FMO DATABASE

FMODB ID: N1M4Q

Calculation Name: 5GKJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GKJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5JER9

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2132934.21271
FMO2-HF: Nuclear repulsion	2048823.685648
FMO2-HF: Total energy	-84110.527062
FMO2-MP2: Total energy	-84359.368051

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-52.16	-53.59	17.329	-6.644	-9.254	-0.014

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.926 / q_NPA : 0.961

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	7	THR	0	-0.024	0.009	3.806	0.956	3.123	-0.025	-1.062	-1.080	-0.003
4	A	8	VAL	0	-0.010	-0.013	6.177	0.452	0.452	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.067	0.036	9.608	0.510	0.510	0.000	0.000	0.000	0.000
6	A	10	THR	0	-0.045	-0.037	13.044	0.070	0.070	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.038	-0.021	16.308	0.604	0.604	0.000	0.000	0.000	0.000
8	A	12	PRO	0	-0.024	0.009	16.304	0.249	0.249	0.000	0.000	0.000	0.000
9	A	13	SER	0	0.033	0.026	18.651	0.611	0.611	0.000	0.000	0.000	0.000
10	A	14	THR	0	0.009	-0.023	19.720	-0.582	-0.582	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.886	-0.938	18.761	-13.212	-13.212	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.837	-0.929	15.684	-15.046	-15.046	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.038	-0.010	15.505	-0.869	-0.869	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.015	-0.014	16.419	-0.762	-0.762	0.000	0.000	0.000	0.000
15	A	19	SER	0	-0.021	0.015	14.687	-0.692	-0.692	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.038	0.001	9.851	-0.914	-0.914	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.028	-0.019	12.170	-1.178	-1.178	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.018	-0.016	14.369	-0.330	-0.330	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.033	0.000	9.669	-0.344	-0.344	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.024	-0.018	9.906	-1.261	-1.261	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.049	-0.034	10.952	-0.466	-0.466	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.053	-0.013	12.943	0.247	0.247	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.962	-0.989	7.939	-26.221	-26.221	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.956	-0.959	9.465	-23.539	-23.539	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.043	-0.021	6.679	-3.281	-3.281	0.000	0.000	0.000	0.000
26	A	30	MET	0	-0.071	-0.049	7.399	2.634	2.634	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.011	0.017	8.823	-1.258	-1.258	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.025	-0.013	10.351	1.301	1.301	0.000	0.000	0.000	0.000
29	A	33	ILE	0	0.005	0.036	12.751	-0.304	-0.304	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.027	-0.003	13.833	0.502	0.502	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.062	0.013	17.829	0.141	0.141	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.962	1.011	21.273	10.573	10.573	0.000	0.000	0.000	0.000
33	A	37	CYS	0	-0.035	-0.002	24.120	0.061	0.061	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.973	0.993	26.232	9.438	9.438	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.041	-0.028	26.141	-0.275	-0.275	0.000	0.000	0.000	0.000
36	A	40	HIS	1	0.911	0.948	28.748	9.925	9.925	0.000	0.000	0.000	0.000
