FMO DATABASE

FMODB ID: 8556Y

Calculation Name: 4XD9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XD9

Chain ID: A

ChEMBL ID:

UniProt ID: C8VMF9

Base Structure: X-ray

Registration Date: 2023-06-21

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2906161.3321
FMO2-HF: Nuclear repulsion	2812622.40906
FMO2-HF: Total energy	-93538.92304
FMO2-MP2: Total energy	-93806.86711

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:19:LYS)

Summations of interaction energy for fragment #1(A:19: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.
-91.694	-92.713	20.875	-11.465	-8.393	-0.115

Interaction energy analysis for fragmet #1(A:19:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.895

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	21	PRO	0	-0.021	-0.023	3.461	-3.357	-1.568	0.005	-0.952	-0.842	0.001
4	A	22	GLN	0	-0.039	-0.012	4.071	-1.778	-1.495	-0.001	-0.042	-0.240	0.000
5	A	23	LEU	0	-0.016	-0.007	6.657	1.242	1.242	0.000	0.000	0.000	0.000
6	A	24	ILE	0	-0.017	-0.014	9.357	1.555	1.555	0.000	0.000	0.000	0.000
7	A	25	GLU	-1	-0.920	-0.949	7.363	-30.470	-30.470	0.000	0.000	0.000	0.000
8	A	26	GLY	0	0.035	0.022	7.911	2.202	2.202	0.000	0.000	0.000	0.000
9	A	27	ALA	0	-0.035	-0.036	9.835	0.770	0.770	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.822	0.901	9.104	19.749	19.749	0.000	0.000	0.000	0.000
11	A	29	ARG	1	0.888	0.948	3.975	55.719	55.945	-0.001	-0.030	-0.196	0.000
12	A	30	VAL	0	-0.013	-0.006	8.059	1.354	1.354	0.000	0.000	0.000	0.000
13	A	31	LEU	0	-0.002	0.004	10.269	-0.440	-0.440	0.000	0.000	0.000	0.000
14	A	32	LEU	0	-0.013	-0.006	11.657	2.018	2.018	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.011	-0.003	15.195	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	34	HIS	0	0.099	0.057	17.182	1.197	1.197	0.000	0.000	0.000	0.000
17	A	35	GLY	0	0.050	0.025	20.868	-0.275	-0.275	0.000	0.000	0.000	0.000
18	A	36	SER	0	-0.034	-0.065	23.410	0.095	0.095	0.000	0.000	0.000	0.000
19	A	37	LYS	1	0.878	0.938	26.701	9.931	9.931	0.000	0.000	0.000	0.000
20	A	38	CYS	0	0.013	0.037	25.160	0.240	0.240	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.023	0.023	27.098	0.009	0.009	0.000	0.000	0.000	0.000
22	A	40	THR	0	0.035	-0.005	27.954	-0.364	-0.364	0.000	0.000	0.000	0.000
23	A	41	PRO	0	0.051	0.029	27.698	-0.385	-0.385	0.000	0.000	0.000	0.000
24	A	42	LEU	0	0.035	0.024	24.839	-0.322	-0.322	0.000	0.000	0.000	0.000
25	A	43	HIS	0	-0.024	-0.010	23.244	-1.051	-1.051	0.000	0.000	0.000	0.000
26	A	44	THR	0	0.008	-0.009	23.015	-0.610	-0.610	0.000	0.000	0.000	0.000
27	A	45	VAL	0	-0.019	-0.002	22.392	-0.316	-0.316	0.000	0.000	0.000	0.000
28	A	46	LEU	0	-0.006	-0.004	18.594	-0.519	-0.519	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.757	0.876	18.836	11.520	11.520	0.000	0.000	0.000	0.000
30	A	48	VAL	0	-0.004	-0.001	19.644	-0.525	-0.525	0.000	0.000	0.000	0.000
31	A	49	PHE	0	0.029	-0.004	18.083	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	50	HIS	0	0.058	0.049	12.139	-0.819	-0.819	0.000	0.000	0.000	0.000
33	A	51	SER	0	-0.058	-0.017	15.643	-0.404	-0.404	0.000	0.000	0.000	0.000
