103	-9.103	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.013	-0.010	26.491	-0.466	-0.466	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.053	-0.018	27.010	0.553	0.553	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.014	0.020	24.361	-0.541	-0.541	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.029	0.021	25.086	0.095	0.095	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.046	0.024	24.600	-0.623	-0.623	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.843	0.945	25.570	10.460	10.460	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.114	0.071	27.155	-0.281	-0.281	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.784	0.867	25.702	11.425	11.425	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.059	-0.020	32.092	0.072	0.072	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.029	-0.006	30.073	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.015	0.015	32.520	0.049	0.049	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.023	0.004	27.601	0.067	0.067	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.833	-0.897	29.789	-9.472	-9.472	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.070	-0.051	26.710	-0.304	-0.304	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.007	-0.015	25.102	0.347	0.347	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.005	0.001	25.241	-0.563	-0.563	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.020	-0.004	25.071	0.365	0.365	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.014	-0.013	25.549	-0.875	-0.875	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.039	-0.051	26.502	0.962	0.962	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.104	0.057	26.866	-0.100	-0.100	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.043	-0.005	27.772	0.363	0.363	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.015	0.003	26.416	-0.466	-0.466	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.810	-0.896	29.491	-9.206	-9.206	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	0.012	31.035	-0.283	-0.283	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.019	-0.026	32.904	0.289	0.289	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.845	0.917	35.246	7.484	7.484	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.021	0.002	36.406	0.125	0.125	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.003	-0.015	39.194	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.042	-0.028	42.339	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.942	0.993	38.076	7.985	7.985	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.017	-0.025	33.863	0.115	0.115	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.024	0.021	34.939	0.291	0.291	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.847	0.921	34.645	8.706	8.706	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.021	0.004	30.437	-0.332	-0.332	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.048	-0.028	31.151	0.372	0.372	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.006	0.010	29.524	-0.456	-0.456	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.076	-0.067	29.483	0.340	0.340	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.036	0.013	28.474	-0.454	-0.454	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.769	-0.875	30.300	-9.476	-9.476	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.831	-0.898	30.624	-9.135	-9.135	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.017	0.002	30.052	-0.412	-0.412	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.038	-0.025	29.359	0.386	0.386	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.032	-0.016	30.025	-0.391	-0.391	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.066	0.010	28.181	0.618	0.618	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.016	0.003	31.757	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.926	0.959	29.852	9.863	9.863	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.032	0.013	30.678	-0.266	-0.266	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.885	-0.940	31.384	-8.685	-8.685	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	0.000	31.401	-0.256	-0.256	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.921	0.948	33.618	9.405	9.405	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.069	0.045	34.463	-0.283	-0.283	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.848	-0.914	36.442	-7.978	-7.978	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.094	-0.028	38.363	0.374	0.374	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.812	-0.910	38.230	-7.711	-7.711	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.032	0.018	34.732	-0.290	-0.290	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.049	-0.018	35.457	0.254	0.254	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.040	0.022	33.492	-0.342	-0.342	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.029	-0.001	34.342	0.377	0.377	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.003	0.028	33.445	-0.453	-0.453	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.827	-0.907	32.965	-9.152	-9.152	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.056	0.019	36.761	0.123	0.123	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.886	0.944	37.255	8.536	8.536	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.084	-0.055	34.809	0.196	0.196	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.937	0.983	38.213	7.539	7.539	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.013	0.022	34.145	-0.217	-0.217	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.772	0.888	33.784	9.444	9.444	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.020	0.008	34.828	-0.297	-0.297	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.010	0.008	34.691	0.360	0.360	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.030	-0.009	34.576	-0.346	-0.346	0.000	0.000	0.000	0.000
280	A	280	GLN	0	0.022	0.023	33.682	0.360	0.360	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.032	-0.003	36.616	-0.039	-0.039	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.023	-0.007	36.900	-0.139	-0.139	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.060	-0.015	35.169	-0.116	-0.116	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.849	0.912	35.628	9.061	9.061	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.030	0.016	35.895	-0.263	-0.263	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.076	-0.038	37.766	0.279	0.279	0.000	0.000	0.000	0.000
287	A	287	SER	0	0.052	-0.009	38.681	-0.177	-0.177	0.000	0.000	0.000	0.000
288	A	288	PRO	0	-0.047	-0.006	40.865	0.164	0.164	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.862	0.942	42.161	7.628	7.628	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.022	0.013	39.184	-0.243	-0.243	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.043	-0.013	39.954	0.325	0.325	0.000	0.000	0.000	0.000
292	A	292	PHE	0	0.058	0.009	37.875	-0.250	-0.250	0.000	0.000	0.000	0.000
293	A	293	THR	0	-0.004	-0.004	39.218	0.249	0.249	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.037	0.007	38.941	-0.269	-0.269	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.895	0.955	40.478	7.401	7.401	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.023	-0.027	41.539	0.261	0.261	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.020	0.020	39.606	-0.223	-0.223	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.024	-0.007	40.051	0.230	0.230	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.036	0.018	39.531	-0.232	-0.232	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.078	-0.035	39.337	0.127	0.127	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.087	0.041	39.498	-0.174	-0.174	0.000	0.000	0.000	0.000

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