FMO DATABASE

FMODB ID: K3V43

Calculation Name: 3S40-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S40

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1Q4

Base Structure: X-ray

Registration Date: 2023-03-14

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3785688.779632
FMO2-HF: Nuclear repulsion	3678563.562901
FMO2-HF: Total energy	-107125.216731
FMO2-MP2: Total energy	-107440.46429

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.
-194.601	-187.869	1.324	-3.782	-4.273	-0.034

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 : 0.914 / q_NPA : 0.942

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	LYS	1	0.851	0.930	2.454	7.169	11.906	1.237	-2.881	-3.093	-0.026
4	A	6	PHE	0	-0.019	-0.030	4.834	4.778	4.937	-0.001	-0.007	-0.151	0.000
5	A	7	GLU	-1	-1.005	-0.978	2.966	-70.085	-68.306	0.089	-0.890	-0.978	-0.008
6	A	8	LYS	1	0.942	0.976	4.646	33.649	33.706	-0.001	-0.004	-0.051	0.000
7	A	9	VAL	0	0.024	0.017	8.280	1.575	1.575	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.011	0.015	10.980	1.136	1.136	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.043	-0.017	14.724	0.245	0.245	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.012	-0.001	17.303	0.659	0.659	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.009	-0.008	20.848	0.166	0.166	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.043	0.030	23.571	0.486	0.486	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.024	-0.018	27.218	0.101	0.101	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.935	0.955	29.005	9.587	9.587	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.066	0.002	27.864	0.222	0.222	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.001	-0.014	29.692	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.028	-0.018	30.417	0.145	0.145	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.016	-0.003	31.778	0.221	0.221	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.776	-0.883	32.045	-9.833	-9.833	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.039	0.016	26.719	-0.298	-0.298	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.040	0.029	27.526	-0.377	-0.377	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.021	-0.020	26.959	-0.447	-0.447	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.028	-0.029	26.275	-0.300	-0.300	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.020	0.001	22.802	-0.534	-0.534	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.048	-0.019	22.080	-0.603	-0.603	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.879	0.938	22.175	10.590	10.590	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.005	-0.006	19.778	-0.420	-0.420	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.029	0.022	17.694	-0.784	-0.784	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.004	0.005	16.297	-1.102	-1.102	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.002	0.002	14.427	-0.752	-0.752	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.019	0.014	12.539	-1.287	-1.287	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.004	-0.010	11.715	-1.758	-1.758	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.079	-0.033	11.611	-0.971	-0.971	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.045	-0.010	8.292	-1.084	-1.084	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.028	-0.029	6.816	-2.685	-2.685	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.021	-0.006	5.223	2.245	2.245	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.931	-0.955	7.820	-27.179	-27.179	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.002	0.004	9.224	-0.329	-0.329	0.000	0.000	0.000	0.000
39	A	41	HIS	0	0.004	0.001	12.094	1.659	1.659	0.000	0.000	0.000	0.000