34	A	52	LEU	0	-0.061	-0.027	18.216	0.122	0.122	0.000	0.000	0.000	0.000
35	A	53	THR	0	0.031	0.005	13.106	0.293	0.293	0.000	0.000	0.000	0.000
36	A	54	THR	0	-0.044	-0.004	12.605	-2.001	-2.001	0.000	0.000	0.000	0.000
37	A	55	PRO	0	-0.041	-0.033	10.420	1.170	1.170	0.000	0.000	0.000	0.000
38	A	56	HIS	0	-0.015	-0.003	8.323	-2.031	-2.031	0.000	0.000	0.000	0.000
39	A	57	SER	0	0.059	0.015	8.965	-1.187	-1.187	0.000	0.000	0.000	0.000
40	A	58	VAL	0	-0.036	-0.018	7.753	-0.656	-0.656	0.000	0.000	0.000	0.000
41	A	59	LEU	0	0.019	0.019	10.746	1.166	1.166	0.000	0.000	0.000	0.000
42	A	60	PHE	0	0.007	-0.006	13.191	0.468	0.468	0.000	0.000	0.000	0.000
43	A	61	HIS	0	0.030	-0.002	14.971	1.399	1.399	0.000	0.000	0.000	0.000
44	A	62	LYS	1	0.865	0.939	17.745	15.785	15.785	0.000	0.000	0.000	0.000
45	A	63	LYS	1	0.880	0.936	19.560	13.435	13.435	0.000	0.000	0.000	0.000
46	A	64	ASN	0	-0.048	-0.024	17.968	-0.221	-0.221	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.846	-0.901	21.409	-11.074	-11.074	0.000	0.000	0.000	0.000
48	A	66	ASN	0	-0.014	-0.016	22.972	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	67	ILE	0	0.005	0.017	17.990	-0.356	-0.356	0.000	0.000	0.000	0.000
50	A	68	HIS	0	-0.002	-0.011	22.039	0.165	0.165	0.000	0.000	0.000	0.000
51	A	69	PRO	0	0.053	0.022	20.214	0.276	0.276	0.000	0.000	0.000	0.000
52	A	70	PHE	0	0.015	-0.002	22.164	-0.135	-0.135	0.000	0.000	0.000	0.000
53	A	71	GLU	-1	-0.875	-0.906	25.366	-10.746	-10.746	0.000	0.000	0.000	0.000
54	A	72	SER	0	0.003	-0.004	22.759	0.009	0.009	0.000	0.000	0.000	0.000
55	A	73	THR	0	-0.018	-0.020	18.748	0.110	0.110	0.000	0.000	0.000	0.000
56	A	74	GLU	-1	-0.895	-0.927	17.969	-15.749	-15.749	0.000	0.000	0.000	0.000
57	A	75	SER	0	0.015	-0.006	16.825	-1.213	-1.213	0.000	0.000	0.000	0.000
58	A	76	LEU	0	-0.021	-0.013	15.097	-0.980	-0.980	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.740	-0.860	13.715	-19.872	-19.872	0.000	0.000	0.000	0.000
60	A	78	PHE	0	-0.041	-0.009	12.103	-2.443	-2.443	0.000	0.000	0.000	0.000
61	A	79	LEU	0	-0.039	-0.027	11.215	-2.064	-2.064	0.000	0.000	0.000	0.000
62	A	80	ALA	0	0.029	0.017	9.819	-2.543	-2.543	0.000	0.000	0.000	0.000
63	A	81	ASN	0	0.024	-0.007	7.930	-5.472	-5.472	0.000	0.000	0.000	0.000
64	A	82	LYS	1	0.918	0.973	6.444	19.347	19.347	0.000	0.000	0.000	0.000
65	A	83	ASN	0	-0.070	-0.046	5.863	-2.757	-2.757	0.000	0.000	0.000	0.000
66	A	84	ASP	-1	-0.832	-0.878	1.659	-124.716	-128.146	20.873	-10.425	-7.019	-0.116
67	A	85	CYS	0	-0.078	-0.033	4.508	-0.212	-0.099	-0.001	-0.016	-0.096	0.000
68	A	86	GLY	0	0.106	0.057	7.503	2.411	2.411	0.000	0.000	0.000	0.000
69	A	87	MET	0	-0.047	-0.015	9.950	3.275	3.275	0.000	0.000	0.000	0.000
70	A	88	VAL	0	0.008	-0.003	11.743	-1.679	-1.679	0.000	0.000	0.000	0.000
71	A	89	ILE	0	-0.018	0.004	14.354	1.503	1.503	0.000	0.000	0.000	0.000
72	A	90	PHE	0	0.023	-0.006	17.369	-0.343	-0.343	0.000	0.000	0.000	0.000
73	A	91	GLY	0	0.025	0.033	19.662	0.745	0.745	0.000	0.000	0.000	0.000
74	A	92	SER	0	-0.025	-0.029	22.800	0.042	0.042	0.000	0.000	0.000	0.000
75	A	93	SER	0	0.054	0.007	25.665	0.328	0.328	0.000	0.000	0.000	0.000
