FMO DATABASE

FMODB ID: JLYG9

Calculation Name: 3K3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K3P

Chain ID: A

ChEMBL ID:

UniProt ID: P95803

Base Structure: X-ray

Registration Date: 2023-06-22

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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4910439.691527
FMO2-HF: Nuclear repulsion	4782040.648499
FMO2-HF: Total energy	-128399.043028
FMO2-MP2: Total energy	-128768.773422

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-283.344	-276.9	2.828	-4.663	-4.607	-0.053

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.919

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	5	THR	0	-0.014	0.006	3.860	1.547	3.204	-0.020	-0.812	-0.825	-0.001
4	A	6	LEU	0	0.020	0.026	6.914	1.495	1.495	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.012	-0.008	9.043	0.721	0.721	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.012	0.010	12.625	0.507	0.507	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.041	-0.012	14.559	0.547	0.547	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.045	0.016	18.302	0.349	0.349	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.027	0.007	20.713	0.139	0.139	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.023	0.008	24.382	0.130	0.130	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.877	0.917	26.549	9.280	9.280	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.006	-0.001	29.203	0.363	0.363	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.024	-0.012	31.397	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.793	-0.865	28.927	-8.735	-8.735	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.907	0.948	27.206	8.586	8.586	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.952	-0.982	26.613	-9.492	-9.492	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.018	-0.005	26.112	-0.223	-0.223	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.038	-0.009	22.572	-0.360	-0.360	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.047	0.011	22.016	-0.498	-0.498	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.037	-0.008	21.655	-0.365	-0.365	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.026	0.009	20.781	-0.252	-0.252	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.001	0.012	17.806	-0.621	-0.621	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.812	-0.915	16.820	-12.591	-12.591	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.051	-0.024	17.674	-0.629	-0.629	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.018	0.004	13.525	-0.496	-0.496	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.057	-0.020	12.867	-1.019	-1.019	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.855	0.929	12.905	12.156	12.156	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.016	0.010	14.447	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.032	-0.009	7.964	-0.446	-0.446	0.000	0.000	0.000	0.000
30	A	32	ASN	0	0.023	0.014	7.965	-0.178	-0.178	0.000	0.000	0.000	0.000
31	A	33	TYR	0	-0.006	-0.020	6.021	-2.041	-2.041	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.960	-0.950	4.628	-31.491	-31.364	-0.001	-0.010	-0.116	0.000
33	A	35	ASN	0	-0.090	-0.058	2.937	-13.885	-12.030	0.136	-0.770	-1.221	-0.006
34	A	36	PHE	0	0.008	-0.004	2.282	-11.759	-9.227	2.712	-3.085	-2.158	-0.046
35	A	37	LEU	0	-0.011	0.013	3.661	2.267	2.540	0.001	0.014	-0.287	0.000
36	A	38	VAL	0	0.017	0.008	5.744	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.803	0.879	9.074	24.634	24.634	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.027	0.018	12.135	0.408	0.408	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.027	-0.025	14.689	0.596	0.596	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.010	0.016	18.699	0.243	0.243	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.005	0.007	21.978	0.143	0.143	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.025	0.002	24.544	0.253	0.253	0.000	0.000	0.000	0.000