40	A	42	ILE	0	0.006	-0.004	15.202	0.210	0.210	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.011	0.006	18.422	0.663	0.663	0.000	0.000	0.000	0.000
42	A	44	HIS	0	0.003	0.000	21.533	-0.175	-0.175	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.002	0.004	24.922	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.834	0.904	26.888	11.567	11.567	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.966	-0.986	30.724	-8.999	-8.999	0.000	0.000	0.000	0.000
46	A	48	GLN	0	0.000	-0.001	30.879	-0.232	-0.232	0.000	0.000	0.000	0.000
47	A	49	GLY	0	-0.009	-0.002	30.604	0.185	0.185	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.788	-0.884	27.076	-11.187	-11.187	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.008	0.003	24.581	-0.550	-0.550	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.026	0.012	24.078	-0.576	-0.576	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.947	0.967	25.026	10.038	10.038	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.027	-0.029	21.259	-0.277	-0.277	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.035	-0.007	20.229	-0.936	-0.936	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.017	-0.017	20.218	-0.503	-0.503	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.961	-0.957	20.379	-14.512	-14.512	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.043	-0.057	15.846	-0.709	-0.709	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.027	0.037	15.846	-1.455	-1.455	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.029	-0.012	15.709	-0.937	-0.937	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.841	0.918	13.532	16.502	16.502	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.045	-0.016	11.007	-1.684	-1.684	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.818	-0.907	7.388	-38.237	-38.237	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.069	-0.033	10.389	1.413	1.413	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.020	0.011	12.340	0.215	0.215	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.016	-0.017	13.736	0.664	0.664	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.023	0.013	17.347	0.440	0.440	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.034	-0.019	21.098	0.247	0.247	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.040	-0.014	23.261	0.358	0.358	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.005	0.007	26.796	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.792	-0.910	28.571	-10.528	-10.528	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.052	0.037	30.154	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.015	-0.006	25.631	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.018	0.007	24.894	-0.364	-0.364	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.025	0.018	26.063	-0.427	-0.427	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.797	-0.898	27.512	-11.026	-11.026	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.034	-0.017	22.532	-0.393	-0.393	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.007	0.006	24.147	-0.542	-0.542	0.000	0.000	0.000	0.000
77	A	79	ASN	0	0.010	-0.011	25.565	-0.242	-0.242	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.036	0.001	25.054	0.122	0.122	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.029	-0.020	19.593	-0.143	-0.143	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.010	0.006	22.946	-0.162	-0.162	0.000	0.000	0.000	0.000
81	A	83	PRO	0	-0.031	-0.016	25.107	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.028	0.011	21.145	0.138	0.138	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.910	-0.953	22.046	-13.098	-13.098	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.050	-0.028	15.893	-0.553	-0.553	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.831	0.910	17.765	15.129	15.129	0.000	0.000	0.000	0.000