76	A	94	ASN	0	0.013	0.006	29.512	0.344	0.344	0.000	0.000	0.000	0.000
77	A	95	LYS	1	1.001	0.977	32.412	8.450	8.450	0.000	0.000	0.000	0.000
78	A	96	LYS	1	0.955	0.998	34.798	8.810	8.810	0.000	0.000	0.000	0.000
79	A	97	ARG	1	0.847	0.911	28.736	10.729	10.729	0.000	0.000	0.000	0.000
80	A	98	PRO	0	0.010	0.018	31.045	-0.343	-0.343	0.000	0.000	0.000	0.000
81	A	99	ASN	0	-0.021	-0.035	29.169	-0.109	-0.109	0.000	0.000	0.000	0.000
82	A	100	CYS	0	0.005	0.021	26.041	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	101	LEU	0	0.030	0.026	21.502	-0.378	-0.378	0.000	0.000	0.000	0.000
84	A	102	THR	0	-0.031	-0.017	20.985	0.382	0.382	0.000	0.000	0.000	0.000
85	A	103	ILE	0	0.004	0.000	18.367	-0.709	-0.709	0.000	0.000	0.000	0.000
86	A	104	ALA	0	0.016	0.002	17.081	0.784	0.784	0.000	0.000	0.000	0.000
87	A	105	ARG	1	0.766	0.841	14.630	15.826	15.826	0.000	0.000	0.000	0.000
88	A	106	ILE	0	-0.028	-0.006	10.603	1.023	1.023	0.000	0.000	0.000	0.000
89	A	107	PHE	0	0.040	0.008	11.303	-1.133	-1.133	0.000	0.000	0.000	0.000
90	A	108	ASP	-1	-0.852	-0.925	10.503	-20.068	-20.068	0.000	0.000	0.000	0.000
91	A	109	SER	0	-0.011	0.003	9.681	0.033	0.033	0.000	0.000	0.000	0.000
92	A	110	LYS	1	0.872	0.950	10.889	20.108	20.108	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.021	-0.028	14.208	-0.806	-0.806	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.066	-0.010	15.617	0.736	0.736	0.000	0.000	0.000	0.000
95	A	113	ASP	-1	-0.767	-0.878	17.394	-15.044	-15.044	0.000	0.000	0.000	0.000
96	A	114	MET	0	-0.027	-0.024	19.363	-1.082	-1.082	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.031	0.012	21.684	0.801	0.801	0.000	0.000	0.000	0.000
98	A	116	GLU	-1	-0.777	-0.863	23.514	-11.595	-11.595	0.000	0.000	0.000	0.000
99	A	117	LEU	0	0.013	0.004	24.126	0.427	0.427	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.021	-0.016	27.189	-0.192	-0.192	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.021	-0.008	28.040	0.209	0.209	0.000	0.000	0.000	0.000
102	A	120	LEU	0	-0.019	-0.019	30.235	0.227	0.227	0.000	0.000	0.000	0.000
103	A	121	PRO	0	-0.053	-0.029	33.766	-0.153	-0.153	0.000	0.000	0.000	0.000
104	A	122	ASP	-1	-0.745	-0.879	36.300	-8.381	-8.381	0.000	0.000	0.000	0.000
105	A	123	ALA	0	-0.007	0.005	37.176	0.160	0.160	0.000	0.000	0.000	0.000
106	A	124	ASN	0	-0.108	-0.058	39.955	0.276	0.276	0.000	0.000	0.000	0.000
107	A	125	GLY	0	-0.012	-0.010	40.857	0.215	0.215	0.000	0.000	0.000	0.000
108	A	126	GLU	-1	-0.959	-0.955	38.250	-8.122	-8.122	0.000	0.000	0.000	0.000
109	A	127	GLY	0	-0.078	-0.039	36.588	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	128	ILE	0	-0.017	-0.026	29.737	-0.153	-0.153	0.000	0.000	0.000	0.000
111	A	129	PRO	0	0.014	0.006	32.134	-0.154	-0.154	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.804	-0.881	27.968	-11.856	-11.856	0.000	0.000	0.000	0.000
113	A	131	MET	0	-0.027	-0.002	26.667	0.122	0.122	0.000	0.000	0.000	0.000
114	A	132	ASN	0	-0.016	-0.030	22.734	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	133	ARG	1	0.944	0.979	21.705	11.718	11.718	0.000	0.000	0.000	0.000
116	A	134	LEU	0	0.030	0.029	23.221	0.509	0.509	0.000	0.000	0.000	0.000
