FMO DATABASE

FMODB ID: J3Z19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2134356.90487
FMO2-HF: Nuclear repulsion	2050244.258246
FMO2-HF: Total energy	-84112.646624
FMO2-MP2: Total energy	-84361.467379

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	-45.397	3.041	-3.351	-6.452	-0.015

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 : 0.976 / q_NPA : 0.978

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	-0.004	0.012	3.806	0.405	2.632	-0.029	-1.100	-1.098	-0.001
4	A	8	VAL	0	-0.001	-0.007	6.284	0.357	0.357	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.042	0.021	9.707	0.518	0.518	0.000	0.000	0.000	0.000
6	A	10	THR	0	-0.022	-0.018	13.144	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.021	-0.019	16.402	0.342	0.342	0.000	0.000	0.000	0.000
8	A	12	PRO	0	-0.037	0.007	16.539	0.236	0.236	0.000	0.000	0.000	0.000
9	A	13	SER	0	0.043	0.022	18.758	0.604	0.604	0.000	0.000	0.000	0.000
10	A	14	THR	0	0.035	-0.017	19.831	-0.449	-0.449	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.936	-0.958	19.106	-13.187	-13.187	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.821	-0.917	15.752	-14.711	-14.711	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.033	-0.010	15.617	-0.871	-0.871	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.024	-0.007	16.426	-0.757	-0.757	0.000	0.000	0.000	0.000
15	A	19	SER	0	-0.014	0.020	15.126	-0.725	-0.725	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.035	0.003	9.990	-0.922	-0.922	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.028	-0.018	12.175	-1.166	-1.166	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.041	-0.033	14.371	-0.298	-0.298	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.024	-0.007	9.477	0.226	0.226	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.038	-0.023	9.909	-1.309	-1.309	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.062	-0.036	10.952	-0.481	-0.481	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.049	-0.011	13.029	0.250	0.250	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.866	-0.923	7.026	-27.819	-27.819	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.962	-0.966	9.459	-23.303	-23.303	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.036	-0.016	6.634	-3.267	-3.267	0.000	0.000	0.000	0.000
26	A	30	MET	0	-0.059	-0.042	7.193	2.503	2.503	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.008	0.017	8.525	-1.180	-1.180	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.031	-0.019	10.649	1.348	1.348	0.000	0.000	0.000	0.000
29	A	33	ILE	0	0.000	0.014	12.436	-0.248	-0.248	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.020	-0.007	14.191	0.485	0.485	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.061	0.017	17.960	0.150	0.150	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.885	0.955	21.404	10.770	10.770	0.000	0.000	0.000	0.000
33	A	37	CYS	0	-0.039	-0.007	23.905	0.045	0.045	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.918	0.960	26.111	9.464	9.464	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.047	-0.029	25.753	-0.269	-0.269	0.000	0.000	0.000	0.000
36	A	40	HIS	1	0.878	0.929	28.406	9.987	9.987	0.000	0.000	0.000	0.000
37	A	41	TYR	0	-0.041	-0.036	27.715	-0.490	-0.490	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.891	-0.946	30.506	-9.042	-9.042	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.089	0.023	32.301	-0.282	-0.282	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.882	0.942	34.838	7.997	7.997	0.000	0.000	0.000	0.000
41	A	45	ALA	0	-0.034	-0.008	33.558	0.243	0.243	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.917	0.951	34.501	7.811	7.811	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.013	0.000	30.973	0.132	0.132	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.760	-0.862	32.499	-9.337	-9.337	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.028	-0.012	28.922	0.100	0.100	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.013	-0.001	31.203	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.026	-0.035	29.982	-0.375	-0.375	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.025	0.008	28.623	0.232	0.232	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.834	-0.874	24.046	-11.631	-11.631	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.755	0.862	22.538	11.294	11.294	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.009	0.015	16.176	-0.311	-0.311	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.015	-0.011	17.488	0.358	0.358	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.003	-0.002	12.402	-0.836	-0.836	0.000	0.000	0.000	0.000
