FMO DATABASE

FMODB ID: R8LJ8

Calculation Name: 3HUU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HUU

Chain ID: A

ChEMBL ID:

UniProt ID: Q4L6K9

Base Structure: X-ray

Registration Date: 2023-09-23

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	269
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3725884.639207
FMO2-HF: Nuclear repulsion	3618307.966406
FMO2-HF: Total energy	-107576.6728
FMO2-MP2: Total energy	-107890.32759

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.
-154.774	-146.681	2.153	-5.119	-5.128	-0.05

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 : 0.916 / q_NPA : 0.953

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	LEU	0	-0.024	-0.002	3.056	4.309	6.973	0.039	-1.129	-1.574	0.002
4	A	22	THR	0	-0.028	-0.006	4.840	6.627	6.735	-0.001	-0.009	-0.099	0.000
5	A	23	ILE	0	-0.005	0.002	7.016	-2.423	-2.423	0.000	0.000	0.000	0.000
6	A	24	GLY	0	-0.011	-0.008	9.762	1.397	1.397	0.000	0.000	0.000	0.000
7	A	25	LEU	0	-0.019	-0.023	11.738	0.317	0.317	0.000	0.000	0.000	0.000
8	A	26	ILE	0	0.042	0.008	14.996	0.489	0.489	0.000	0.000	0.000	0.000
9	A	27	GLN	0	0.012	0.005	17.705	0.722	0.722	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.906	0.962	21.284	10.426	10.426	0.000	0.000	0.000	0.000
11	A	29	SER	0	-0.003	-0.015	24.059	0.165	0.165	0.000	0.000	0.000	0.000
12	A	30	SER	0	-0.037	-0.025	23.733	0.134	0.134	0.000	0.000	0.000	0.000
13	A	31	ALA	0	0.097	0.055	25.602	0.174	0.174	0.000	0.000	0.000	0.000
14	A	32	PRO	0	-0.006	-0.009	29.398	-0.123	-0.123	0.000	0.000	0.000	0.000
15	A	33	GLU	-1	-0.879	-0.943	31.357	-8.963	-8.963	0.000	0.000	0.000	0.000
16	A	34	ILE	0	-0.044	-0.022	26.935	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	35	ARG	1	0.862	0.924	25.248	10.133	10.133	0.000	0.000	0.000	0.000
18	A	36	GLN	0	-0.043	-0.036	27.524	-0.219	-0.219	0.000	0.000	0.000	0.000
19	A	37	ASN	0	0.007	0.024	29.443	0.162	0.162	0.000	0.000	0.000	0.000
20	A	38	PRO	0	0.013	-0.010	28.949	-0.348	-0.348	0.000	0.000	0.000	0.000
21	A	39	PHE	0	0.028	0.025	25.171	-0.271	-0.271	0.000	0.000	0.000	0.000
22	A	40	ASN	0	0.003	-0.009	24.755	-0.266	-0.266	0.000	0.000	0.000	0.000
23	A	41	SER	0	0.008	0.001	24.061	-0.495	-0.495	0.000	0.000	0.000	0.000
24	A	42	ASP	-1	-0.908	-0.955	24.917	-10.558	-10.558	0.000	0.000	0.000	0.000
25	A	43	VAL	0	-0.001	0.008	21.459	-0.435	-0.435	0.000	0.000	0.000	0.000
26	A	44	LEU	0	-0.003	0.001	18.723	-0.707	-0.707	0.000	0.000	0.000	0.000
27	A	45	ASN	0	-0.009	0.000	19.984	-0.715	-0.715	0.000	0.000	0.000	0.000
28	A	46	GLY	0	0.037	0.025	21.223	-0.252	-0.252	0.000	0.000	0.000	0.000
