FMO DATABASE

FMODB ID: 3Q56L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2134478.609435
FMO2-HF: Nuclear repulsion	2050364.964771
FMO2-HF: Total energy	-84113.644664
FMO2-MP2: Total energy	-84362.452371

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.
-77.038	-67.681	7.096	-6.19	-10.264	-0.048

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 : 1.005 / q_NPA : 1.018

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	0.012	0.014	3.889	-0.062	1.848	-0.010	-1.009	-0.891	0.003
4	A	8	VAL	0	-0.009	-0.014	6.240	-0.131	-0.131	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.046	0.030	10.046	0.497	0.497	0.000	0.000	0.000	0.000
6	A	10	THR	0	-0.006	-0.009	13.507	-0.210	-0.210	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.020	-0.016	16.830	0.300	0.300	0.000	0.000	0.000	0.000
8	A	12	PRO	0	-0.050	-0.001	16.331	0.342	0.342	0.000	0.000	0.000	0.000
9	A	13	SER	0	0.044	0.017	18.441	0.600	0.600	0.000	0.000	0.000	0.000
10	A	14	THR	0	0.030	-0.010	19.487	-0.524	-0.524	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.895	-0.920	18.083	-13.960	-13.960	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.818	-0.916	15.475	-15.195	-15.195	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.032	-0.010	15.032	-1.070	-1.070	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.012	-0.007	16.202	-0.746	-0.746	0.000	0.000	0.000	0.000
15	A	19	SER	0	0.011	0.000	13.973	-0.708	-0.708	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.033	-0.015	9.226	-1.141	-1.141	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.011	-0.006	11.538	-1.486	-1.486	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.071	-0.055	13.975	-0.289	-0.289	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.024	-0.024	8.413	0.329	0.329	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.017	-0.020	9.662	-1.103	-1.103	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.056	-0.032	10.707	-0.529	-0.529	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.046	-0.003	12.389	0.593	0.593	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.846	-0.895	6.075	-31.551	-31.551	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.958	-0.965	8.997	-24.354	-24.354	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.036	-0.011	6.819	-3.284	-3.284	0.000	0.000	0.000	0.000
26	A	30	MET	0	-0.047	-0.028	7.231	2.516	2.516	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.023	0.025	8.290	-1.596	-1.596	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.063	-0.047	10.784	0.570	0.570	0.000	0.000	0.000	0.000
29	A	33	ILE	0	0.003	0.022	12.383	-0.315	-0.315	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.030	-0.010	14.453	0.251	0.251	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.051	0.013	17.947	0.115	0.115	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.863	0.942	21.446	11.072	11.072	0.000	0.000	0.000	0.000
33	A	37	CYS	0	-0.041	-0.008	23.745	-0.166	-0.166	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.887	0.933	25.838	9.752	9.752	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.036	-0.019	25.601	-0.342	-0.342	0.000	0.000	0.000	0.000
36	A	40	HIS	1	0.836	0.886	28.076	10.413	10.413	0.000	0.000	0.000	0.000
37	A	41	TYR	0	-0.016	-0.008	27.223	-0.522	-0.522	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.908	-0.957	30.297	-9.212	-9.212	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.080	0.024	31.967	-0.332	-0.332	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.871	0.938	34.388	8.221	8.221	0.000	0.000	0.000	0.000