86	A	88	PRO	0	-0.004	0.023	13.764	-0.398	-0.398	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.023	-0.016	12.616	0.603	0.603	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.019	0.022	14.557	-0.345	-0.345	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.000	-0.013	16.008	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.019	0.011	18.018	0.445	0.445	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.018	-0.012	18.722	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.026	-0.006	22.469	0.233	0.233	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.054	0.007	26.160	0.083	0.083	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.018	0.007	28.329	0.312	0.312	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.036	-0.008	31.566	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	98	CYS	0	-0.013	0.005	33.669	0.120	0.120	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.008	0.007	28.280	-0.299	-0.299	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.683	-0.836	29.117	-9.750	-9.750	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.074	0.022	23.925	-0.161	-0.161	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.011	-0.004	24.566	-0.346	-0.346	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.873	0.912	25.006	9.688	9.688	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.010	0.028	26.356	0.128	0.128	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.006	0.009	20.926	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.019	0.003	22.130	-0.519	-0.519	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.022	-0.019	20.643	-0.238	-0.238	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.020	-0.006	20.657	0.660	0.660	0.000	0.000	0.000	0.000
107	A	109	GLN	0	0.015	-0.015	23.714	0.104	0.104	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.009	0.015	24.143	-0.178	-0.178	0.000	0.000	0.000	0.000
109	A	111	ILE	0	0.069	0.019	23.416	-0.388	-0.388	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.011	0.011	21.341	-0.581	-0.581	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.941	-0.986	19.564	-13.861	-13.861	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.011	0.006	18.820	-0.664	-0.664	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.008	0.014	17.447	-0.763	-0.763	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.933	0.953	14.871	12.907	12.907	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.006	0.000	13.857	-0.944	-0.944	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.026	0.017	12.990	-0.914	-0.914	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.007	0.006	10.073	-1.676	-1.676	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.847	0.925	9.277	17.948	17.948	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.784	-0.868	6.985	-41.089	-41.089	0.000	0.000	0.000	0.000
120	A	122	HIS	0	-0.009	0.001	10.865	-0.982	-0.982	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.005	-0.006	12.124	0.619	0.619	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.846	0.924	14.868	13.556	13.556	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.004	0.000	17.996	-0.287	-0.287	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.008	-0.013	20.071	0.422	0.422	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.749	-0.873	22.983	-12.185	-12.185	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.053	-0.025	24.704	0.022	0.022	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.025	0.031	27.489	0.139	0.139	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.946	0.958	30.995	9.969	9.969	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.037	0.021	33.253	0.220	0.220	0.000	0.000	0.000	0.000