29	A	47	ILE	0	-0.031	-0.028	15.585	-0.551	-0.551	0.000	0.000	0.000	0.000
30	A	48	ASN	0	-0.005	-0.019	16.512	-1.484	-1.484	0.000	0.000	0.000	0.000
31	A	49	GLN	0	-0.032	-0.008	17.347	-0.481	-0.481	0.000	0.000	0.000	0.000
32	A	50	ALA	0	-0.018	-0.001	16.219	-0.153	-0.153	0.000	0.000	0.000	0.000
33	A	51	CYS	0	-0.032	-0.022	12.591	-0.988	-0.988	0.000	0.000	0.000	0.000
34	A	52	ASN	0	0.014	0.012	12.978	-1.520	-1.520	0.000	0.000	0.000	0.000
35	A	53	VAL	0	-0.033	-0.010	15.211	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	54	ARG	1	0.737	0.855	11.886	19.754	19.754	0.000	0.000	0.000	0.000
37	A	55	GLY	0	-0.026	-0.006	10.768	-1.746	-1.746	0.000	0.000	0.000	0.000
38	A	56	TYR	0	-0.013	-0.012	5.932	-1.782	-1.782	0.000	0.000	0.000	0.000
39	A	57	SER	0	0.005	-0.001	8.935	2.637	2.637	0.000	0.000	0.000	0.000
40	A	58	THR	0	-0.015	-0.031	10.739	-0.620	-0.620	0.000	0.000	0.000	0.000
41	A	59	ARG	1	0.922	0.972	9.598	22.280	22.280	0.000	0.000	0.000	0.000
42	A	60	MET	0	-0.009	0.014	13.545	-0.359	-0.359	0.000	0.000	0.000	0.000
43	A	61	THR	0	-0.001	0.010	16.546	0.069	0.069	0.000	0.000	0.000	0.000
44	A	62	VAL	0	-0.002	-0.020	18.227	0.459	0.459	0.000	0.000	0.000	0.000
45	A	63	SER	0	-0.021	-0.004	21.063	0.696	0.696	0.000	0.000	0.000	0.000
46	A	64	GLU	-1	-0.931	-0.960	23.250	-9.994	-9.994	0.000	0.000	0.000	0.000
47	A	65	ASN	0	-0.063	-0.044	26.009	0.267	0.267	0.000	0.000	0.000	0.000
48	A	66	SER	0	0.069	0.011	24.984	-0.243	-0.243	0.000	0.000	0.000	0.000
49	A	67	GLY	0	-0.018	0.006	24.356	-0.397	-0.397	0.000	0.000	0.000	0.000
50	A	68	ASP	-1	-0.850	-0.924	23.907	-11.390	-11.390	0.000	0.000	0.000	0.000
51	A	69	LEU	0	0.003	0.001	19.888	-0.618	-0.618	0.000	0.000	0.000	0.000
52	A	70	TYR	0	0.012	0.006	19.416	-0.923	-0.923	0.000	0.000	0.000	0.000
53	A	71	HIS	0	0.037	0.008	18.843	-1.222	-1.222	0.000	0.000	0.000	0.000
54	A	72	GLU	-1	-0.740	-0.805	17.075	-14.983	-14.983	0.000	0.000	0.000	0.000
55	A	73	VAL	0	0.050	0.004	14.505	-1.087	-1.087	0.000	0.000	0.000	0.000
56	A	74	LYS	1	0.937	0.983	14.020	13.547	13.547	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.021	-0.028	14.307	-0.981	-0.981	0.000	0.000	0.000	0.000
58	A	76	MET	0	-0.030	0.005	11.353	-1.257	-1.257	0.000	0.000	0.000	0.000
59	A	77	ILE	0	0.024	0.013	10.002	-2.305	-2.305	0.000	0.000	0.000	0.000
60	A	78	GLN	0	-0.062	-0.045	9.847	-1.241	-1.241	0.000	0.000	0.000	0.000
61	A	79	SER	0	-0.063	-0.036	10.763	-0.346	-0.346	0.000	0.000	0.000	0.000
62	A	80	LYS	1	0.895	0.948	5.555	31.354	31.354	0.000	0.000	0.000	0.000
63	A	81	SER	0	-0.069	-0.029	5.729	-2.336	-2.336	0.000	0.000	0.000	0.000
64	A	82	VAL	0	-0.026	-0.007	6.358	0.754	0.754	0.000	0.000	0.000	0.000