41	A	45	ALA	0	-0.006	-0.002	32.894	0.244	0.244	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.906	0.942	33.765	8.160	8.160	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.007	-0.001	30.112	0.152	0.152	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.754	-0.844	31.737	-9.682	-9.682	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.023	-0.006	28.251	0.130	0.130	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.015	0.002	31.604	0.014	0.014	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.018	-0.037	29.721	-0.337	-0.337	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.005	-0.013	28.165	0.268	0.268	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.834	-0.865	24.491	-11.906	-11.906	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.733	0.854	22.318	11.653	11.653	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.015	0.015	16.038	-0.361	-0.361	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.005	0.001	17.250	0.475	0.475	0.000	0.000	0.000	0.000
53	A	57	ILE	0	-0.007	-0.008	12.089	-0.889	-0.889	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.001	-0.008	13.312	1.470	1.470	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.825	0.901	11.259	19.386	19.386	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.101	0.050	9.569	1.941	1.941	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.749	-0.828	12.764	-19.291	-19.291	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.041	0.015	15.604	1.430	1.430	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.105	-0.069	15.698	0.952	0.952	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.007	0.000	16.339	-0.981	-0.981	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.001	-0.007	15.054	0.980	0.980	0.000	0.000	0.000	0.000
62	A	66	ILE	0	0.043	0.029	18.486	-0.405	-0.405	0.000	0.000	0.000	0.000
63	A	67	HIS	0	0.039	0.014	17.390	1.178	1.178	0.000	0.000	0.000	0.000
64	A	68	GLN	0	0.079	0.034	21.077	0.364	0.364	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.022	0.007	22.949	-0.135	-0.135	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.920	0.956	24.636	11.182	11.182	0.000	0.000	0.000	0.000
67	A	71	LYS	1	0.890	0.942	25.463	11.212	11.212	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.959	0.976	22.880	12.385	12.385	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.838	-0.903	21.699	-12.655	-12.655	0.000	0.000	0.000	0.000
70	A	74	PRO	0	-0.007	-0.005	20.015	0.339	0.339	0.000	0.000	0.000	0.000
71	A	75	VAL	0	-0.060	-0.018	22.657	0.498	0.498	0.000	0.000	0.000	0.000
72	A	76	ASN	0	0.008	-0.001	24.243	0.674	0.674	0.000	0.000	0.000	0.000
73	A	77	TRP	0	-0.031	-0.016	21.166	-0.496	-0.496	0.000	0.000	0.000	0.000
74	A	78	GLN	0	0.000	-0.004	21.412	0.792	0.792	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.018	-0.001	20.602	-0.711	-0.711	0.000	0.000	0.000	0.000
