FMO DATABASE

FMODB ID: YV912

Calculation Name: 2AR7-A-Xray372

Preferred Name: Adenylate kinase 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2AR7

Chain ID: A

ChEMBL ID: CHEMBL4926

UniProt ID: P27144

Base Structure: X-ray

Registration Date: 2023-09-22

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2557080.131572
FMO2-HF: Nuclear repulsion	2469997.921914
FMO2-HF: Total energy	-87082.209658
FMO2-MP2: Total energy	-87339.499357

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:LYS)

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

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.
5.883	7.96	-0.013	-0.94	-1.123	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.019 / q_NPA : 1.017

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	LEU	0	0.025	0.022	3.867	3.298	5.168	-0.011	-0.910	-0.949	0.002
4	A	7	ARG	1	0.788	0.909	5.893	36.265	36.265	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.028	0.016	8.408	1.509	1.509	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.003	0.011	11.341	0.322	0.322	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.003	-0.008	15.098	0.469	0.469	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.001	0.003	18.253	0.410	0.410	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.025	-0.003	21.579	0.074	0.074	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.009	0.029	25.129	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.020	0.005	28.670	-0.215	-0.215	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.038	0.026	30.425	0.265	0.265	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.065	-0.045	26.510	-0.128	-0.128	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.041	0.017	26.858	-0.148	-0.148	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.867	0.930	22.177	12.465	12.465	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.072	0.054	22.096	-0.551	-0.551	0.000	0.000	0.000	0.000
17	A	20	THR	0	0.000	-0.011	23.185	-0.427	-0.427	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.009	0.001	19.755	-0.209	-0.209	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.027	-0.005	18.638	-0.669	-0.669	0.000	0.000	0.000	0.000
20	A	23	GLN	0	0.041	0.024	18.917	-0.464	-0.464	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.885	0.945	20.827	11.991	11.991	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.002	0.011	14.956	-0.235	-0.235	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.001	-0.005	16.262	-0.900	-0.900	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.020	-0.018	16.799	-0.177	-0.177	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.052	-0.044	18.225	0.118	0.118	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.018	-0.010	12.547	0.143	0.143	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.027	0.025	12.669	-1.930	-1.930	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.049	-0.011	10.570	-1.529	-1.529	0.000	0.000	0.000	0.000
29	A	32	GLN	0	0.047	0.020	13.013	1.133	1.133	0.000	0.000	0.000	0.000
30	A	33	HIS	0	-0.036	-0.041	15.102	-0.378	-0.378	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.031	0.007	13.669	0.351	0.351	0.000	0.000	0.000	0.000
32	A	35	SER	0	0.024	0.001	18.233	0.570	0.570	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.091	0.037	21.189	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.003	-0.005	23.542	0.258	0.258	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.069	-0.036	21.743	0.766	0.766	0.000	0.000	0.000	0.000
36	A	39	PHE	0	0.094	0.027	17.554	0.276	0.276	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.004	0.014	23.493	0.258	0.258	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.972	0.989	26.856	11.882	11.882	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.897	-0.935	21.996	-14.238	-14.238	0.000	0.000	0.000	0.000
40	A	43	ASN	0	0.006	0.002	23.130	0.382	0.382	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.007	0.002	26.948	0.287	0.287	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.838	0.924	26.321	12.131	12.131	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.052	-0.040	27.611	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.011	-0.010	29.642	0.003	0.003	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.015	-0.015	25.862	0.234	0.234	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.808	-0.872	28.884	-10.603	-10.603	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.028	-0.004	25.619	0.290	0.290	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.028	0.020	28.697	0.136	0.136	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.757	-0.873	29.911	-8.876	-8.876	0.000	0.000	0.000	0.000