65	A	83	ASP	-1	-0.751	-0.846	2.315	-70.041	-64.787	2.116	-3.977	-3.393	-0.052
66	A	84	GLY	0	0.027	0.017	4.932	-0.450	-0.383	-0.001	-0.004	-0.062	0.000
67	A	85	PHE	0	-0.017	-0.016	8.625	0.795	0.795	0.000	0.000	0.000	0.000
68	A	86	ILE	0	0.037	0.022	12.096	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	87	LEU	0	-0.023	0.004	15.431	0.169	0.169	0.000	0.000	0.000	0.000
70	A	88	LEU	0	-0.036	-0.031	18.485	0.300	0.300	0.000	0.000	0.000	0.000
71	A	89	TYR	0	-0.076	-0.071	20.804	0.707	0.707	0.000	0.000	0.000	0.000
72	A	90	SER	0	0.025	-0.005	22.755	-0.424	-0.424	0.000	0.000	0.000	0.000
73	A	91	LEU	0	-0.016	-0.014	25.125	0.525	0.525	0.000	0.000	0.000	0.000
74	A	92	LYS	1	0.897	0.953	26.442	10.141	10.141	0.000	0.000	0.000	0.000
75	A	93	ASP	-1	-0.874	-0.947	27.335	-10.381	-10.381	0.000	0.000	0.000	0.000
76	A	94	ASP	-1	-0.763	-0.859	22.612	-12.993	-12.993	0.000	0.000	0.000	0.000
77	A	95	PRO	0	-0.008	-0.019	23.470	-0.465	-0.465	0.000	0.000	0.000	0.000
78	A	96	ILE	0	-0.012	-0.005	18.078	-0.640	-0.640	0.000	0.000	0.000	0.000
79	A	97	GLU	-1	-0.735	-0.842	18.601	-14.862	-14.862	0.000	0.000	0.000	0.000
80	A	98	HIS	0	0.026	0.046	19.482	-0.991	-0.991	0.000	0.000	0.000	0.000
81	A	99	LEU	0	-0.049	-0.016	16.441	-0.548	-0.548	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.002	-0.009	13.621	-1.044	-1.044	0.000	0.000	0.000	0.000
83	A	101	ASN	0	0.008	-0.002	14.936	-1.827	-1.827	0.000	0.000	0.000	0.000
84	A	102	GLU	-1	-0.912	-0.951	16.580	-15.800	-15.800	0.000	0.000	0.000	0.000
85	A	103	PHE	0	-0.121	-0.063	12.799	-0.316	-0.316	0.000	0.000	0.000	0.000
86	A	104	LYS	1	0.784	0.897	11.766	16.751	16.751	0.000	0.000	0.000	0.000
87	A	105	VAL	0	-0.021	0.006	8.698	-2.633	-2.633	0.000	0.000	0.000	0.000
88	A	106	PRO	0	0.024	0.007	7.972	1.993	1.993	0.000	0.000	0.000	0.000
89	A	107	TYR	0	-0.050	-0.065	11.201	-0.490	-0.490	0.000	0.000	0.000	0.000
90	A	108	LEU	0	-0.013	0.016	13.733	0.297	0.297	0.000	0.000	0.000	0.000
91	A	109	ILE	0	0.003	-0.014	16.838	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	110	VAL	0	-0.011	0.004	19.784	0.157	0.157	0.000	0.000	0.000	0.000
93	A	111	GLY	0	-0.001	-0.005	22.152	0.331	0.331	0.000	0.000	0.000	0.000
94	A	112	LYS	1	0.898	0.936	25.098	9.881	9.881	0.000	0.000	0.000	0.000
95	A	113	SER	0	-0.014	0.014	23.341	0.000	0.000	0.000	0.000	0.000	0.000
96	A	114	LEU	0	-0.002	-0.014	25.244	0.436	0.436	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.075	-0.043	24.220	0.809	0.809	0.000	0.000	0.000	0.000
98	A	116	TYR	0	0.016	0.002	21.371	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	117	GLU	-1	-0.903	-0.944	23.025	-12.241	-12.241	0.000	0.000	0.000	0.000