76	A	80	PRO	0	0.069	0.030	18.076	0.036	0.036	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.011	0.005	19.682	0.837	0.837	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.102	-0.052	21.175	1.024	1.024	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.941	0.959	20.784	11.531	11.531	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.001	0.003	18.173	0.713	0.713	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.829	0.894	20.078	11.409	11.409	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.013	0.014	18.611	0.010	0.010	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.809	-0.857	21.704	-10.619	-10.619	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.009	-0.005	24.485	-0.273	-0.273	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.751	0.840	26.432	10.621	10.621	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.891	-0.950	29.596	-9.508	-9.508	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.016	-0.004	27.722	-0.088	-0.088	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.004	0.004	22.920	0.010	0.010	0.000	0.000	0.000	0.000
89	A	93	VAL	0	0.005	-0.004	24.753	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.022	0.017	17.772	-0.198	-0.198	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.003	-0.009	22.283	0.432	0.432	0.000	0.000	0.000	0.000
92	A	96	SER	0	0.010	0.011	21.417	-0.368	-0.368	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.032	-0.016	23.404	0.672	0.672	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.905	0.948	25.164	10.778	10.778	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.912	0.918	26.641	11.161	11.161	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.935	0.986	28.852	9.161	9.161	0.000	0.000	0.000	0.000
97	A	101	PRO	0	0.091	0.043	30.459	-0.109	-0.109	0.000	0.000	0.000	0.000
98	A	102	ARG	1	0.909	0.948	30.350	9.608	9.608	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.762	-0.839	29.820	-9.481	-9.481	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.031	-0.011	27.844	-0.625	-0.625	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.004	0.013	23.262	0.264	0.264	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.820	-0.881	25.016	-11.011	-11.011	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.014	-0.022	21.379	0.221	0.221	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.790	-0.877	24.332	-10.320	-10.320	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.039	-0.035	20.548	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.804	-0.887	24.519	-10.417	-10.417	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.876	-0.939	24.524	-11.730	-11.730	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.029	-0.012	18.659	-0.457	-0.457	0.000	0.000	0.000	0.000
109	A	113	TYR	0	-0.023	-0.037	19.876	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	114	MET	0	-0.014	-0.009	12.402	-0.158	-0.158	0.000	0.000	0.000	0.000
111	A	115	VAL	0	0.004	0.013	12.582	0.113	0.113	0.000	0.000	0.000	0.000
112	A	116	SER	0	-0.050	-0.037	9.386	-0.923	-0.923	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.056	0.026	6.496	0.697	0.697	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.023	-0.025	2.581	-9.847	-7.693	1.130	-1.018	-2.266	-0.013
115	A	119	ARG	1	0.807	0.870	2.413	42.848	46.340	2.027	-1.741	-3.778	-0.006
116	A	120	ALA	0	-0.020	-0.028	2.338	-20.863	-19.159	3.950	-2.411	-3.244	-0.032
117	A	121	GLU	-1	-0.858	-0.892	4.530	-33.797	-33.700	-0.001	-0.011	-0.085	0.000
118	A	122	ASP	-1	-0.937	-0.945	6.502	-36.713	-36.713	0.000	0.000	0.000	0.000
119	A	123	TYR	0	-0.140	-0.109	7.673	5.221	5.221	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.771	-0.853	28.107	-11.159	-11.159	0.000	0.000	0.000	0.000
121	A	135	MET	0	-0.015	-0.023	27.343	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	136	ALA	0	0.019	0.012	30.547	0.046	0.046	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.856	-0.927	32.919	-8.626	-8.626	0.000	0.000	0.000	0.000