43	A	45	GLN	0	0.011	-0.009	27.863	0.168	0.168	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.061	-0.036	30.945	0.213	0.213	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.003	-0.007	28.848	0.106	0.106	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.994	-0.977	28.130	-9.784	-9.784	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.088	0.043	21.349	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.049	-0.042	23.253	0.213	0.213	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.925	0.971	14.801	16.936	16.936	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.014	0.015	18.071	0.575	0.575	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.020	-0.042	16.441	-0.523	-0.523	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.848	-0.913	11.621	-20.475	-20.475	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.014	-0.007	10.991	0.841	0.841	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.890	-0.957	7.560	-24.382	-24.382	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.049	-0.023	7.621	-1.118	-1.118	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.010	0.008	10.055	0.256	0.256	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.023	0.042	12.535	0.722	0.722	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.040	-0.052	15.689	0.270	0.270	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.849	-0.937	19.093	-11.747	-11.747	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.094	-0.043	22.242	0.429	0.429	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.925	-0.958	17.763	-13.982	-13.982	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.916	0.962	20.398	10.080	10.080	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.020	0.015	17.126	-0.312	-0.312	0.000	0.000	0.000	0.000
64	A	66	MET	0	-0.074	-0.010	21.161	0.535	0.535	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.092	0.041	23.864	0.040	0.040	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.061	-0.015	27.017	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.946	-0.943	29.993	-8.397	-8.397	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.075	-0.062	27.641	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.004	0.004	27.436	-0.302	-0.302	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.033	0.024	26.000	0.334	0.334	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.001	-0.005	27.099	-0.247	-0.247	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.055	-0.036	27.638	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.020	-0.033	22.233	0.109	0.109	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.927	0.979	23.631	9.365	9.365	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.013	0.006	20.115	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.921	0.947	24.180	11.447	11.447	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.043	0.021	22.974	-0.465	-0.465	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.036	0.011	21.968	-0.169	-0.169	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.951	-0.974	19.913	-13.761	-13.761	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.062	-0.034	17.307	-0.443	-0.443	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.038	-0.016	15.677	-1.150	-1.150	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.819	-0.904	9.689	-25.075	-25.075	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.987	-0.997	12.820	-21.054	-21.054	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.972	-0.995	9.084	-31.998	-31.998	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.038	0.013	9.432	-1.650	-1.650	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.004	-0.001	10.061	1.681	1.681	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.048	-0.032	11.641	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.087	0.026	13.032	0.246	0.246	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.015	-0.014	15.078	0.206	0.206	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.024	0.022	17.196	0.377	0.377	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.040	-0.005	19.856	0.421	0.421	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.039	0.016	22.748	-0.185	-0.185	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.089	0.063	26.469	0.218	0.218	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.015	-0.033	28.948	-0.292	-0.292	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.084	-0.054	28.876	0.047	0.047	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.026	-0.001	25.169	-0.314	-0.314	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.793	-0.905	25.013	-10.591	-10.591	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.852	-0.925	27.493	-9.500	-9.500	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.045	0.008	27.381	0.214	0.214	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.039	-0.021	27.875	-0.251	-0.251	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.019	0.003	21.963	-0.192	-0.192	0.000	0.000	0.000	0.000