130	A	132	ASN	0	0.012	0.002	36.844	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.056	-0.037	34.952	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.071	0.046	33.300	-0.513	-0.513	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.022	-0.012	29.111	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.018	0.000	31.005	0.065	0.065	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.019	-0.023	24.799	-0.166	-0.166	0.000	0.000	0.000	0.000
136	A	138	ASN	0	-0.049	-0.038	29.145	-0.297	-0.297	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.031	-0.030	31.874	0.049	0.049	0.000	0.000	0.000	0.000
138	A	140	TRP	0	0.095	0.055	35.394	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.011	-0.021	38.176	0.081	0.081	0.000	0.000	0.000	0.000
140	A	142	ILE	0	0.031	0.037	41.689	0.026	0.026	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.009	0.004	45.287	0.035	0.035	0.000	0.000	0.000	0.000
142	A	162	LYS	1	0.915	0.971	34.748	9.099	9.099	0.000	0.000	0.000	0.000
143	A	163	ILE	0	0.067	0.014	37.294	0.195	0.195	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.018	-0.002	39.749	0.124	0.124	0.000	0.000	0.000	0.000
145	A	165	TYR	0	-0.009	0.008	40.884	0.169	0.169	0.000	0.000	0.000	0.000
146	A	166	TYR	0	0.043	0.046	43.842	0.170	0.170	0.000	0.000	0.000	0.000
147	A	167	LEU	0	0.061	0.002	40.928	0.173	0.173	0.000	0.000	0.000	0.000
148	A	168	SER	0	-0.068	-0.039	45.256	0.181	0.181	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.042	-0.027	47.265	0.199	0.199	0.000	0.000	0.000	0.000
150	A	170	ILE	0	0.035	0.064	45.832	0.145	0.145	0.000	0.000	0.000	0.000
151	A	171	ARG	1	0.791	0.869	50.048	6.274	6.274	0.000	0.000	0.000	0.000
152	A	172	THR	0	0.019	0.006	53.394	0.064	0.064	0.000	0.000	0.000	0.000
153	A	173	VAL	0	0.030	0.029	54.028	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	174	LYS	1	0.916	0.958	56.985	5.755	5.755	0.000	0.000	0.000	0.000
155	A	175	ASN	0	0.012	0.002	59.163	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	176	ALA	0	-0.013	-0.021	59.746	0.073	0.073	0.000	0.000	0.000	0.000
157	A	177	GLU	-1	-0.966	-0.987	55.507	-5.797	-5.797	0.000	0.000	0.000	0.000
158	A	178	THR	0	-0.035	-0.020	54.461	-0.093	-0.093	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.044	-0.022	48.865	0.051	0.051	0.000	0.000	0.000	0.000
160	A	180	PRO	0	0.068	0.064	53.701	-0.092	-0.092	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.053	-0.037	48.389	-0.108	-0.108	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.872	0.910	50.569	6.078	6.078	0.000	0.000	0.000	0.000
163	A	183	ILE	0	-0.035	-0.021	44.916	-0.142	-0.142	0.000	0.000	0.000	0.000
164	A	184	THR	0	0.024	0.006	45.115	0.110	0.110	0.000	0.000	0.000	0.000
165	A	185	TYR	0	-0.005	-0.016	42.221	-0.133	-0.133	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.763	-0.878	39.796	-8.123	-8.123	0.000	0.000	0.000	0.000
167	A	187	GLY	0	-0.051	-0.023	42.574	0.085	0.085	0.000	0.000	0.000	0.000
168	A	188	GLN	0	-0.033	-0.004	45.881	0.355	0.355	0.000	0.000	0.000	0.000
169	A	189	VAL	0	0.017	-0.012	47.482	-0.097	-0.097	0.000	0.000	0.000	0.000
170	A	190	TYR	0	-0.013	-0.003	48.652	0.067	0.067	0.000	0.000	0.000	0.000
171	A	191	GLU	-1	-0.856	-0.904	50.567	-5.929	-5.929	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.903	-0.958	53.343	-5.811	-5.811	0.000	0.000	0.000	0.000
173	A	193	GLU	-1	-0.859	-0.904	54.199	-5.697	-5.697	0.000	0.000	0.000	0.000
174	A	194	ALA	0	-0.046	-0.027	50.175	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	195	VAL	0	-0.001	-0.001	50.801	0.056	0.056	0.000	0.000	0.000	0.000
176	A	196	LEU	0	-0.066	-0.035	44.519	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	197	VAL	0	0.035	0.024	44.052	0.019	0.019	0.000	0.000	0.000	0.000
178	A	198	MET	0	-0.052	-0.035	39.069	-0.073	-0.073	0.000	0.000	0.000	0.000
179	A	199	VAL	0	0.037	0.021	36.728	0.068	0.068	0.000	0.000	0.000	0.000
180	A	200	GLY	0	-0.030	-0.010	35.710	-0.135	-0.135	0.000	0.000	0.000	0.000