37	A	41	TYR	0	-0.067	-0.082	28.833	-0.491	-0.491	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.874	-0.931	30.915	-9.122	-9.122	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.095	0.023	32.641	-0.274	-0.274	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.880	0.942	35.170	7.952	7.952	0.000	0.000	0.000	0.000
41	A	45	ALA	0	-0.013	0.004	33.936	0.252	0.252	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.934	0.961	34.914	7.754	7.754	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.023	-0.005	31.470	0.156	0.156	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.804	-0.893	32.840	-9.317	-9.317	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.041	-0.021	29.143	0.079	0.079	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.004	-0.009	31.486	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	51	SER	0	0.012	0.006	30.126	-0.382	-0.382	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.028	0.010	28.600	0.242	0.242	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.904	-0.951	23.928	-11.628	-11.628	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.761	0.880	22.644	11.337	11.337	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.007	0.015	16.247	-0.326	-0.326	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.006	-0.007	17.721	0.354	0.354	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.003	-0.001	12.852	-0.854	-0.854	0.000	0.000	0.000	0.000
54	A	58	VAL	0	0.000	-0.005	14.203	1.197	1.197	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.945	0.974	12.133	18.666	18.666	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.078	0.039	9.621	1.614	1.614	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.778	-0.864	12.919	-17.459	-17.459	0.000	0.000	0.000	0.000
58	A	62	GLY	0	-0.021	-0.019	15.565	1.335	1.335	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.115	-0.072	16.489	1.113	1.113	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.018	-0.013	17.210	-0.765	-0.765	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.002	-0.013	16.154	0.671	0.671	0.000	0.000	0.000	0.000
62	A	66	ILE	0	0.043	0.035	18.942	-0.396	-0.396	0.000	0.000	0.000	0.000
63	A	67	HIS	0	0.058	0.029	18.072	1.062	1.062	0.000	0.000	0.000	0.000
64	A	68	GLN	0	0.026	0.007	21.602	0.376	0.376	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.042	0.016	23.118	-0.285	-0.285	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.928	0.957	24.945	10.725	10.725	0.000	0.000	0.000	0.000
67	A	71	LYS	1	0.947	0.972	25.841	10.075	10.075	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.987	1.001	23.742	12.369	12.369	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.911	-0.958	23.089	-12.110	-12.110	0.000	0.000	0.000	0.000
70	A	74	PRO	0	-0.011	-0.005	21.274	0.060	0.060	0.000	0.000	0.000	0.000
71	A	75	VAL	0	-0.093	-0.040	23.506	0.506	0.506	0.000	0.000	0.000	0.000
72	A	76	ASN	0	0.016	0.003	24.744	0.630	0.630	0.000	0.000	0.000	0.000
73	A	77	TRP	0	-0.039	-0.019	22.199	-0.458	-0.458	0.000	0.000	0.000	0.000
74	A	78	GLN	0	-0.010	-0.011	22.251	0.707	0.707	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.053	-0.023	21.555	-0.641	-0.641	0.000	0.000	0.000	0.000