102	A	104	GLN	0	0.039	0.034	22.830	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.035	0.012	23.818	-0.285	-0.285	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.051	-0.025	21.677	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.012	-0.004	18.687	-0.203	-0.203	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.837	-0.890	20.961	-12.655	-12.655	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.071	-0.028	23.124	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.072	-0.043	19.910	0.064	0.064	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.902	0.972	19.666	13.942	13.942	0.000	0.000	0.000	0.000
110	A	112	MET	0	-0.008	0.000	14.699	-0.511	-0.511	0.000	0.000	0.000	0.000
111	A	113	PRO	0	0.004	0.014	13.328	0.971	0.971	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.097	-0.077	15.376	-0.194	-0.194	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.008	-0.004	14.127	0.269	0.269	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.019	-0.012	16.817	0.559	0.559	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.011	0.012	20.367	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.040	0.020	23.631	0.210	0.210	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.024	0.016	25.160	0.295	0.295	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.006	0.001	27.981	0.258	0.258	0.000	0.000	0.000	0.000
119	A	121	SER	0	0.022	0.000	27.502	0.197	0.197	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.025	0.015	26.258	0.087	0.087	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.032	-0.010	28.785	0.288	0.288	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.042	-0.028	32.172	0.287	0.287	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.010	0.008	30.352	0.216	0.216	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.028	0.013	30.322	0.174	0.174	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.773	-0.809	33.113	-7.353	-7.353	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.903	0.927	36.777	7.666	7.666	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.033	-0.027	38.540	0.107	0.107	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.038	-0.040	37.908	0.116	0.116	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.038	0.004	35.598	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	132	ASN	0	0.007	0.003	37.812	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.013	-0.009	41.094	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.023	-0.009	37.117	0.086	0.086	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.009	-0.001	35.960	0.040	0.040	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.834	-0.898	40.088	-6.691	-6.691	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.091	-0.031	43.036	0.149	0.149	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.029	-0.020	39.713	0.061	0.061	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.071	-0.044	38.001	-0.130	-0.130	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.034	-0.025	41.452	0.109	0.109	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.012	0.012	36.880	0.071	0.071	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.035	-0.005	41.108	0.077	0.077	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.045	0.041	39.334	-0.258	-0.258	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.033	0.016	41.601	0.176	0.176	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.000	0.008	43.795	0.005	0.005	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.075	-0.069	44.985	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.005	0.004	47.149	0.100	0.100	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.005	0.013	46.358	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.015	0.005	47.779	0.160	0.160	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.041	-0.021	46.878	-0.163	-0.163	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.909	-0.981	49.652	-5.830	-5.830	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.047	-0.021	51.701	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.837	-0.910	51.681	-5.825	-5.825	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.015	-0.014	55.498	0.029	0.029	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.051	0.017	55.990	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.962	-0.984	58.117	-4.810	-4.810	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.017	-0.014	59.239	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.856	0.941	51.538	5.856	5.856	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.050	