100	A	118	ASN	0	-0.051	-0.063	18.669	-1.139	-1.139	0.000	0.000	0.000	0.000
101	A	119	ILE	0	-0.015	0.028	17.618	-0.925	-0.925	0.000	0.000	0.000	0.000
102	A	120	ILE	0	-0.038	-0.020	15.628	0.694	0.694	0.000	0.000	0.000	0.000
103	A	121	HIS	0	-0.013	-0.014	19.542	-0.267	-0.267	0.000	0.000	0.000	0.000
104	A	122	ILE	0	-0.055	-0.033	20.086	0.183	0.183	0.000	0.000	0.000	0.000
105	A	123	ASP	-1	-0.794	-0.903	23.287	-11.011	-11.011	0.000	0.000	0.000	0.000
106	A	124	ASN	0	-0.032	-0.027	26.607	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.825	-0.905	30.212	-9.278	-9.278	0.000	0.000	0.000	0.000
108	A	126	ASN	0	0.001	-0.024	30.116	0.512	0.512	0.000	0.000	0.000	0.000
109	A	127	ILE	0	0.010	0.034	34.072	0.221	0.221	0.000	0.000	0.000	0.000
110	A	128	ASP	-1	-0.827	-0.918	36.583	-7.806	-7.806	0.000	0.000	0.000	0.000
111	A	129	ALA	0	-0.019	-0.006	35.703	0.219	0.219	0.000	0.000	0.000	0.000
112	A	130	ALA	0	-0.006	-0.006	37.768	0.192	0.192	0.000	0.000	0.000	0.000
113	A	131	TYR	0	-0.077	-0.033	39.907	0.243	0.243	0.000	0.000	0.000	0.000
114	A	132	GLN	0	-0.030	-0.043	40.756	0.425	0.425	0.000	0.000	0.000	0.000
115	A	133	LEU	0	-0.019	0.004	40.947	0.183	0.183	0.000	0.000	0.000	0.000
116	A	134	THR	0	-0.007	-0.019	43.328	0.200	0.200	0.000	0.000	0.000	0.000
117	A	135	GLN	0	0.015	0.021	45.709	0.293	0.293	0.000	0.000	0.000	0.000
118	A	136	TYR	0	-0.110	-0.084	45.852	0.184	0.184	0.000	0.000	0.000	0.000
119	A	137	LEU	0	0.020	-0.001	46.294	0.171	0.171	0.000	0.000	0.000	0.000
120	A	138	TYR	0	0.031	0.015	49.369	0.204	0.204	0.000	0.000	0.000	0.000
121	A	139	HIS	0	-0.017	0.001	51.041	0.211	0.211	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.063	-0.038	50.197	0.155	0.155	0.000	0.000	0.000	0.000
123	A	141	GLY	0	-0.033	-0.020	53.773	0.128	0.128	0.000	0.000	0.000	0.000
124	A	142	HIS	0	0.043	0.051	51.545	0.139	0.139	0.000	0.000	0.000	0.000
125	A	143	ARG	1	0.855	0.905	53.897	5.699	5.699	0.000	0.000	0.000	0.000
126	A	144	HIS	0	0.014	0.017	54.104	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	145	ILE	0	0.015	0.006	47.743	0.007	0.007	0.000	0.000	0.000	0.000
128	A	146	LEU	0	0.034	0.035	47.595	0.002	0.002	0.000	0.000	0.000	0.000
129	A	147	PHE	0	0.007	0.002	38.981	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	148	LEU	0	-0.009	-0.012	43.084	0.010	0.010	0.000	0.000	0.000	0.000
131	A	149	GLN	0	0.035	-0.018	38.216	-0.298	-0.298	0.000	0.000	0.000	0.000
132	A	150	GLU	-1	-0.842	-0.878	33.199	-8.903	-8.903	0.000	0.000	0.000	0.000