50	A	53	MET	0	-0.064	-0.015	31.424	0.208	0.208	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.006	-0.009	30.220	0.242	0.242	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.815	0.895	32.354	8.814	8.814	0.000	0.000	0.000	0.000
53	A	56	GLN	0	0.053	0.032	34.955	0.504	0.504	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.011	-0.012	33.767	0.110	0.110	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.025	0.001	33.146	0.133	0.133	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.845	-0.936	37.341	-8.103	-8.103	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.870	0.933	40.146	8.057	8.057	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.045	-0.035	38.223	0.145	0.145	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.039	-0.003	38.712	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.003	0.004	33.125	-0.161	-0.161	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.009	0.004	30.247	0.044	0.044	0.000	0.000	0.000	0.000
62	A	65	PRO	0	0.019	0.016	31.341	-0.195	-0.195	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.700	-0.825	27.296	-11.252	-11.252	0.000	0.000	0.000	0.000
64	A	67	HIS	0	0.045	0.036	26.450	-0.623	-0.623	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.005	0.014	26.859	-0.426	-0.426	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.001	0.000	24.098	-0.509	-0.509	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.016	-0.035	21.797	-0.676	-0.676	0.000	0.000	0.000	0.000
68	A	71	ARG	1	0.814	0.882	22.206	10.781	10.781	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.012	0.003	22.586	-0.479	-0.479	0.000	0.000	0.000	0.000
70	A	73	MET	0	0.001	0.018	18.206	-0.483	-0.483	0.000	0.000	0.000	0.000
71	A	74	MET	0	-0.003	0.006	16.956	-1.111	-1.111	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.029	-0.012	17.331	-0.883	-0.883	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.799	-0.888	17.554	-16.708	-16.708	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.028	-0.004	13.980	-1.039	-1.039	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.753	-0.845	12.636	-24.290	-24.290	0.000	0.000	0.000	0.000
76	A	79	ASN	0	-0.080	-0.047	12.464	-1.823	-1.823	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.818	0.886	11.077	19.026	19.026	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.832	0.892	8.409	22.288	22.288	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.009	0.000	5.197	-4.229	-4.229	0.000	0.000	0.000	0.000
80	A	83	GLN	0	-0.008	0.002	5.182	-4.808	-4.756	-0.001	-0.002	-0.048	0.000
81	A	84	HIS	0	0.062	0.043	4.788	-1.769	-1.614	-0.001	-0.028	-0.126	0.000
82	A	85	TRP	0	-0.040	-0.054	8.235	3.252	3.252	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.018	0.010	11.098	0.056	0.056	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.012	-0.001	13.703	1.072	1.072	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.747	-0.876	16.293	-13.031	-13.031	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.096	-0.071	19.752	0.598	0.598	0.000	0.000	0.000	0.000
87	A	90	PHE	0	-0.006	0.012	17.610	0.677	0.677	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.048	0.024	16.815	-0.727	-0.727	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.827	0.860	19.871	11.180	11.180	0.000	0.000	0.000	0.000
90	A	93	THR	0	0.008	0.002	23.160	0.417	0.417	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.053	0.020	22.427	-0.473	-0.473	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.076	0.042	22.099	-0.428	-0.428	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.065	-0.041	21.067	-0.590	-0.590	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.018	0.005	18.077	-0.768	-0.768	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.873	-0.939	17.456	-12.835	-12.835	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.069	-0.026	18.764	-0.299	-0.299	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.035	0.002	13.253	-0.721	-0.721	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.737	-0.840	13.773	-17.669	-17.669	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.831	0.923	14.285	13.821	13.821	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.057	-0.020	13.210	-0.172	-0.172	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.159	-0.068	8.690	-2.495	-2.495	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.747	-0.845	7.957	-17.315	-17.315	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.021	-0.037	8.118	-2.138	-2.138	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.801	-0.910	5.339	-30.433	-30.433	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.066	-0.035	8.365	1.016	1.016	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.031	0.023	11.326	-0.169	-0.169	0.000	0.000	0.000	0.000