-0.029	55.575	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.011	0.005	57.346	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.784	-0.877	53.100	-5.786	-5.786	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.025	-0.027	51.983	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.834	-0.917	54.396	-5.133	-5.133	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-1.002	-0.981	57.231	-5.184	-5.184	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.830	0.892	51.729	5.833	5.833	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.067	-0.014	49.366	-0.089	-0.089	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.022	-0.006	52.452	0.135	0.135	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.077	-0.011	52.469	-0.111	-0.111	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.044	0.009	50.046	0.039	0.039	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.007	-0.001	49.030	-0.069	-0.069	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.004	-0.019	44.830	0.040	0.040	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.016	-0.010	46.517	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.927	0.962	40.407	7.041	7.041	0.000	0.000	0.000	0.000
172	A	174	PRO	0	-0.006	0.004	42.029	0.072	0.072	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.027	-0.015	40.588	-0.116	-0.116	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.034	0.019	35.759	-0.375	-0.375	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.050	-0.023	37.839	0.157	0.157	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.043	-0.031	38.172	-0.087	-0.087	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.041	-0.021	35.005	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.003	-0.037	33.370	0.215	0.215	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.047	-0.009	36.318	0.135	0.135	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.003	0.003	38.874	0.151	0.151	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.013	0.006	39.268	0.027	0.027	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.051	-0.034	43.747	0.109	0.109	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.891	0.967	47.415	5.909	5.909	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.051	-0.025	49.070	0.094	0.094	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.830	-0.930	52.471	-5.710	-5.710	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.014	0.008	55.025	0.102	0.102	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.968	0.958	56.701	4.894	4.894	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.113	-0.068	58.021	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.766	-0.875	54.197	-5.450	-5.450	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.005	0.010	52.551	-0.094	-0.094	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.909	0.949	53.692	4.964	4.964	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.042	-0.026	55.041	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.038	0.021	49.899	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	196	ILE	0	-0.004	-0.003	50.059	-0.110	-0.110	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.027	-0.002	51.077	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.034	-0.017	47.938	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.039	0.012	46.521	-0.090	-0.090	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.060	0.014	46.823	-0.104	-0.104	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.841	0.933	48.971	5.774	5.774	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.059	-0.020	42.661	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.802	-0.913	42.060	-7.269	-7.269	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.007	0.011	44.894	0.115	0.115	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.775	0.870	40.447	7.387	7.387	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.021	0.006	44.415	-0.118	-0.118	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.033	0.029	41.538	0.073	0.073	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.048	-0.031	45.254	0.042	0.042	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.825	-0.905	41.845	-7.192	-7.192	0.000	0.000	0.000	0.000