133	A	151	SER	0	0.036	0.012	36.592	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	152	GLY	0	-0.015	-0.010	33.144	-0.229	-0.229	0.000	0.000	0.000	0.000
135	A	153	HIS	0	0.024	0.005	31.997	0.159	0.159	0.000	0.000	0.000	0.000
136	A	154	TYR	0	0.001	-0.015	26.714	-0.142	-0.142	0.000	0.000	0.000	0.000
137	A	155	ALA	0	0.062	0.024	28.572	0.267	0.267	0.000	0.000	0.000	0.000
138	A	156	VAL	0	0.023	0.021	29.396	0.205	0.205	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.027	-0.030	31.166	0.135	0.135	0.000	0.000	0.000	0.000
140	A	158	GLU	-1	-0.902	-0.951	33.780	-8.198	-8.198	0.000	0.000	0.000	0.000
141	A	159	ASP	-1	-0.842	-0.909	31.765	-9.557	-9.557	0.000	0.000	0.000	0.000
142	A	160	ARG	1	0.827	0.900	31.799	9.460	9.460	0.000	0.000	0.000	0.000
143	A	161	SER	0	0.045	0.026	37.288	0.305	0.305	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.016	-0.010	38.097	0.240	0.240	0.000	0.000	0.000	0.000
145	A	163	GLY	0	0.052	0.026	39.212	0.169	0.169	0.000	0.000	0.000	0.000
146	A	164	PHE	0	-0.043	-0.025	40.771	0.182	0.182	0.000	0.000	0.000	0.000
147	A	165	LYS	1	0.812	0.836	41.751	7.602	7.602	0.000	0.000	0.000	0.000
148	A	166	GLN	0	0.008	0.006	40.824	0.085	0.085	0.000	0.000	0.000	0.000
149	A	167	TYR	0	0.059	0.031	45.045	0.162	0.162	0.000	0.000	0.000	0.000
150	A	168	CYS	0	-0.070	-0.037	46.894	0.185	0.185	0.000	0.000	0.000	0.000
151	A	169	ASP	-1	-0.870	-0.929	48.085	-6.259	-6.259	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.867	-0.896	47.579	-6.616	-6.616	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.096	-0.046	50.722	0.144	0.144	0.000	0.000	0.000	0.000
154	A	172	LYS	1	0.722	0.853	52.167	6.290	6.290	0.000	0.000	0.000	0.000
155	A	173	ILE	0	-0.049	-0.009	50.960	0.142	0.142	0.000	0.000	0.000	0.000
156	A	174	SER	0	-0.005	-0.010	52.721	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	175	ASN	0	0.002	-0.010	47.832	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.904	-0.945	48.031	-6.176	-6.176	0.000	0.000	0.000	0.000
159	A	177	CYM	-1	-0.803	-0.830	43.119	-7.455	-7.455	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.004	0.006	45.059	0.037	0.037	0.000	0.000	0.000	0.000
161	A	179	VAL	0	-0.008	0.006	39.543	-0.124	-0.124	0.000	0.000	0.000	0.000
162	A	180	ILE	0	0.001	0.005	41.148	0.152	0.152	0.000	0.000	0.000	0.000
163	A	181	LYS	1	0.850	0.916	37.929	7.663	7.663	0.000	0.000	0.000	0.000
164	A	182	SER	0	-0.030	-0.050	39.750	-0.145	-0.145	0.000	0.000	0.000	0.000
165	A	183	MET	0	0.033	0.020	41.848	0.033	0.033	0.000	0.000	0.000	0.000
166	A	184	ASN	0	-0.018	-0.009	44.055	0.074	0.074	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.805	-0.878	44.526	-6.818	-6.818	0.000	0.000	0.000	0.000