124	A	138	LEU	0	-0.036	-0.018	27.448	0.047	0.047	0.000	0.000	0.000	0.000
125	A	139	ILE	0	-0.042	-0.017	31.735	0.016	0.016	0.000	0.000	0.000	0.000
126	A	140	PHE	0	-0.036	-0.029	34.338	0.250	0.250	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.886	-0.914	33.473	-9.213	-9.213	0.000	0.000	0.000	0.000
128	A	142	ASN	0	-0.050	-0.044	32.745	0.173	0.173	0.000	0.000	0.000	0.000
129	A	143	PRO	0	-0.002	0.007	34.009	-0.197	-0.197	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.829	-0.926	35.208	-8.188	-8.188	0.000	0.000	0.000	0.000
131	A	145	VAL	0	-0.049	-0.012	29.759	-0.184	-0.184	0.000	0.000	0.000	0.000
132	A	146	ILE	0	-0.078	-0.023	31.851	-0.245	-0.245	0.000	0.000	0.000	0.000
133	A	147	GLU	-1	-0.800	-0.897	34.358	-8.247	-8.247	0.000	0.000	0.000	0.000
134	A	148	PRO	0	-0.008	0.015	36.199	0.052	0.052	0.000	0.000	0.000	0.000
135	A	149	GLY	0	0.024	-0.003	38.470	0.186	0.186	0.000	0.000	0.000	0.000
136	A	150	PHE	0	-0.050	-0.023	37.668	0.191	0.191	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.897	0.936	40.556	7.638	7.638	0.000	0.000	0.000	0.000
138	A	152	PRO	0	-0.001	0.011	38.795	0.136	0.136	0.000	0.000	0.000	0.000
139	A	153	LEU	0	-0.036	-0.011	41.598	0.186	0.186	0.000	0.000	0.000	0.000
140	A	154	PHE	0	0.030	0.023	41.806	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	165	ALA	0	-0.050	-0.030	37.722	-0.089	-0.089	0.000	0.000	0.000	0.000
142	A	166	VAL	0	-0.017	-0.007	36.916	0.059	0.059	0.000	0.000	0.000	0.000
143	A	167	LEU	0	0.015	0.011	39.505	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.016	0.000	41.988	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	169	ARG	1	0.852	0.929	42.971	6.632	6.632	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.763	-0.857	43.387	-7.381	-7.381	0.000	0.000	0.000	0.000
147	A	171	SER	0	0.022	0.008	44.524	0.137	0.137	0.000	0.000	0.000	0.000
148	A	172	ASP	-1	-0.868	-0.914	46.322	-6.331	-6.331	0.000	0.000	0.000	0.000
149	A	173	GLY	0	0.004	-0.001	48.198	0.134	0.134	0.000	0.000	0.000	0.000
150	A	174	ASN	0	-0.051	-0.051	46.263	0.228	0.228	0.000	0.000	0.000	0.000
151	A	175	ILE	0	0.030	0.012	45.901	-0.110	-0.110	0.000	0.000	0.000	0.000
152	A	176	VAL	0	0.015	0.005	40.173	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	177	VAL	0	0.008	0.006	40.561	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	178	LEU	0	0.020	0.009	35.872	-0.194	-0.194	0.000	0.000	0.000	0.000
155	A	179	GLU	-1	-0.772	-0.881	35.423	-8.708	-8.708	0.000	0.000	0.000	0.000
156	A	180	LEU	0	0.014	0.024	31.823	-0.308	-0.308	0.000	0.000	0.000	0.000
157	A	181	LYS	1	0.783	0.864	29.055	9.609	9.609	0.000	0.000	0.000	0.000
158	A	182	ARG	1	0.889	0.898	24.008	11.811	11.811	0.000	0.000	0.000	0.000
159	A	183	ARG	1	0.803	0.865	19.172	14.413	14.413	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.909	0.957	20.926	14.561	14.561	0.000	0.000	0.000	0.000
161	A	185	ALA	0	0.074	0.041	24.917	0.215	0.215	0.000	0.000	0.000	0.000
162	A	186	GLU	-1	-0.869	-0.938	28.285	-10.951	-10.951	0.000	0.000	0.000	0.000
163	A	187	LEU	0	-0.010	-0.003	30.456	0.199	0.199	0.000	0.000	0.000	0.000
164	A	188	HIS	0	-0.015	-0.015	33.805	0.314	0.314	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.072	0.029	33.350	0.227	0.227	0.000	0.000	0.000	0.000
166	A	190	VAL	0	-0.009	0.006	34.215	0.154	0.154	0.000	0.000	0.000	0.000
167	A	191	ARG	1	0.919	0.966	36.785	8.464	8.464	0.000	0.000	0.000	0.000