208	A	210	GLN	0	0.034	0.010	46.108	0.149	0.149	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.022	-0.012	45.805	-0.147	-0.147	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.036	-0.023	43.918	0.136	0.136	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.938	-0.952	44.609	-6.449	-6.449	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.034	-0.032	43.665	0.113	0.113	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.786	0.871	40.465	7.076	7.076	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.871	-0.933	36.751	-7.702	-7.702	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.042	-0.026	35.287	-0.110	-0.110	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.875	-0.942	30.638	-9.109	-9.109	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.029	-0.026	29.461	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.037	0.024	25.695	-0.085	-0.085	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.022	-0.024	25.247	0.171	0.171	0.000	0.000	0.000	0.000
220	A	222	LEU	0	0.024	0.031	18.123	-0.247	-0.247	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.050	0.027	20.609	0.276	0.276	0.000	0.000	0.000	0.000
222	A	224	ASN	0	0.026	0.009	18.824	0.604	0.604	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.034	-0.011	22.538	0.674	0.674	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.926	-0.980	22.990	-11.542	-11.542	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.021	0.000	23.749	-0.282	-0.282	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.906	0.971	23.202	12.115	12.115	0.000	0.000	0.000	0.000
227	A	229	THR	0	0.032	0.010	25.679	-0.064	-0.064	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.037	0.023	25.313	-0.051	-0.051	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.068	-0.063	27.839	0.329	0.329	0.000	0.000	0.000	0.000
230	A	232	PRO	0	0.013	0.002	30.178	-0.224	-0.224	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.049	0.024	31.497	0.034	0.034	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.861	-0.904	32.446	-7.400	-7.400	0.000	0.000	0.000	0.000
233	A	235	ILE	0	0.032	0.039	32.161	-0.168	-0.168	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.035	-0.035	35.591	0.282	0.282	0.000	0.000	0.000	0.000
235	A	254	THR	0	-0.037	-0.033	35.054	-0.124	-0.124	0.000	0.000	0.000	0.000
236	A	255	MET	0	0.012	0.029	28.921	-0.068	-0.068	0.000	0.000	0.000	0.000
237	A	256	ALA	0	-0.026	0.002	33.617	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	257	ILE	0	-0.010	0.021	28.083	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	258	PRO	0	-0.021	-0.027	31.750	-0.107	-0.107	0.000	0.000	0.000	0.000
240	A	259	ALA	0	0.001	-0.006	32.969	0.180	0.180	0.000	0.000	0.000	0.000
241	A	260	GLU	-1	-0.961	-0.977	36.069	-7.101	-7.101	0.000	0.000	0.000	0.000
242	A	261	ILE	0	-0.034	-0.028	36.757	0.179	0.179	0.000	0.000	0.000	0.000
243	A	262	ASP	-1	-0.857	-0.944	40.513	-6.850	-6.850	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.023	0.003	39.794	-0.140	-0.140	0.000	0.000	0.000	0.000
245	A	264	VAL	0	0.001	0.011	39.934	-0.157	-0.157	0.000	0.000	0.000	0.000
246	A	265	ILE	0	0.023	0.002	39.547	-0.059	-0.059	0.000	0.000	0.000	0.000
247	A	266	VAL	0	-0.015	-0.002	34.972	-0.187	-0.187	0.000	0.000	0.000	0.000
248	A	267	GLU	-1	-0.951	-0.983	36.058	-7.849	-7.849	0.000	0.000	0.000	0.000
249	A	268	LYS	1	0.968	0.976	37.029	6.813	6.813	0.000	0.000	0.000	0.000
250	A	269	MET	0	-0.018	0.006	35.345	-0.124	-0.124	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.887	0.958	29.453	9.398	9.398	0.000	0.000	0.000	0.000
252	A	271	ASP	-1	-0.917	-0.964	32.929	-8.469	-8.469	0.000	0.000	0.000	0.000
253	A	272	TYR	0	-0.007	-0.006	35.001	0.003	0.003	0.000	0.000	0.000	0.000
254	A	273	ALA	0	0.048	0.025	30.816	-0.060	-0.060	0.000	0.000	0.000	0.000
255	A	274	ALA	0	0.002	-0.003	30.300	-0.224	-0.224	0.000	0.000	0.000	0.000
256	A	275	THR	0	-0.064	-0.045	31.340	-0.141	-0.141	0.000	0.000	0.000	0.000
257	A	276	ALA	0	0.009	0.008	33.106	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	277	PHE	0	0.017	0.001	23.986	0.069	0.069	0.000	0.000	0.000	0.000
259	A	278	ARG	1	0.955	0.961	29.733	9.319	9.319	0.000	0.000	0.000	0.000
260	A	279	THR	0	-0.062	-0.022	31.191	0.075	0.075	0.000	0.000	0.000	0.000
261	A	280	LEU	0	-0.022	-0.012	31.264	0.111	0.111	0.000	0.000	0.000	0.000
262	A	281	GLY	0	-0.020	-0.003	29.759	-0.102	-0.102	0.000	0.000	0.000	0.000
263	A	282	CYS	0	-0.074	-0.026	26.497	-0.201	-0.201	0.000	0.000	0.000	0.000
264	A	283	CYS	0	-0.036	-0.012	22.079	0.004	0.004	0.000	0.000	0.000	0.000
265	A	284	GLY	0	0.033	0.016	19.747	0.018	0.018	0.000	0.000	0.000	0.000
266	A	285	LEU	0	0.027	0.014	19.451	-0.188	-0.188	0.000	0.000	0.000	0.000
267	A	286	SER	0	-0.017	-0.023	22.235	0.419	0.419	0.000	0.000	0.000	0.000