76	A	80	PRO	0	0.079	0.039	19.242	0.053	0.053	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.008	0.018	19.954	0.727	0.727	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.073	-0.037	20.987	1.070	1.070	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.943	0.961	21.111	11.156	11.156	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.017	0.024	18.787	0.586	0.586	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.918	0.963	19.751	10.803	10.803	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.015	0.022	19.210	0.259	0.259	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.849	-0.898	21.703	-10.249	-10.249	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.013	0.000	25.043	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.782	0.854	26.612	10.304	10.304	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.893	-0.948	29.828	-8.899	-8.899	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.010	0.010	27.444	-0.157	-0.157	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.035	-0.015	23.204	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	93	VAL	0	0.045	0.024	24.899	-0.222	-0.222	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.025	-0.008	18.367	-0.219	-0.219	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.013	0.008	22.606	0.268	0.268	0.000	0.000	0.000	0.000
92	A	96	SER	0	0.014	0.014	22.104	-0.233	-0.233	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.073	-0.054	23.928	0.623	0.623	0.000	0.000	0.000	0.000
94	A	98	ARG	1	1.062	1.052	25.341	10.370	10.370	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.887	0.919	27.087	10.685	10.685	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.920	0.988	29.120	8.975	8.975	0.000	0.000	0.000	0.000
97	A	101	PRO	0	0.092	0.038	30.790	-0.144	-0.144	0.000	0.000	0.000	0.000
98	A	102	ARG	1	0.912	0.930	30.857	9.431	9.431	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.853	-0.872	30.475	-9.268	-9.268	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.043	-0.024	28.510	-0.527	-0.527	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.003	0.002	24.154	0.230	0.230	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.853	-0.916	25.671	-10.496	-10.496	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.021	-0.015	22.350	0.215	0.215	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.849	-0.928	24.876	-10.042	-10.042	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.077	-0.056	20.477	-0.155	-0.155	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.922	-0.961	24.660	-9.767	-9.767	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.873	-0.936	24.900	-11.091	-11.091	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.022	-0.023	18.597	-0.446	-0.446	0.000	0.000	0.000	0.000
109	A	113	TYR	0	-0.004	-0.005	19.199	0.053	0.053	0.000	0.000	0.000	0.000
110	A	114	MET	0	-0.012	-0.011	11.430	-0.213	-0.213	0.000	0.000	0.000	0.000
111	A	115	VAL	0	0.005	0.007	12.680	0.153	0.153	0.000	0.000	0.000	0.000
112	A	116	SER	0	-0.029	-0.059	8.870	-0.930	-0.930	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.049	0.031	5.584	0.287	0.287	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.008	-0.008	3.242	-6.778	-5.857	0.048	-0.344	-0.624	-0.003
115	A	119	ARG	1	0.936	0.958	1.865	30.699	25.665	17.299	-5.114	-7.152	-0.006
116	A	120	ALA	0	-0.046	-0.047	3.722	-0.866	-0.426	0.008	-0.120	-0.327	-0.002
117	A	121	GLU	-1	-0.878	-0.906	4.741	-32.680	-32.604	-0.001	-0.004	-0.071	0.000
118	A	122	ASP	-1	-0.900	-0.904	7.597	-30.891	-30.891	0.000	0.000	0.000	0.000
119	A	123	TYR	0	-0.126	-0.102	8.894	3.914	3.914	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.942	-0.979	29.285	-10.507	-10.507	0.000	0.000	0.000	0.000
121	A	135	MET	0	-0.029	-0.029	27.358	-0.098	-0.098	0.000	0.000	0.000	0.000
122	A	136	ALA	0	0.030	0.011	30.469	0.040	0.040	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.881	-0.943	33.284	-8.747	-8.747	0.000	0.000	0.000	0.000