107	A	110	ILE	0	0.032	0.018	14.964	0.621	0.621	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.023	-0.003	17.803	0.310	0.310	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.010	-0.007	21.542	0.267	0.267	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.022	-0.010	24.306	0.528	0.528	0.000	0.000	0.000	0.000
111	A	114	ILE	0	0.000	-0.008	26.884	0.209	0.209	0.000	0.000	0.000	0.000
112	A	115	PRO	0	0.025	0.016	29.580	0.147	0.147	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.032	0.010	32.892	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.782	-0.875	35.727	-7.161	-7.161	0.000	0.000	0.000	0.000
115	A	118	THR	0	0.013	-0.004	33.195	0.007	0.007	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.036	-0.023	31.611	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.825	0.913	35.597	7.121	7.121	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.850	-0.925	39.300	-7.097	-7.097	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.871	0.938	33.000	8.646	8.646	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.004	0.001	37.255	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.042	-0.034	40.524	0.181	0.181	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.877	0.904	43.010	6.915	6.915	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.828	0.899	39.023	7.666	7.666	0.000	0.000	0.000	0.000
124	A	127	TRP	0	-0.007	0.005	44.013	0.181	0.181	0.000	0.000	0.000	0.000
125	A	128	ILE	0	-0.027	-0.011	44.842	-0.145	-0.145	0.000	0.000	0.000	0.000
126	A	129	HIS	0	0.076	0.045	47.880	0.024	0.024	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.022	-0.020	49.889	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	131	PRO	0	-0.013	-0.004	50.564	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.041	-0.045	49.656	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.005	0.009	45.932	-0.141	-0.141	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.823	0.893	44.926	6.203	6.203	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.004	-0.007	41.470	0.102	0.102	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.007	-0.023	43.719	-0.153	-0.153	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.029	-0.033	39.489	0.188	0.188	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.026	0.000	42.982	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.849	-0.876	41.070	-6.977	-6.977	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.126	-0.064	36.387	-0.217	-0.217	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.041	-0.027	40.723	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	142	PRO	0	0.027	0.021	43.117	0.052	0.052	0.000	0.000	0.000	0.000
140	A	143	PRO	0	0.010	0.020	46.650	-0.062	-0.062	0.000	0.000	0.000	0.000
141	A	144	HIS	0	-0.053	-0.040	48.636	0.144	0.144	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.016	-0.009	51.890	0.112	0.112	0.000	0.000	0.000	0.000
143	A	146	HIS	0	-0.001	-0.007	53.173	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.014	0.012	52.852	0.099	0.099	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.023	-0.005	54.128	0.044	0.044	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.714	-0.806	50.943	-6.383	-6.383	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.803	-0.902	48.951	-6.365	-6.365	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.090	-0.037	50.714	0.038	0.038	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.035	-0.038	53.661	0.098	0.098	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.004	0.009	55.959	0.117	0.117	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.863	-0.922	55.908	-5.613	-5.613	0.000	0.000	0.000	0.000
152	A	155	PRO	0	-0.015	-0.019	55.561	-0.098	-0.098	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.019	0.015	49.684	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.028	-0.019	50.716	0.100	0.100	0.000	0.000	0.000	0.000
155	A	158	GLN	0	-0.050	-0.042	47.070	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	159	GLN	0	-0.004	-0.011	43.333	0.144	0.144	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.883	-0.958	46.537	-6.450	-6.450	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.849	-0.919	41.745	-7.424	-7.424	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.782	-0.852	41.335	-7.604	-7.604	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.885	0.954	42.986	6.362	6.362	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.022	-0.006	42.351	-0.118	-0.118	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.758	-0.868	41.740	-7.171	-7.171	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.042	0.038	42.147	-0.117	-0.117	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.030	-0.020	37.412	-0.232	-0.232	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.015	-0.009	37.467	-0.251	-0.251	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.006	0.000	37.752	-0.183	-0.183	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.858	0.918	35.917	7.608	7.608	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.050	-0.021	31.668	-0.331	-0.331	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.841	0.908	33.012	7.103	7.103	0.000	0.000	0.000	0.000