181	A	201	ASN	0	-0.018	-0.019	28.219	0.080	0.080	0.000	0.000	0.000	0.000
182	A	202	GLY	0	0.004	0.003	29.985	-0.296	-0.296	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.860	-0.929	28.421	-10.706	-10.706	0.000	0.000	0.000	0.000
184	A	204	TYR	0	-0.111	-0.053	29.692	0.212	0.212	0.000	0.000	0.000	0.000
185	A	205	LEU	0	0.031	0.000	33.270	-0.096	-0.096	0.000	0.000	0.000	0.000
186	A	206	GLY	0	-0.041	-0.022	35.717	0.236	0.236	0.000	0.000	0.000	0.000
187	A	207	GLY	0	-0.070	-0.048	33.759	0.166	0.166	0.000	0.000	0.000	0.000
188	A	208	ILE	0	-0.055	-0.023	34.257	-0.087	-0.087	0.000	0.000	0.000	0.000
189	A	209	PRO	0	-0.032	-0.017	34.112	-0.153	-0.153	0.000	0.000	0.000	0.000
190	A	210	SER	0	0.035	0.016	35.037	0.322	0.322	0.000	0.000	0.000	0.000
191	A	211	PHE	0	0.020	0.004	36.911	0.027	0.027	0.000	0.000	0.000	0.000
192	A	212	ILE	0	-0.030	-0.010	37.906	0.205	0.205	0.000	0.000	0.000	0.000
193	A	213	PRO	0	0.012	0.005	37.777	-0.263	-0.263	0.000	0.000	0.000	0.000
194	A	214	ASN	0	-0.017	-0.029	34.456	-0.213	-0.213	0.000	0.000	0.000	0.000
195	A	215	VAL	0	0.029	0.051	33.096	-0.106	-0.106	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.879	0.934	29.443	9.999	9.999	0.000	0.000	0.000	0.000
197	A	217	CYS	0	-0.052	-0.020	25.918	-0.211	-0.211	0.000	0.000	0.000	0.000
198	A	218	ASP	-1	-0.834	-0.920	24.574	-12.591	-12.591	0.000	0.000	0.000	0.000
199	A	219	ASP	-1	-0.835	-0.912	26.661	-10.005	-10.005	0.000	0.000	0.000	0.000
200	A	220	GLY	0	-0.031	-0.012	29.077	0.243	0.243	0.000	0.000	0.000	0.000
201	A	221	THR	0	-0.122	-0.071	30.191	0.403	0.403	0.000	0.000	0.000	0.000
202	A	222	LEU	0	0.031	0.031	32.791	-0.203	-0.203	0.000	0.000	0.000	0.000
203	A	223	ASP	-1	-0.761	-0.865	35.164	-8.571	-8.571	0.000	0.000	0.000	0.000
204	A	224	ILE	0	-0.007	0.007	37.852	0.002	0.002	0.000	0.000	0.000	0.000
205	A	225	PHE	0	0.020	-0.012	41.218	0.080	0.080	0.000	0.000	0.000	0.000
206	A	226	VAL	0	0.000	0.003	43.279	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	227	VAL	0	-0.012	-0.003	46.846	0.056	0.056	0.000	0.000	0.000	0.000
208	A	228	LYS	1	0.913	0.955	49.258	6.162	6.162	0.000	0.000	0.000	0.000
209	A	229	SER	0	0.020	0.007	52.782	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	230	THR	0	0.000	0.002	55.692	0.031	0.031	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.019	0.009	52.734	0.043	0.043	0.000	0.000	0.000	0.000
212	A	232	ILE	0	0.011	0.000	51.923	-0.128	-0.128	0.000	0.000	0.000	0.000
213	A	233	GLN	0	-0.055	-0.040	52.015	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.071	0.036	51.051	-0.067	-0.067	0.000	0.000	0.000	0.000
215	A	235	PHE	0	0.054	0.019	44.510	-0.115	-0.115	0.000	0.000	0.000	0.000
216	A	236	LYS	1	0.855	0.927	47.354	5.828	5.828	0.000	0.000	0.000	0.000
217	A	237	ASP	-1	-0.927	-0.947	47.835	-6.345	-6.345	0.000	0.000	0.000	0.000
218	A	238	TYR	0	-0.006	-0.006	43.745	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	239	ILE	0	-0.018	0.004	42.929	-0.229	-0.229	0.000	0.000	0.000	0.000
220	A	240	GLY	0	-0.031	-0.009	40.748	0.128	0.128	0.000	0.000	0.000	0.000
221	A	241	LYS	1	0.845	0.920	39.552	6.755	6.755	0.000	0.000	0.000	0.000
222	A	242	LYS	1	0.979	0.999	31.302	9.467	9.467	0.000	0.000	0.000	0.000
223	A	243	LEU	0	0.001	0.000	37.809	0.006	0.006	0.000	0.000	0.000	0.000
224	A	244	PHE	0	-0.042	-0.045	33.123	-0.285	-0.285	0.000	0.000	0.000	0.000
225	A	245	GLU	-1	-0.900	-0.933	38.968	-7.719	-7.719	0.000	0.000	0.000	0.000
226	A	246	ASP	-1	-0.872	-0.929	42.477	-7.391	-7.391	0.000	0.000	0.000	0.000
227	A	247	SER	0	-0.058	-0.029	45.046	0.090	0.090	0.000	0.000	0.000	0.000
228	A	248	ASN	0	0.007	-0.007	48.409	0.018	0.018	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.879	-0.934	48.642	-6.450	-6.450	0.000	0.000	0.000	0.000
230	A	250	ASN	0	-0.050	-0.029	50.891	0.073	0.073	0.000	0.000	0.000	0.000