54	A	58	VAL	0	0.007	-0.003	13.778	1.176	1.176	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.828	0.899	11.896	18.702	18.702	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.104	0.052	9.726	1.654	1.654	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.752	-0.821	12.922	-18.385	-18.385	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.005	-0.014	15.503	1.334	1.334	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.100	-0.071	16.070	0.942	0.942	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.005	-0.007	16.853	-0.774	-0.774	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.004	-0.002	15.565	0.752	0.752	0.000	0.000	0.000	0.000
62	A	66	ILE	0	0.037	0.032	18.693	-0.381	-0.381	0.000	0.000	0.000	0.000
63	A	67	HIS	0	0.057	0.028	17.975	1.119	1.119	0.000	0.000	0.000	0.000
64	A	68	GLN	0	0.037	0.020	21.557	0.292	0.292	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.045	0.013	23.140	-0.251	-0.251	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.919	0.953	24.915	10.783	10.783	0.000	0.000	0.000	0.000
67	A	71	LYS	1	0.943	0.970	25.827	10.235	10.235	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.948	0.974	23.737	12.224	12.224	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.862	-0.922	22.790	-12.206	-12.206	0.000	0.000	0.000	0.000
70	A	74	PRO	0	0.006	0.003	20.771	0.091	0.091	0.000	0.000	0.000	0.000
71	A	75	VAL	0	-0.087	-0.036	23.218	0.507	0.507	0.000	0.000	0.000	0.000
72	A	76	ASN	0	-0.008	-0.012	24.574	0.625	0.625	0.000	0.000	0.000	0.000
73	A	77	TRP	0	-0.027	-0.009	21.685	-0.451	-0.451	0.000	0.000	0.000	0.000
74	A	78	GLN	0	-0.006	-0.012	21.786	0.724	0.724	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.036	-0.009	21.147	-0.651	-0.651	0.000	0.000	0.000	0.000
76	A	80	PRO	0	0.080	0.037	18.794	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.009	0.018	19.828	0.713	0.713	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.089	-0.049	20.890	1.076	1.076	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.949	0.962	21.095	11.138	11.138	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.001	0.016	18.637	0.596	0.596	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.835	0.902	19.749	10.806	10.806	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.022	0.020	19.013	0.268	0.268	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.800	-0.861	21.705	-10.295	-10.295	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.013	-0.001	25.067	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.770	0.847	26.617	10.211	10.211	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.893	-0.945	29.831	-9.129	-9.129	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.044	-0.011	27.551	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.021	-0.010	23.218	0.011	0.011	0.000	0.000	0.000	0.000
89	A	93	VAL	0	0.047	0.017	24.903	-0.217	-0.217	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.009	-0.001	18.221	-0.201	-0.201	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.017	0.008	22.606	0.291	0.291	0.000	0.000	0.000	0.000
92	A	96	SER	0	0.013	0.012	21.935	-0.257	-0.257	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.063	-0.048	23.703	0.624	0.624	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.997	1.025	25.238	10.283	10.283	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.918	0.937	26.915	10.801	10.801	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.918	0.986	29.006	8.959	8.959	0.000	0.000	0.000	0.000
97	A	101	PRO	0	0.089	0.031	30.626	-0.125	-0.125	0.000	0.000	0.000	0.000