124	A	138	LEU	0	0.012	0.009	27.251	0.024	0.024	0.000	0.000	0.000	0.000
125	A	139	ILE	0	-0.075	-0.034	31.654	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	140	PHE	0	-0.050	-0.033	34.050	0.221	0.221	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.913	-0.949	33.575	-9.234	-9.234	0.000	0.000	0.000	0.000
128	A	142	ASN	0	0.001	0.007	32.401	0.158	0.158	0.000	0.000	0.000	0.000
129	A	143	PRO	0	0.006	-0.001	33.850	-0.212	-0.212	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.851	-0.913	34.881	-8.398	-8.398	0.000	0.000	0.000	0.000
131	A	145	VAL	0	-0.059	-0.022	30.003	-0.224	-0.224	0.000	0.000	0.000	0.000
132	A	146	ILE	0	-0.080	-0.026	32.045	-0.251	-0.251	0.000	0.000	0.000	0.000
133	A	147	GLU	-1	-0.880	-0.962	34.316	-8.444	-8.444	0.000	0.000	0.000	0.000
134	A	148	PRO	0	0.001	0.011	36.398	0.014	0.014	0.000	0.000	0.000	0.000
135	A	149	GLY	0	-0.015	-0.016	38.482	0.196	0.196	0.000	0.000	0.000	0.000
136	A	150	PHE	0	0.018	0.001	38.514	0.181	0.181	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.950	0.963	40.693	7.226	7.226	0.000	0.000	0.000	0.000
138	A	152	PRO	0	0.013	0.019	38.881	0.112	0.112	0.000	0.000	0.000	0.000
139	A	153	LEU	0	-0.064	-0.024	41.389	0.197	0.197	0.000	0.000	0.000	0.000
140	A	154	PHE	0	0.038	0.025	41.530	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	165	ALA	0	-0.027	-0.019	38.116	0.057	0.057	0.000	0.000	0.000	0.000
142	A	166	VAL	0	-0.034	-0.013	36.800	0.011	0.011	0.000	0.000	0.000	0.000
143	A	167	LEU	0	0.003	0.004	39.614	0.013	0.013	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.027	0.004	41.983	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	169	ARG	1	0.918	0.951	42.977	6.747	6.747	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.775	-0.903	43.117	-7.311	-7.311	0.000	0.000	0.000	0.000
147	A	171	SER	0	-0.009	0.007	44.281	0.184	0.184	0.000	0.000	0.000	0.000
148	A	172	ASP	-1	-0.970	-0.967	46.175	-6.368	-6.368	0.000	0.000	0.000	0.000
149	A	173	GLY	0	-0.086	-0.042	48.120	0.145	0.145	0.000	0.000	0.000	0.000
150	A	174	ASN	0	-0.052	-0.020	46.825	0.254	0.254	0.000	0.000	0.000	0.000
151	A	175	ILE	0	-0.012	-0.004	46.036	-0.153	-0.153	0.000	0.000	0.000	0.000
152	A	176	VAL	0	0.019	0.003	40.228	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	177	VAL	0	-0.012	-0.024	40.859	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	178	LEU	0	0.011	0.008	35.631	-0.209	-0.209	0.000	0.000	0.000	0.000
155	A	179	GLU	-1	-0.890	-0.964	35.743	-8.747	-8.747	0.000	0.000	0.000	0.000
156	A	180	LEU	0	0.014	0.011	31.681	-0.299	-0.299	0.000	0.000	0.000	0.000
157	A	181	LYS	1	0.894	0.947	29.152	9.669	9.669	0.000	0.000	0.000	0.000
158	A	182	ARG	1	1.024	1.015	24.571	12.030	12.030	0.000	0.000	0.000	0.000
159	A	183	ARG	1	0.955	0.960	20.387	14.309	14.309	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.945	0.974	21.515	14.304	14.304	0.000	0.000	0.000	0.000
161	A	185	ALA	0	0.026	0.007	25.013	0.251	0.251	0.000	0.000	0.000	0.000
162	A	186	GLU	-1	-0.907	-0.972	28.398	-10.967	-10.967	0.000	0.000	0.000	0.000
163	A	187	LEU	0	-0.031	-0.023	30.648	0.175	0.175	0.000	0.000	0.000	0.000
164	A	188	HIS	0	0.007	0.002	34.348	0.183	0.183	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.053	0.000	34.224	0.244	0.244	0.000	0.000	0.000	0.000
166	A	190	VAL	0	0.017	0.036	34.596	0.082	0.082	0.000	0.000	0.000	0.000
167	A	191	ARG	1	0.936	0.969	37.282	8.230	8.230	0.000	0.000	0.000	0.000