168	A	192	GLN	0	-0.024	-0.010	36.525	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	193	LEU	0	0.024	0.017	36.766	0.182	0.182	0.000	0.000	0.000	0.000
170	A	194	LYS	1	0.803	0.910	39.987	7.173	7.173	0.000	0.000	0.000	0.000
171	A	195	SER	0	0.011	-0.039	42.485	0.130	0.130	0.000	0.000	0.000	0.000
172	A	196	TYR	0	-0.069	-0.039	39.352	0.163	0.163	0.000	0.000	0.000	0.000
173	A	197	VAL	0	0.004	0.000	43.246	0.137	0.137	0.000	0.000	0.000	0.000
174	A	198	GLU	-1	-0.800	-0.861	45.254	-6.664	-6.664	0.000	0.000	0.000	0.000
175	A	199	ILE	0	0.063	0.027	47.441	0.110	0.110	0.000	0.000	0.000	0.000
176	A	200	LEU	0	-0.021	-0.012	46.239	0.082	0.082	0.000	0.000	0.000	0.000
177	A	201	ARG	1	0.755	0.877	46.920	6.724	6.724	0.000	0.000	0.000	0.000
178	A	202	GLU	-1	-0.985	-0.989	50.948	-5.837	-5.837	0.000	0.000	0.000	0.000
179	A	203	GLU	-1	-0.903	-0.929	51.332	-6.111	-6.111	0.000	0.000	0.000	0.000
180	A	204	TYR	0	-0.133	-0.094	50.571	0.103	0.103	0.000	0.000	0.000	0.000
181	A	205	GLY	0	-0.002	0.016	53.067	0.009	0.009	0.000	0.000	0.000	0.000
182	A	206	ASP	-1	-0.814	-0.903	50.507	-6.589	-6.589	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.810	0.899	48.241	6.377	6.377	0.000	0.000	0.000	0.000
184	A	208	VAL	0	-0.045	-0.004	46.628	-0.195	-0.195	0.000	0.000	0.000	0.000
185	A	209	ARG	1	0.778	0.836	39.748	7.773	7.773	0.000	0.000	0.000	0.000
186	A	210	GLY	0	0.043	0.010	40.560	0.015	0.015	0.000	0.000	0.000	0.000
187	A	211	ILE	0	-0.008	-0.002	34.462	-0.132	-0.132	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.035	-0.019	31.470	-0.077	-0.077	0.000	0.000	0.000	0.000
189	A	213	VAL	0	0.010	0.000	30.633	-0.199	-0.199	0.000	0.000	0.000	0.000
190	A	214	ALA	0	0.045	0.017	26.947	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.016	0.028	21.740	-0.063	-0.063	0.000	0.000	0.000	0.000
192	A	216	SER	0	-0.043	-0.023	22.310	-0.389	-0.389	0.000	0.000	0.000	0.000
193	A	217	LEU	0	0.019	0.018	24.515	0.248	0.248	0.000	0.000	0.000	0.000
194	A	218	THR	0	0.003	0.001	26.031	-0.301	-0.301	0.000	0.000	0.000	0.000
195	A	219	SER	0	0.020	0.002	28.062	0.250	0.250	0.000	0.000	0.000	0.000
196	A	220	GLY	0	0.047	0.020	29.995	0.303	0.303	0.000	0.000	0.000	0.000
197	A	221	ALA	0	0.007	-0.001	30.920	0.321	0.321	0.000	0.000	0.000	0.000
198	A	222	LYS	1	0.864	0.931	30.474	9.750	9.750	0.000	0.000	0.000	0.000
199	A	223	ARG	1	0.869	0.907	32.551	9.546	9.546	0.000	0.000	0.000	0.000
200	A	224	LEU	0	-0.024	-0.003	35.675	0.226	0.226	0.000	0.000	0.000	0.000
201	A	225	LEU	0	-0.016	-0.018	33.474	0.176	0.176	0.000	0.000	0.000	0.000
202	A	226	GLU	-1	-0.792	-0.871	35.985	-8.912	-8.912	0.000	0.000	0.000	0.000
203	A	227	LYS	1	0.796	0.889	38.131	7.781	7.781	0.000	0.000	0.000	0.000
204	A	228	GLU	-1	-0.809	-0.899	40.783	-7.334	-7.334	0.000	0.000	0.000	0.000
205	A	229	GLY	0	-0.003	0.018	41.567	0.112	0.112	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.044	-0.010	38.326	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	231	GLU	-1	-0.820	-0.891	36.440	-8.347	-8.347	0.000	0.000	0.000	0.000
208	A	232	PHE	0	-0.041	-0.043	27.039	-0.177	-0.177	0.000	0.000	0.000	0.000
209	A	233	ARG	1	0.851	0.921	30.627	9.262	9.262	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.940	0.975	24.406	12.207	12.207	0.000	0.000	0.000	0.000
211	A	235	LEU	0	0.056	0.021	26.299	0.075	0.075	0.000	0.000	0.000	0.000
212	A	236	GLU	-1	-0.804	-0.871	20.483	-15.251	-15.251	0.000	0.000	0.000	0.000
213	A	237	PRO	0	-0.048	-0.029	21.722	0.326	0.326	0.000	0.000	0.000	0.000

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