98	A	102	ARG	1	0.918	0.934	30.621	9.398	9.398	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.813	-0.881	30.233	-9.208	-9.208	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.016	-0.011	28.256	-0.539	-0.539	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.015	0.005	23.692	0.241	0.241	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.843	-0.900	25.342	-10.496	-10.496	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.004	-0.012	22.055	0.217	0.217	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.833	-0.911	24.877	-9.984	-9.984	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.047	-0.040	20.536	-0.129	-0.129	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.837	-0.895	24.660	-9.879	-9.879	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.873	-0.944	24.932	-11.273	-11.273	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.032	-0.019	18.550	-0.452	-0.452	0.000	0.000	0.000	0.000
109	A	113	TYR	0	-0.043	-0.048	19.314	0.027	0.027	0.000	0.000	0.000	0.000
110	A	114	MET	0	-0.013	-0.005	12.065	-0.157	-0.157	0.000	0.000	0.000	0.000
111	A	115	VAL	0	-0.001	0.005	12.633	0.118	0.118	0.000	0.000	0.000	0.000
112	A	116	SER	0	-0.044	-0.044	8.977	-1.096	-1.096	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.051	0.031	6.021	0.274	0.274	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.002	-0.006	2.769	-7.513	-6.175	0.252	-0.524	-1.066	-0.004
115	A	119	ARG	1	0.817	0.891	2.217	36.904	39.656	2.807	-1.652	-3.906	-0.009
116	A	120	ALA	0	-0.025	-0.037	3.736	-0.990	-0.594	0.012	-0.071	-0.336	-0.001
117	A	121	GLU	-1	-0.873	-0.894	4.832	-32.552	-32.502	-0.001	-0.004	-0.046	0.000
118	A	122	ASP	-1	-0.917	-0.919	7.529	-32.466	-32.466	0.000	0.000	0.000	0.000
119	A	123	TYR	0	-0.135	-0.111	8.665	4.111	4.111	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.787	-0.868	28.214	-11.214	-11.214	0.000	0.000	0.000	0.000
121	A	135	MET	0	-0.004	-0.011	26.979	-0.107	-0.107	0.000	0.000	0.000	0.000
122	A	136	ALA	0	0.025	0.006	30.379	0.040	0.040	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.865	-0.930	33.190	-8.739	-8.739	0.000	0.000	0.000	0.000
124	A	138	LEU	0	-0.020	-0.009	27.337	0.036	0.036	0.000	0.000	0.000	0.000
125	A	139	ILE	0	-0.062	-0.028	31.596	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	140	PHE	0	-0.052	-0.035	33.994	0.204	0.204	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.859	-0.914	33.523	-9.311	-9.311	0.000	0.000	0.000	0.000
128	A	142	ASN	0	-0.056	-0.029	32.472	0.159	0.159	0.000	0.000	0.000	0.000
129	A	143	PRO	0	0.003	0.005	33.827	-0.217	-0.217	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.847	-0.932	34.803	-8.340	-8.340	0.000	0.000	0.000	0.000
131	A	145	VAL	0	-0.053	-0.020	29.855	-0.215	-0.215	0.000	0.000	0.000	0.000
132	A	146	ILE	0	-0.085	-0.026	31.812	-0.228	-0.228	0.000	0.000	0.000	0.000
133	A	147	GLU	-1	-0.801	-0.908	34.106	-8.485	-8.485	0.000	0.000	0.000	0.000
134	A	148	PRO	0	-0.006	0.009	36.105	0.018	0.018	0.000	0.000	0.000	0.000
135	A	149	GLY	0	0.000	-0.003	38.206	0.196	0.196	0.000	0.000	0.000	0.000
136	A	150	PHE	0	0.008	0.001	37.711	0.184	0.184	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.902	0.936	40.541	7.600	7.600	0.000	0.000	0.000	0.000
138	A	152	PRO	0	0.023	0.029	38.750	0.113	0.113	0.000	0.000	0.000	0.000
139	A	153	LEU	0	-0.051	-0.025	41.334	0.188	0.188	0.000	0.000	0.000	0.000
140	A	154	PHE	0	0.043	0.029	41.440	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	165	ALA	0	-0.039	-0.029	37.984	0.049	0.049	0.000	0.000	0.000	0.000
142	A	166	VAL	0	-0.022	-0.010	36.932	0.002	0.002	0.000	0.000	0.000	0.000
143	A	167	LEU	0	0.008	0.014	39.519	0.006	0.006	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.027	0.006	41.918	-0.059	-0.059	0.000	0.000	0.000	0.000
145	A	169	ARG	1	0.904	0.944	42.913	6.723	6.723	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.772	-0.872	42.774	-7.365	-7.365	0.000	0.000	0.000	0.000
147	A	171	SER	0	0.033	0.020	44.021	0.184	0.184	0.000	0.000	0.000	0.000
148	A	172	ASP	-1	-0.864	-0.888	45.919	-6.381	-6.381	0.000	0.000	0.000	0.000
149	A	173	GLY	0	-0.056	-0.030	47.880	0.147	0.147	0.000	0.000	0.000	0.000
150	A	174	ASN	0	-0.079	-0.061	46.363	0.269	0.269	0.000	0.000	0.000	0.000
151	A	175	ILE	0	0.009	0.001	45.798	-0.152	-0.152	0.000	0.000	0.000	0.000
152	A	176	VAL	0	0.022	0.005	40.060	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	177	VAL	0	-0.013	-0.024	40.707	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	178	LEU	0	0.025	0.009	35.687	-0.214	-0.214	0.000	0.000	0.000	0.000
155	A	179	GLU	-1	-0.808	-0.901	35.730	-8.774	-8.774	0.000	0.000	0.000	0.000
156	A	180	LEU	0	0.010	0.012	31.619	-0.293	-0.293	0.000	0.000	0.000	0.000
157	A	181	LYS	1	0.790	0.873	29.213	9.667	9.667	0.000	0.000	0.000	0.000