168	A	186	LEU	0	-0.025	-0.010	43.356	0.081	0.081	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.864	0.897	46.513	6.360	6.360	0.000	0.000	0.000	0.000
170	A	188	ASP	-1	-0.938	-0.954	49.759	-5.956	-5.956	0.000	0.000	0.000	0.000
171	A	189	PHE	0	-0.054	-0.031	48.368	0.098	0.098	0.000	0.000	0.000	0.000
172	A	190	ILE	0	-0.098	-0.039	50.540	0.059	0.059	0.000	0.000	0.000	0.000
173	A	199	HIS	0	-0.032	-0.017	58.443	0.108	0.108	0.000	0.000	0.000	0.000
174	A	200	MET	0	-0.041	-0.014	55.696	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	201	PRO	0	0.013	0.007	51.816	0.046	0.046	0.000	0.000	0.000	0.000
176	A	202	SER	0	-0.010	-0.035	54.159	0.037	0.037	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.028	-0.026	48.284	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	204	ILE	0	0.007	0.004	45.985	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	205	ILE	0	-0.006	-0.001	41.808	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	206	THR	0	0.006	0.008	40.457	0.059	0.059	0.000	0.000	0.000	0.000
181	A	207	SER	0	0.001	-0.041	36.304	0.000	0.000	0.000	0.000	0.000	0.000
182	A	208	ASP	-1	-0.772	-0.902	33.368	-9.307	-9.307	0.000	0.000	0.000	0.000
183	A	209	VAL	0	0.000	0.004	34.229	0.271	0.271	0.000	0.000	0.000	0.000
184	A	210	MET	0	-0.019	0.004	33.053	0.255	0.255	0.000	0.000	0.000	0.000
185	A	211	LEU	0	0.003	0.007	36.752	0.194	0.194	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.028	-0.028	39.150	0.228	0.228	0.000	0.000	0.000	0.000
187	A	213	MET	0	-0.003	-0.002	38.882	0.127	0.127	0.000	0.000	0.000	0.000
188	A	214	GLN	0	-0.022	-0.012	39.602	0.192	0.192	0.000	0.000	0.000	0.000
189	A	215	LEU	0	0.063	0.031	42.968	0.160	0.160	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.020	-0.009	43.945	0.174	0.174	0.000	0.000	0.000	0.000
191	A	217	ASN	0	-0.077	-0.034	45.435	0.166	0.166	0.000	0.000	0.000	0.000
192	A	218	VAL	0	0.049	0.019	47.005	0.139	0.139	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.022	0.010	48.796	0.144	0.144	0.000	0.000	0.000	0.000
194	A	220	TYR	0	-0.035	-0.004	50.425	0.159	0.159	0.000	0.000	0.000	0.000
195	A	221	GLU	-1	-0.867	-0.898	50.914	-5.911	-5.911	0.000	0.000	0.000	0.000
196	A	222	TYR	0	-0.091	-0.057	52.383	0.139	0.139	0.000	0.000	0.000	0.000
197	A	223	GLN	0	-0.095	-0.052	55.290	0.152	0.152	0.000	0.000	0.000	0.000
198	A	224	LEU	0	0.007	0.021	54.044	0.083	0.083	0.000	0.000	0.000	0.000
199	A	225	ARG	1	0.826	0.901	53.877	5.474	5.474	0.000	0.000	0.000	0.000
200	A	226	ILE	0	-0.020	0.020	49.112	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	227	PRO	0	-0.056	-0.043	52.484	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	228	GLU	-1	-0.916	-0.967	53.807	-5.527	-5.527	0.000	0.000	0.000	0.000