168	A	192	GLN	0	0.003	0.003	37.845	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	193	LEU	0	0.010	0.025	37.135	0.179	0.179	0.000	0.000	0.000	0.000
170	A	194	LYS	1	0.953	0.979	40.346	7.503	7.503	0.000	0.000	0.000	0.000
171	A	195	SER	0	0.032	0.006	43.024	0.100	0.100	0.000	0.000	0.000	0.000
172	A	196	TYR	0	-0.019	-0.005	39.930	0.160	0.160	0.000	0.000	0.000	0.000
173	A	197	VAL	0	0.020	0.001	43.539	0.128	0.128	0.000	0.000	0.000	0.000
174	A	198	GLU	-1	-0.983	-0.992	45.464	-6.478	-6.478	0.000	0.000	0.000	0.000
175	A	199	ILE	0	0.040	0.016	47.251	0.098	0.098	0.000	0.000	0.000	0.000
176	A	200	LEU	0	-0.009	0.008	46.346	0.077	0.077	0.000	0.000	0.000	0.000
177	A	201	ARG	1	0.842	0.945	46.655	6.812	6.812	0.000	0.000	0.000	0.000
178	A	202	GLU	-1	-0.960	-0.978	51.052	-5.821	-5.821	0.000	0.000	0.000	0.000
179	A	203	GLU	-1	-0.963	-0.979	52.178	-6.050	-6.050	0.000	0.000	0.000	0.000
180	A	204	TYR	0	-0.074	-0.053	50.672	0.113	0.113	0.000	0.000	0.000	0.000
181	A	205	GLY	0	0.002	0.023	53.052	0.011	0.011	0.000	0.000	0.000	0.000
182	A	206	ASP	-1	-0.916	-0.985	50.945	-6.508	-6.508	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.925	0.962	48.337	6.325	6.325	0.000	0.000	0.000	0.000
184	A	208	VAL	0	-0.007	0.024	46.305	-0.170	-0.170	0.000	0.000	0.000	0.000
185	A	209	ARG	1	0.819	0.897	40.546	7.812	7.812	0.000	0.000	0.000	0.000
186	A	210	GLY	0	0.010	0.018	40.960	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	211	ILE	0	0.008	-0.003	34.995	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.067	-0.040	32.007	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	213	VAL	0	0.036	0.027	30.877	-0.226	-0.226	0.000	0.000	0.000	0.000
190	A	214	ALA	0	0.025	-0.010	27.266	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	215	PRO	0	-0.002	0.030	22.162	-0.077	-0.077	0.000	0.000	0.000	0.000
192	A	216	SER	0	-0.019	-0.025	22.669	-0.280	-0.280	0.000	0.000	0.000	0.000
193	A	217	LEU	0	0.035	0.057	24.768	0.244	0.244	0.000	0.000	0.000	0.000
194	A	218	THR	0	0.000	0.006	26.239	-0.342	-0.342	0.000	0.000	0.000	0.000
195	A	219	SER	0	0.034	0.007	28.318	0.322	0.322	0.000	0.000	0.000	0.000
196	A	220	GLY	0	0.072	0.031	30.298	0.305	0.305	0.000	0.000	0.000	0.000
197	A	221	ALA	0	0.008	0.002	31.106	0.316	0.316	0.000	0.000	0.000	0.000
198	A	222	LYS	1	0.911	0.964	30.803	9.664	9.664	0.000	0.000	0.000	0.000
199	A	223	ARG	1	0.930	0.957	31.633	9.782	9.782	0.000	0.000	0.000	0.000
200	A	224	LEU	0	-0.033	-0.016	35.857	0.246	0.246	0.000	0.000	0.000	0.000
201	A	225	LEU	0	-0.002	-0.018	33.539	0.176	0.176	0.000	0.000	0.000	0.000
202	A	226	GLU	-1	-0.922	-0.966	36.591	-8.672	-8.672	0.000	0.000	0.000	0.000
203	A	227	LYS	1	0.871	0.947	38.340	7.796	7.796	0.000	0.000	0.000	0.000
204	A	228	GLU	-1	-0.929	-0.985	41.120	-7.154	-7.154	0.000	0.000	0.000	0.000
205	A	229	GLY	0	0.030	0.032	41.621	0.141	0.141	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.058	-0.010	38.660	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	231	GLU	-1	-0.804	-0.895	36.853	-8.321	-8.321	0.000	0.000	0.000	0.000
208	A	232	PHE	0	-0.041	-0.045	27.945	-0.161	-0.161	0.000	0.000	0.000	0.000
209	A	233	ARG	1	0.923	0.966	31.118	9.580	9.580	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.918	0.968	25.449	11.993	11.993	0.000	0.000	0.000	0.000
211	A	235	LEU	0	0.059	0.026	26.460	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	236	GLU	-1	-0.929	-0.939	20.140	-15.461	-15.461	0.000	0.000	0.000	0.000
213	A	237	PRO	0	-0.056	-0.046	21.356	0.198	0.198	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)