117	A	135	SER	0	0.066	0.012	25.134	0.573	0.573	0.000	0.000	0.000	0.000
118	A	136	MET	0	0.000	0.000	26.355	-0.630	-0.630	0.000	0.000	0.000	0.000
119	A	137	HIS	0	-0.026	0.001	28.360	-0.368	-0.368	0.000	0.000	0.000	0.000
120	A	138	VAL	0	0.050	0.026	24.305	0.212	0.212	0.000	0.000	0.000	0.000
121	A	139	ALA	0	0.002	0.011	22.881	-0.176	-0.176	0.000	0.000	0.000	0.000
122	A	140	ILE	0	-0.009	-0.020	17.699	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	141	GLY	0	0.052	0.032	17.118	-0.189	-0.189	0.000	0.000	0.000	0.000
124	A	142	LEU	0	-0.052	-0.004	17.849	-0.342	-0.342	0.000	0.000	0.000	0.000
125	A	143	ARG	1	0.894	0.950	18.774	15.362	15.362	0.000	0.000	0.000	0.000
126	A	144	PRO	0	-0.013	0.019	20.799	0.633	0.633	0.000	0.000	0.000	0.000
127	A	145	LEU	0	0.016	0.003	23.781	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.035	-0.025	21.211	-0.074	-0.074	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.008	-0.001	26.761	0.233	0.233	0.000	0.000	0.000	0.000
130	A	148	PHE	0	0.028	0.015	24.207	0.061	0.061	0.000	0.000	0.000	0.000
131	A	149	SER	0	-0.015	-0.014	30.223	0.202	0.202	0.000	0.000	0.000	0.000
132	A	150	GLY	0	0.077	0.040	33.947	-0.110	-0.110	0.000	0.000	0.000	0.000
133	A	151	SER	0	-0.069	-0.087	35.327	-0.218	-0.218	0.000	0.000	0.000	0.000
134	A	152	ALA	0	0.036	0.010	34.823	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	153	TRP	0	-0.066	-0.037	28.180	-0.436	-0.436	0.000	0.000	0.000	0.000
136	A	154	ASP	-1	-0.872	-0.930	31.436	-9.915	-9.915	0.000	0.000	0.000	0.000
137	A	155	ASP	-1	-0.843	-0.888	33.945	-8.657	-8.657	0.000	0.000	0.000	0.000
138	A	156	THR	0	-0.060	-0.041	31.995	-0.187	-0.187	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.078	-0.050	32.830	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	158	SER	0	0.040	0.024	33.038	-0.182	-0.182	0.000	0.000	0.000	0.000
141	A	159	THR	0	-0.014	-0.032	28.808	-0.273	-0.273	0.000	0.000	0.000	0.000
142	A	160	THR	0	0.000	0.006	28.124	-0.467	-0.467	0.000	0.000	0.000	0.000
143	A	161	HIS	0	0.041	0.023	28.053	-0.429	-0.429	0.000	0.000	0.000	0.000
144	A	162	THR	0	0.026	0.007	26.404	-0.347	-0.347	0.000	0.000	0.000	0.000
145	A	163	MET	0	-0.046	-0.007	23.235	-0.529	-0.529	0.000	0.000	0.000	0.000
146	A	164	LEU	0	0.002	-0.006	23.462	-0.637	-0.637	0.000	0.000	0.000	0.000
147	A	165	LYS	1	0.852	0.924	23.972	10.218	10.218	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.003	0.009	21.023	-0.699	-0.699	0.000	0.000	0.000	0.000
149	A	167	MET	0	-0.034	-0.009	19.343	-0.633	-0.633	0.000	0.000	0.000	0.000
150	A	168	LEU	0	0.010	-0.002	19.048	-0.809	-0.809	0.000	0.000	0.000	0.000
151	A	169	VAL	0	0.025	0.015	20.077	-0.283	-0.283	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.811	-0.876	15.090	-21.105	-21.105	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.020	-0.005	15.394	-1.386	-1.386	0.000	0.000	0.000	0.000
154	A	172	PHE	0	0.005	-0.015	16.167	-0.552	-0.552	0.000	0.000	0.000	0.000
155	A	173	LYS	1	0.801	0.897	13.344	21.902	21.902	0.000	0.000	0.000	0.000
156	A	174	GLY	0	0.008	0.009	14.949	0.389	0.389	0.000	0.000	0.000	0.000