203	A	229	ASP	-1	-0.850	-0.913	56.562	-5.281	-5.281	0.000	0.000	0.000	0.000
204	A	230	ILE	0	-0.028	-0.015	51.883	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	231	GLN	0	0.042	0.023	50.607	-0.154	-0.154	0.000	0.000	0.000	0.000
206	A	232	THR	0	0.010	-0.025	45.983	0.026	0.026	0.000	0.000	0.000	0.000
207	A	233	ALA	0	0.009	0.031	43.843	0.014	0.014	0.000	0.000	0.000	0.000
208	A	234	THR	0	0.010	0.022	38.855	-0.050	-0.050	0.000	0.000	0.000	0.000
209	A	235	PHE	0	0.011	-0.002	35.395	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	236	ASN	0	-0.013	-0.012	31.352	-0.184	-0.184	0.000	0.000	0.000	0.000
211	A	237	THR	0	0.015	-0.005	34.493	0.034	0.034	0.000	0.000	0.000	0.000
212	A	238	SER	0	0.047	0.014	33.701	-0.236	-0.236	0.000	0.000	0.000	0.000
213	A	239	PHE	0	0.023	0.014	35.138	0.229	0.229	0.000	0.000	0.000	0.000
214	A	240	LEU	0	0.050	0.009	34.948	0.232	0.232	0.000	0.000	0.000	0.000
215	A	241	THR	0	0.065	0.048	37.610	0.095	0.095	0.000	0.000	0.000	0.000
216	A	242	GLU	-1	-0.855	-0.903	39.042	-7.286	-7.286	0.000	0.000	0.000	0.000
217	A	243	ASN	0	-0.124	-0.067	40.096	0.322	0.322	0.000	0.000	0.000	0.000
218	A	244	ALA	0	0.009	0.032	42.371	0.053	0.053	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.079	-0.019	43.765	0.146	0.146	0.000	0.000	0.000	0.000
220	A	246	PRO	0	0.023	0.006	47.379	0.023	0.023	0.000	0.000	0.000	0.000
221	A	247	SER	0	0.062	0.008	44.902	-0.074	-0.074	0.000	0.000	0.000	0.000
222	A	248	GLN	0	0.023	0.019	42.245	0.064	0.064	0.000	0.000	0.000	0.000
223	A	249	THR	0	-0.012	-0.013	42.736	-0.160	-0.160	0.000	0.000	0.000	0.000
224	A	250	SER	0	-0.009	-0.011	38.806	-0.113	-0.113	0.000	0.000	0.000	0.000
225	A	251	VAL	0	0.020	0.031	36.069	0.029	0.029	0.000	0.000	0.000	0.000
226	A	252	ASN	0	0.008	-0.004	33.654	-0.343	-0.343	0.000	0.000	0.000	0.000
227	A	253	ILE	0	-0.002	-0.019	30.400	0.048	0.048	0.000	0.000	0.000	0.000
228	A	254	ASN	0	-0.037	-0.009	29.734	-0.255	-0.255	0.000	0.000	0.000	0.000
229	A	255	PRO	0	0.101	0.029	26.916	-0.394	-0.394	0.000	0.000	0.000	0.000
230	A	256	ASP	-1	-0.844	-0.913	24.903	-11.353	-11.353	0.000	0.000	0.000	0.000
231	A	257	VAL	0	0.023	0.003	23.815	-0.663	-0.663	0.000	0.000	0.000	0.000
232	A	258	LEU	0	-0.007	0.029	23.618	-0.663	-0.663	0.000	0.000	0.000	0.000
233	A	259	GLY	0	0.032	0.009	20.784	-0.675	-0.675	0.000	0.000	0.000	0.000
234	A	260	PHE	0	0.018	0.011	19.236	-1.035	-1.035	0.000	0.000	0.000	0.000
235	A	261	THR	0	-0.044	-0.034	19.093	-0.810	-0.810	0.000	0.000	0.000	0.000