231	A	251	ASP	-1	-0.831	-0.906	52.694	-5.830	-5.830	0.000	0.000	0.000	0.000
232	A	252	ILE	0	-0.048	-0.040	46.588	-0.042	-0.042	0.000	0.000	0.000	0.000
233	A	253	PHE	0	-0.004	0.019	46.043	0.013	0.013	0.000	0.000	0.000	0.000
234	A	254	HIS	1	0.757	0.849	39.231	7.733	7.733	0.000	0.000	0.000	0.000
235	A	255	VAL	0	0.004	0.016	42.289	0.065	0.065	0.000	0.000	0.000	0.000
236	A	256	LYS	1	0.787	0.887	34.490	8.977	8.977	0.000	0.000	0.000	0.000
237	A	257	ALA	0	-0.009	-0.006	38.049	0.150	0.150	0.000	0.000	0.000	0.000
238	A	258	LYS	1	0.874	0.929	31.852	9.586	9.586	0.000	0.000	0.000	0.000
239	A	259	SER	0	-0.063	-0.015	36.064	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	260	ILE	0	0.003	-0.005	38.363	0.267	0.267	0.000	0.000	0.000	0.000
241	A	261	HIS	0	-0.010	0.002	41.067	0.017	0.017	0.000	0.000	0.000	0.000
242	A	262	ILE	0	-0.046	-0.013	41.748	0.135	0.135	0.000	0.000	0.000	0.000
243	A	263	GLU	-1	-0.894	-0.961	45.778	-6.291	-6.291	0.000	0.000	0.000	0.000
244	A	264	THR	0	-0.048	-0.028	49.157	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	265	GLU	-1	-0.915	-0.948	51.618	-5.629	-5.629	0.000	0.000	0.000	0.000
246	A	266	GLU	-1	-0.955	-0.978	54.516	-5.611	-5.611	0.000	0.000	0.000	0.000
247	A	267	GLU	-1	-0.971	-0.969	49.275	-6.687	-6.687	0.000	0.000	0.000	0.000
248	A	268	LYS	1	0.887	0.948	48.725	6.403	6.403	0.000	0.000	0.000	0.000
249	A	269	GLU	-1	-0.925	-0.969	44.930	-7.192	-7.192	0.000	0.000	0.000	0.000
250	A	270	VAL	0	-0.073	-0.035	40.335	0.030	0.030	0.000	0.000	0.000	0.000
251	A	271	ASP	-1	-0.898	-0.941	39.623	-8.170	-8.170	0.000	0.000	0.000	0.000
252	A	272	THR	0	0.019	-0.006	35.279	-0.085	-0.085	0.000	0.000	0.000	0.000
253	A	273	ASP	-1	-0.724	-0.864	31.093	-10.125	-10.125	0.000	0.000	0.000	0.000
254	A	274	GLY	0	-0.110	-0.057	34.168	-0.097	-0.097	0.000	0.000	0.000	0.000
255	A	275	GLU	-1	-0.927	-0.983	34.550	-9.003	-9.003	0.000	0.000	0.000	0.000
256	A	276	SER	0	0.000	0.015	35.782	0.061	0.061	0.000	0.000	0.000	0.000
257	A	277	SER	0	0.010	-0.005	38.284	0.164	0.164	0.000	0.000	0.000	0.000
258	A	278	LEU	0	-0.033	-0.002	37.652	-0.060	-0.060	0.000	0.000	0.000	0.000
259	A	279	HIS	1	0.933	0.949	41.974	7.122	7.122	0.000	0.000	0.000	0.000
260	A	280	THR	0	-0.056	-0.002	44.996	-0.099	-0.099	0.000	0.000	0.000	0.000
261	A	281	PRO	0	0.052	0.013	46.806	0.079	0.079	0.000	0.000	0.000	0.000
262	A	282	CYS	0	-0.039	-0.025	40.564	-0.172	-0.172	0.000	0.000	0.000	0.000
263	A	283	GLN	0	-0.006	0.015	39.406	0.276	0.276	0.000	0.000	0.000	0.000
264	A	284	ILE	0	-0.031	-0.036	35.876	-0.213	-0.213	0.000	0.000	0.000	0.000
265	A	285	GLU	-1	-0.858	-0.920	34.045	-8.612	-8.612	0.000	0.000	0.000	0.000
266	A	286	LEU	0	0.014	0.005	29.750	-0.153	-0.153	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.065	-0.026	27.012	0.008	0.008	0.000	0.000	0.000	0.000
268	A	288	GLN	0	0.010	-0.012	26.147	-0.025	-0.025	0.000	0.000	0.000	0.000
269	A	289	GLY	0	-0.030	-0.022	22.687	-0.300	-0.300	0.000	0.000	0.000	0.000
270	A	290	HIS	0	-0.059	-0.018	21.396	-0.766	-0.766	0.000	0.000	0.000	0.000
271	A	291	PHE	0	-0.001	0.000	19.821	-0.575	-0.575	0.000	0.000	0.000	0.000
272	A	292	THR	0	0.055	0.036	15.340	-0.393	-0.393	0.000	0.000	0.000	0.000
273	A	293	MET	0	0.018	-0.001	17.138	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	294	ILE	0	0.004	0.004	12.719	-0.216	-0.216	0.000	0.000	0.000	0.000
275	A	295	TYR	0	-0.036	-0.024	16.586	0.982	0.982	0.000	0.000	0.000	0.000
276	A	296	ASN	0	0.014	-0.003	17.228	-1.172	-1.172	0.000	0.000	0.000	0.000
277	A	297	PRO	0	0.016	0.000	16.289	0.704	0.704	0.000	0.000	0.000	0.000
278	A	298	ALA	0	-0.052	-0.018	19.533	0.487	0.487	0.000	0.000	0.000	0.000
279	A	299	VAL	0	-0.068	-0.025	21.098	0.584	0.584	0.000	0.000	0.000	0.000
280	A	300	VAL	0	-0.022	0.011	21.461	0.342	0.342	0.000	0.000	0.000	0.000

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