157	A	175	GLU	-1	-0.847	-0.932	11.761	-26.569	-26.569	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.059	-0.019	14.714	1.289	1.289	0.000	0.000	0.000	0.000
159	A	177	SER	0	0.031	0.005	15.987	-0.314	-0.314	0.000	0.000	0.000	0.000
160	A	178	ASP	-1	-0.831	-0.908	18.572	-13.143	-13.143	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.841	0.911	21.670	13.189	13.189	0.000	0.000	0.000	0.000
162	A	180	ILE	0	-0.009	-0.004	22.366	-0.741	-0.741	0.000	0.000	0.000	0.000
163	A	181	ASP	-1	-0.846	-0.905	24.850	-10.541	-10.541	0.000	0.000	0.000	0.000
164	A	182	VAL	0	0.020	-0.005	27.639	-0.098	-0.098	0.000	0.000	0.000	0.000
165	A	183	GLU	-1	-0.907	-0.950	29.238	-9.709	-9.709	0.000	0.000	0.000	0.000
166	A	184	GLY	0	-0.024	-0.014	25.887	-0.220	-0.220	0.000	0.000	0.000	0.000
167	A	185	LEU	0	-0.047	-0.013	26.054	-0.339	-0.339	0.000	0.000	0.000	0.000
168	A	186	GLN	0	-0.029	-0.032	27.150	0.274	0.274	0.000	0.000	0.000	0.000
169	A	187	TYR	0	-0.035	-0.045	21.457	0.496	0.496	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.008	0.011	27.299	-0.242	-0.242	0.000	0.000	0.000	0.000
171	A	189	LEU	0	-0.012	-0.003	23.750	0.006	0.006	0.000	0.000	0.000	0.000
172	A	190	MET	0	-0.028	0.000	27.361	0.069	0.069	0.000	0.000	0.000	0.000
173	A	191	VAL	0	0.002	-0.013	26.102	-0.132	-0.132	0.000	0.000	0.000	0.000
174	A	192	GLY	0	0.056	0.034	29.487	0.116	0.116	0.000	0.000	0.000	0.000
175	A	193	ALA	0	-0.040	-0.027	32.509	-0.060	-0.060	0.000	0.000	0.000	0.000
176	A	194	GLU	-1	-0.846	-0.906	33.850	-8.192	-8.192	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.799	-0.866	37.175	-8.421	-8.421	0.000	0.000	0.000	0.000
178	A	196	PRO	0	-0.010	0.004	37.898	0.100	0.100	0.000	0.000	0.000	0.000
179	A	197	THR	0	0.019	-0.001	39.715	0.227	0.227	0.000	0.000	0.000	0.000
180	A	198	ALA	0	0.005	-0.004	41.858	-0.138	-0.138	0.000	0.000	0.000	0.000
181	A	199	GLY	0	0.004	0.005	42.588	0.127	0.127	0.000	0.000	0.000	0.000
182	A	200	LEU	0	-0.057	-0.013	39.021	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	201	ALA	0	-0.018	-0.012	34.935	-0.111	-0.111	0.000	0.000	0.000	0.000
184	A	202	PRO	0	0.040	0.018	32.874	0.071	0.071	0.000	0.000	0.000	0.000
185	A	203	ILE	0	0.013	0.005	33.600	-0.294	-0.294	0.000	0.000	0.000	0.000
186	A	204	ILE	0	-0.032	-0.011	27.462	0.027	0.027	0.000	0.000	0.000	0.000
187	A	205	HIS	1	0.763	0.850	31.725	8.999	8.999	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.006	0.005	24.829	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	207	ARG	1	0.847	0.894	29.174	9.815	9.815	0.000	0.000	0.000	0.000
190	A	208	TRP	0	0.048	0.025	23.166	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	209	TYR	0	0.013	-0.005	28.883	0.337	0.337	0.000	0.000	0.000	0.000
192	A	210	LYS	1	0.874	0.951	30.113	9.713	9.713	0.000	0.000	0.000	0.000
193	A	211	ILE	0	-0.019	-0.013	30.076	0.375	0.375	0.000	0.000	0.000	0.000
194	A	212	VAL	0	0.012	0.000	33.184	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	213	THR	0	-0.009	0.004	35.972	0.144	0.144	0.000	0.000	0.000	0.000
196	A	214	LYS	1	0.893	0.941	38.378	7.396	7.396	0.000	0.000	0.000	0.000