236	A	262	ALA	0	0.004	0.027	18.340	-0.804	-0.804	0.000	0.000	0.000	0.000
237	A	263	GLY	0	0.016	0.005	15.143	-1.147	-1.147	0.000	0.000	0.000	0.000
238	A	264	ASN	0	-0.053	-0.050	14.095	-1.974	-1.974	0.000	0.000	0.000	0.000
239	A	265	THR	0	-0.010	-0.009	15.124	-0.469	-0.469	0.000	0.000	0.000	0.000
240	A	266	ILE	0	0.024	0.023	10.705	-0.943	-0.943	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.005	0.000	9.586	-2.219	-2.219	0.000	0.000	0.000	0.000
242	A	268	ASP	-1	-0.875	-0.928	10.641	-21.208	-21.208	0.000	0.000	0.000	0.000
243	A	269	VAL	0	-0.078	-0.026	10.605	-0.703	-0.703	0.000	0.000	0.000	0.000
244	A	270	LEU	0	-0.014	0.000	6.593	-2.135	-2.135	0.000	0.000	0.000	0.000
245	A	271	ARG	1	0.855	0.942	6.716	21.553	21.553	0.000	0.000	0.000	0.000
246	A	272	ASN	0	0.006	-0.003	8.501	1.773	1.773	0.000	0.000	0.000	0.000
247	A	273	GLU	-1	-0.923	-0.944	9.365	-26.273	-26.273	0.000	0.000	0.000	0.000
248	A	274	THR	0	-0.050	-0.031	10.853	2.431	2.431	0.000	0.000	0.000	0.000
249	A	275	ILE	0	-0.015	-0.012	13.546	0.378	0.378	0.000	0.000	0.000	0.000
250	A	276	SER	0	0.050	0.031	16.617	0.110	0.110	0.000	0.000	0.000	0.000
251	A	277	PHE	0	0.042	0.000	13.943	0.797	0.797	0.000	0.000	0.000	0.000
252	A	278	ARG	1	0.821	0.909	19.748	14.854	14.854	0.000	0.000	0.000	0.000
253	A	279	GLU	-1	-0.822	-0.882	21.474	-12.124	-12.124	0.000	0.000	0.000	0.000
254	A	280	LYS	1	0.803	0.887	19.738	15.585	15.585	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.067	0.032	25.316	-0.055	-0.055	0.000	0.000	0.000	0.000
256	A	282	ILE	0	-0.053	-0.024	25.415	0.036	0.036	0.000	0.000	0.000	0.000
257	A	283	SER	0	0.001	-0.001	29.026	0.193	0.193	0.000	0.000	0.000	0.000
258	A	284	THR	0	0.017	0.008	32.263	-0.086	-0.086	0.000	0.000	0.000	0.000
259	A	285	GLN	0	0.017	0.017	34.150	0.125	0.125	0.000	0.000	0.000	0.000
260	A	286	ILE	0	0.014	0.022	38.086	-0.097	-0.097	0.000	0.000	0.000	0.000
261	A	287	VAL	0	-0.029	-0.010	38.689	0.088	0.088	0.000	0.000	0.000	0.000
262	A	288	GLU	-1	-0.846	-0.894	41.747	-6.562	-6.562	0.000	0.000	0.000	0.000
263	A	289	ARG	1	0.746	0.824	41.597	7.223	7.223	0.000	0.000	0.000	0.000
264	A	290	VAL	0	0.024	0.001	46.720	0.099	0.099	0.000	0.000	0.000	0.000
265	A	291	SER	0	-0.031	-0.006	46.701	0.087	0.087	0.000	0.000	0.000	0.000
266	A	292	THR	0	0.047	0.040	47.563	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	293	THR	0	-0.010	-0.018	50.254	0.018	0.018	0.000	0.000	0.000	0.000
268	A	294	LYS	1	0.876	0.965	53.380	5.699	5.699	0.000	0.000	0.000	0.000
269	A	295	ILE	0	-0.017	0.013	55.862	0.095	0.095	0.000	0.000	0.000	0.000

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