268	A	287	ARG	1	0.795	0.862	25.534	9.405	9.405	0.000	0.000	0.000	0.000
269	A	288	CYS	0	-0.068	0.002	27.761	0.154	0.154	0.000	0.000	0.000	0.000
270	A	289	ASP	-1	-0.727	-0.803	31.404	-9.130	-9.130	0.000	0.000	0.000	0.000
271	A	290	PHE	0	0.019	-0.023	33.822	0.178	0.178	0.000	0.000	0.000	0.000
272	A	291	PHE	0	0.037	0.022	37.200	0.022	0.022	0.000	0.000	0.000	0.000
273	A	292	LEU	0	-0.030	-0.020	40.592	0.018	0.018	0.000	0.000	0.000	0.000
274	A	293	THR	0	0.036	0.006	42.560	0.024	0.024	0.000	0.000	0.000	0.000
275	A	294	GLU	-1	-0.904	-0.956	46.306	-5.964	-5.964	0.000	0.000	0.000	0.000
276	A	295	ASP	-1	-0.994	-0.988	48.860	-5.803	-5.803	0.000	0.000	0.000	0.000
277	A	296	GLY	0	-0.035	-0.020	46.007	0.012	0.012	0.000	0.000	0.000	0.000
278	A	297	LYS	1	0.863	0.940	46.007	5.910	5.910	0.000	0.000	0.000	0.000
279	A	298	VAL	0	0.022	0.010	39.599	-0.034	-0.034	0.000	0.000	0.000	0.000
280	A	299	TYR	0	-0.054	-0.027	41.672	0.142	0.142	0.000	0.000	0.000	0.000
281	A	300	LEU	0	0.017	-0.010	34.824	-0.135	-0.135	0.000	0.000	0.000	0.000
282	A	301	ASN	0	-0.045	-0.022	37.106	0.247	0.247	0.000	0.000	0.000	0.000
283	A	302	GLU	-1	-0.901	-0.980	33.806	-8.196	-8.196	0.000	0.000	0.000	0.000
284	A	303	LEU	0	-0.043	-0.019	29.858	-0.146	-0.146	0.000	0.000	0.000	0.000
285	A	304	ASN	0	0.036	0.026	28.136	-0.282	-0.282	0.000	0.000	0.000	0.000
286	A	305	THR	0	0.054	0.009	25.608	-0.222	-0.222	0.000	0.000	0.000	0.000
287	A	306	MET	0	-0.046	-0.005	19.333	-0.682	-0.682	0.000	0.000	0.000	0.000
288	A	307	PRO	0	0.011	0.029	22.868	0.282	0.282	0.000	0.000	0.000	0.000
289	A	308	GLY	0	-0.019	-0.021	23.138	-0.374	-0.374	0.000	0.000	0.000	0.000
290	A	309	PHE	0	0.015	-0.016	17.938	-0.165	-0.165	0.000	0.000	0.000	0.000
291	A	310	THR	0	0.027	0.015	21.277	-0.201	-0.201	0.000	0.000	0.000	0.000
292	A	311	GLN	0	-0.003	-0.025	23.192	-0.287	-0.287	0.000	0.000	0.000	0.000
293	A	312	TRP	0	0.003	0.001	24.757	-0.074	-0.074	0.000	0.000	0.000	0.000
294	A	313	SER	0	0.006	0.015	24.395	0.276	0.276	0.000	0.000	0.000	0.000
295	A	314	MET	0	0.077	0.019	25.174	-0.363	-0.363	0.000	0.000	0.000	0.000
296	A	315	TYR	0	-0.037	-0.014	20.044	-0.187	-0.187	0.000	0.000	0.000	0.000
297	A	316	PRO	0	0.014	-0.006	19.914	-0.138	-0.138	0.000	0.000	0.000	0.000
298	A	317	LEU	0	0.026	0.023	21.607	-0.144	-0.144	0.000	0.000	0.000	0.000
299	A	318	LEU	0	-0.012	0.001	24.462	0.132	0.132	0.000	0.000	0.000	0.000
300	A	319	TRP	0	0.000	-0.013	20.944	0.162	0.162	0.000	0.000	0.000	0.000
301	A	320	GLU	-1	-0.875	-0.934	20.320	-13.490	-13.490	0.000	0.000	0.000	0.000
302	A	321	ASN	0	-0.034	-0.011	22.767	0.207	0.207	0.000	0.000	0.000	0.000
303	A	322	MET	0	-0.113	-0.030	24.204	0.440	0.440	0.000	0.000	0.000	0.000
304	A	323	GLY	0	-0.017	0.000	23.084	-0.068	-0.068	0.000	0.000	0.000	0.000
305	A	324	LEU	0	-0.078	-0.035	16.941	-0.531	-0.531	0.000	0.000	0.000	0.000
306	A	325	SER	0	0.030	0.022	15.756	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	326	TYR	0	0.073	0.021	16.022	-0.674	-0.674	0.000	0.000	0.000	0.000
308	A	327	SER	0	0.048	0.016	11.409	0.070	0.070	0.000	0.000	0.000	0.000
309	A	328	VAL	0	0.008	0.006	11.640	-1.151	-1.151	0.000	0.000	0.000	0.000
310	A	329	LEU	0	-0.063	-0.025	13.387	-0.086	-0.086	0.000	0.000	0.000	0.000
311	A	330	ILE	0	-0.007	-0.006	10.395	0.036	0.036	0.000	0.000	0.000	0.000
312	A	331	GLU	-1	-0.884	-0.953	8.017	-25.724	-25.724	0.000	0.000	0.000	0.000
313	A	332	GLU	-1	-0.908	-0.953	10.578	-18.271	-18.271	0.000	0.000	0.000	0.000
314	A	333	LEU	0	-0.037	-0.014	13.933	0.463	0.463	0.000	0.000	0.000	0.000
315	A	334	VAL	0	0.011	0.005	8.744	0.439	0.439	0.000	0.000	0.000	0.000
316	A	335	SER	0	-0.041	-0.023	11.081	-0.599	-0.599	0.000	0.000	0.000	0.000
317	A	336	LEU	0	-0.006	-0.004	12.431	0.729	0.729	0.000	0.000	0.000	0.000
318	A	337	ALA	0	0.009	0.014	13.859	0.687	0.687	0.000	0.000	0.000	0.000
319	A	338	LYS	1	0.850	0.910	8.145	30.465	30.465	0.000	0.000	0.000	0.000
320	A	339	GLU	-1	-0.865	-0.915	14.205	-14.768	-14.768	0.000	0.000	0.000	0.000
321	A	340	MET	0	-0.084	-0.068	16.795	1.218	1.218	0.000	0.000	0.000	0.000
322	A	341	PHE	0	-0.031	-0.017	16.065	0.833	0.833	0.000	0.000	0.000	0.000
323	A	342	ASP	-1	-0.859	-0.926	15.236	-18.852	-18.852	0.000	0.000	0.000	0.000
324	A	343	LYS	1	0.874	0.935	18.206	13.206	13.206	0.000	0.000	0.000	0.000
325	A	344	ARG	1	0.870	0.932	20.106	14.402	14.402	0.000	0.000	0.000	0.000
326	A	345	GLU	-1	-0.927	-0.947	19.351	-13.574	-13.574	0.000	0.000	0.000	0.000
327	A	346	SER	0	-0.152	-0.061	21.440	0.757	0.757	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)