170	A	173	GLN	0	0.067	0.032	33.916	-0.165	-0.165	0.000	0.000	0.000	0.000
171	A	174	TYR	0	-0.016	-0.009	25.041	-0.329	-0.329	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.896	0.929	29.299	8.958	8.958	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.903	-0.941	29.728	-8.645	-8.645	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.047	-0.023	27.765	-0.163	-0.163	0.000	0.000	0.000	0.000
175	A	178	ALA	0	-0.007	-0.001	25.521	-0.345	-0.345	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.883	0.928	24.949	9.082	9.082	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.012	-0.006	25.313	-0.247	-0.247	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.028	0.022	19.900	-0.308	-0.308	0.000	0.000	0.000	0.000
179	A	182	ILE	0	-0.068	-0.029	20.530	-0.477	-0.477	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.737	-0.861	21.316	-10.688	-10.688	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.002	0.020	18.542	-0.103	-0.103	0.000	0.000	0.000	0.000
182	A	185	TYR	0	0.008	-0.018	14.142	-0.142	-0.142	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.803	0.894	17.072	10.611	10.611	0.000	0.000	0.000	0.000
184	A	187	SER	0	-0.086	-0.050	19.250	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.801	0.865	13.333	16.502	16.502	0.000	0.000	0.000	0.000
186	A	189	GLY	0	-0.001	0.010	14.766	-0.538	-0.538	0.000	0.000	0.000	0.000
187	A	190	VAL	0	0.003	0.008	11.448	-0.185	-0.185	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.076	-0.027	13.765	-0.288	-0.288	0.000	0.000	0.000	0.000
189	A	192	HIS	0	0.015	0.017	14.193	0.984	0.984	0.000	0.000	0.000	0.000
190	A	193	GLN	0	-0.001	-0.032	18.493	0.174	0.174	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.012	0.021	22.149	0.352	0.352	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.013	-0.022	23.853	0.200	0.200	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.011	0.022	27.531	0.332	0.332	0.000	0.000	0.000	0.000
194	A	197	THR	0	0.041	0.003	29.446	-0.153	-0.153	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.758	-0.851	30.404	-9.067	-9.067	0.000	0.000	0.000	0.000
196	A	199	THR	0	0.048	0.017	28.812	-0.206	-0.206	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.039	-0.022	27.985	-0.281	-0.281	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.851	0.895	26.486	9.165	9.165	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.009	0.011	23.095	-0.366	-0.366	0.000	0.000	0.000	0.000
200	A	203	TRP	0	0.002	-0.004	20.074	-0.503	-0.503	0.000	0.000	0.000	0.000
201	A	204	PRO	0	0.043	0.025	21.032	-0.549	-0.549	0.000	0.000	0.000	0.000
202	A	205	TYR	0	0.026	0.031	20.003	-0.554	-0.554	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.014	0.002	16.854	-0.524	-0.524	0.000	0.000	0.000	0.000
204	A	207	TYR	0	0.028	0.010	16.236	-0.947	-0.947	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.021	-0.031	15.948	-0.818	-0.818	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.011	0.015	14.347	-0.816	-0.816	0.000	0.000	0.000	0.000
207	A	210	PHE	0	0.001	-0.009	11.633	-1.047	-1.047	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.025	-0.022	11.094	-1.247	-1.247	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.067	-0.022	11.669	-0.378	-0.378	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.826	0.920	6.356	22.972	22.972	0.000	0.000	0.000	0.000
211	A	214	ILE	0	-0.012	-0.002	6.103	-3.309	-3.309	0.000	0.000	0.000	0.000
212	A	215	THR	0	0.039	0.012	9.244	1.473	1.473	0.000	0.000	0.000	0.000
213	A	216	PRO	0	-0.010	0.004	12.003	-0.661	-0.661	0.000	0.000	0.000	0.000
214	A	217	ILE	0	0.020	0.012	13.839	0.081	0.081	0.000	0.000	0.000	0.000
215	A	218	GLN	0	-0.051	-0.040	16.939	0.552	0.552	0.000	0.000	0.000	0.000
216	A	219	SER	0	0.019	0.026	19.829	0.621	0.621	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.885	0.941	22.303	11.242	11.242	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.837	-0.922	23.832	-11.558	-11.558	0.000	0.000	0.000	0.000
219	A	222	ALA	0	0.005	0.021	21.877	0.181	0.181	0.000	0.000	0.000	0.000
220	A	223	TYR	0	-0.061	-0.041	20.982	0.291	0.291	0.000	0.000	0.000	0.000
221	A	224	LEU	0	0.046	0.039	26.759	0.240	0.240	0.000	0.000	0.000	0.000

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