158	A	182	ARG	1	0.873	0.901	24.483	11.817	11.817	0.000	0.000	0.000	0.000
159	A	183	ARG	1	0.871	0.904	19.881	14.686	14.686	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.922	0.955	21.052	14.470	14.470	0.000	0.000	0.000	0.000
161	A	185	ALA	0	0.027	0.008	24.823	0.250	0.250	0.000	0.000	0.000	0.000
162	A	186	GLU	-1	-0.906	-0.963	28.321	-10.996	-10.996	0.000	0.000	0.000	0.000
163	A	187	LEU	0	-0.018	-0.022	30.468	0.173	0.173	0.000	0.000	0.000	0.000
164	A	188	HIS	0	0.015	0.000	34.215	0.207	0.207	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.065	0.016	34.089	0.249	0.249	0.000	0.000	0.000	0.000
166	A	190	VAL	0	0.000	0.022	34.359	0.081	0.081	0.000	0.000	0.000	0.000
167	A	191	ARG	1	0.956	0.983	37.031	8.341	8.341	0.000	0.000	0.000	0.000
168	A	192	GLN	0	-0.010	-0.003	37.199	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	193	LEU	0	-0.013	0.019	36.914	0.180	0.180	0.000	0.000	0.000	0.000
170	A	194	LYS	1	0.828	0.914	40.164	7.150	7.150	0.000	0.000	0.000	0.000
171	A	195	SER	0	0.010	-0.021	42.754	0.124	0.124	0.000	0.000	0.000	0.000
172	A	196	TYR	0	-0.061	-0.025	39.906	0.173	0.173	0.000	0.000	0.000	0.000
173	A	197	VAL	0	0.017	0.003	43.297	0.126	0.126	0.000	0.000	0.000	0.000
174	A	198	GLU	-1	-0.808	-0.888	45.254	-6.652	-6.652	0.000	0.000	0.000	0.000
175	A	199	ILE	0	0.046	0.020	47.429	0.112	0.112	0.000	0.000	0.000	0.000
176	A	200	LEU	0	-0.035	-0.007	46.315	0.089	0.089	0.000	0.000	0.000	0.000
177	A	201	ARG	1	0.772	0.901	46.878	6.778	6.778	0.000	0.000	0.000	0.000
178	A	202	GLU	-1	-0.969	-0.979	50.818	-5.832	-5.832	0.000	0.000	0.000	0.000
179	A	203	GLU	-1	-0.969	-0.983	51.736	-6.106	-6.106	0.000	0.000	0.000	0.000
180	A	204	TYR	0	-0.065	-0.045	50.784	0.108	0.108	0.000	0.000	0.000	0.000
181	A	205	GLY	0	-0.003	0.019	52.815	0.013	0.013	0.000	0.000	0.000	0.000
182	A	206	ASP	-1	-0.854	-0.949	50.403	-6.606	-6.606	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.825	0.897	47.963	6.409	6.409	0.000	0.000	0.000	0.000
184	A	208	VAL	0	-0.018	0.015	46.283	-0.170	-0.170	0.000	0.000	0.000	0.000
185	A	209	ARG	1	0.794	0.853	39.774	7.852	7.852	0.000	0.000	0.000	0.000
186	A	210	GLY	0	0.018	0.017	40.706	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	211	ILE	0	-0.001	-0.011	34.664	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.051	-0.031	31.542	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	213	VAL	0	0.016	0.016	30.791	-0.228	-0.228	0.000	0.000	0.000	0.000
190	A	214	ALA	0	0.031	0.000	27.108	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.011	0.029	21.932	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	216	SER	0	-0.023	-0.020	22.404	-0.302	-0.302	0.000	0.000	0.000	0.000
193	A	217	LEU	0	0.036	0.056	24.464	0.226	0.226	0.000	0.000	0.000	0.000
194	A	218	THR	0	0.018	0.011	26.013	-0.336	-0.336	0.000	0.000	0.000	0.000
195	A	219	SER	0	0.030	0.007	28.128	0.290	0.290	0.000	0.000	0.000	0.000
196	A	220	GLY	0	0.054	0.024	30.125	0.305	0.305	0.000	0.000	0.000	0.000
197	A	221	ALA	0	0.008	0.005	30.881	0.316	0.316	0.000	0.000	0.000	0.000
198	A	222	LYS	1	0.859	0.931	30.560	9.703	9.703	0.000	0.000	0.000	0.000
199	A	223	ARG	1	0.872	0.913	32.366	9.669	9.669	0.000	0.000	0.000	0.000
200	A	224	LEU	0	-0.019	-0.007	35.641	0.221	0.221	0.000	0.000	0.000	0.000
201	A	225	LEU	0	-0.021	-0.019	33.321	0.178	0.178	0.000	0.000	0.000	0.000
202	A	226	GLU	-1	-0.815	-0.895	36.085	-8.935	-8.935	0.000	0.000	0.000	0.000
203	A	227	LYS	1	0.801	0.891	38.061	7.732	7.732	0.000	0.000	0.000	0.000
204	A	228	GLU	-1	-0.830	-0.918	40.881	-7.268	-7.268	0.000	0.000	0.000	0.000
205	A	229	GLY	0	0.008	0.023	41.312	0.145	0.145	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.063	-0.008	38.464	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	231	GLU	-1	-0.785	-0.869	36.535	-8.328	-8.328	0.000	0.000	0.000	0.000
208	A	232	PHE	0	-0.025	-0.035	27.294	-0.163	-0.163	0.000	0.000	0.000	0.000
209	A	233	ARG	1	0.859	0.927	30.703	9.378	9.378	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.928	0.970	24.690	12.208	12.208	0.000	0.000	0.000	0.000
211	A	235	LEU	0	0.050	0.024	26.340	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	236	GLU	-1	-0.844	-0.905	20.282	-15.599	-15.599	0.000	0.000	0.000	0.000
213	A	237	PRO	0	-0.044	-0.018	21.364	0.046	0.046	0.000	0.000	0.000	0.000

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