197	A	215	ARG	1	0.884	0.928	42.155	6.839	6.839	0.000	0.000	0.000	0.000
198	A	216	SER	0	0.020	-0.019	44.365	0.105	0.105	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.006	0.019	46.530	0.113	0.113	0.000	0.000	0.000	0.000
200	A	218	HIS	0	0.015	-0.002	46.018	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	219	LYS	1	0.959	0.967	43.795	6.729	6.729	0.000	0.000	0.000	0.000
202	A	220	LEU	0	0.060	0.047	39.067	-0.155	-0.155	0.000	0.000	0.000	0.000
203	A	221	PRO	0	0.021	0.031	38.335	0.214	0.214	0.000	0.000	0.000	0.000
204	A	222	ARG	1	0.851	0.898	40.696	7.491	7.491	0.000	0.000	0.000	0.000
205	A	223	VAL	0	0.025	0.006	35.890	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	224	GLU	-1	-0.793	-0.849	38.338	-7.299	-7.299	0.000	0.000	0.000	0.000
207	A	225	LEU	0	-0.014	-0.014	33.512	-0.256	-0.256	0.000	0.000	0.000	0.000
208	A	226	GLU	-1	-0.867	-0.938	34.510	-8.753	-8.753	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.877	-0.934	33.584	-9.055	-9.055	0.000	0.000	0.000	0.000
210	A	228	ILE	0	-0.070	-0.028	28.038	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	229	GLY	0	0.036	0.016	27.842	-0.187	-0.187	0.000	0.000	0.000	0.000
212	A	230	PRO	0	-0.021	-0.006	26.399	0.386	0.386	0.000	0.000	0.000	0.000
213	A	231	LYS	1	0.902	0.936	29.196	8.529	8.529	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.035	-0.007	25.611	0.165	0.165	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.756	-0.828	29.919	-9.381	-9.381	0.000	0.000	0.000	0.000
216	A	234	PHE	0	0.019	-0.005	25.653	-0.158	-0.158	0.000	0.000	0.000	0.000
217	A	235	LYS	1	0.976	1.000	30.824	8.995	8.995	0.000	0.000	0.000	0.000
218	A	236	VAL	0	-0.016	-0.003	28.925	-0.305	-0.305	0.000	0.000	0.000	0.000
219	A	237	GLY	0	-0.018	-0.014	29.393	0.422	0.422	0.000	0.000	0.000	0.000
220	A	238	ARG	1	0.732	0.835	28.388	11.151	11.151	0.000	0.000	0.000	0.000
221	A	239	ILE	0	0.031	0.007	26.723	-0.441	-0.441	0.000	0.000	0.000	0.000
222	A	240	GLN	0	0.002	0.001	21.733	0.614	0.614	0.000	0.000	0.000	0.000
223	A	241	GLU	-1	-0.799	-0.871	23.582	-11.536	-11.536	0.000	0.000	0.000	0.000
224	A	242	ALA	0	0.054	0.039	20.740	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	243	PRO	0	0.015	0.001	21.241	0.635	0.635	0.000	0.000	0.000	0.000
226	A	244	ARG	1	0.830	0.888	22.659	10.740	10.740	0.000	0.000	0.000	0.000
227	A	245	ASP	-1	-0.855	-0.927	22.718	-12.043	-12.043	0.000	0.000	0.000	0.000
228	A	246	VAL	0	0.052	0.026	17.322	-0.371	-0.371	0.000	0.000	0.000	0.000
229	A	247	MET	0	-0.017	0.002	18.607	-0.707	-0.707	0.000	0.000	0.000	0.000
230	A	248	LYS	1	0.846	0.914	20.807	13.058	13.058	0.000	0.000	0.000	0.000
231	A	249	GLU	-1	-0.779	-0.879	16.348	-15.157	-15.157	0.000	0.000	0.000	0.000
232	A	250	ALA	0	-0.025	-0.016	15.170	-0.558	-0.558	0.000	0.000	0.000	0.000
233	A	251	MET	0	-0.060	-0.025	16.068	-0.370	-0.370	0.000	0.000	0.000	0.000
234	A	252	LYS	1	0.791	0.890	16.583	15.133	15.133	0.000	0.000	0.000	0.000
235	A	253	GLN	0	-0.021	-0.012	15.505	-0.965	-0.965	0.000	0.000	0.000	0.000
236	A	254	GLY	0	0.009	0.019	14.367	1.027	1.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:LYS)