FMO DATABASE

FMODB ID: J23N9

Calculation Name: 3MCA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MCA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9USL5

Base Structure: X-ray

Registration Date: 2023-09-26

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	377
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5935458.378555
FMO2-HF: Nuclear repulsion	5790231.588834
FMO2-HF: Total energy	-145226.789721
FMO2-MP2: Total energy	-145655.369608

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:155:LYS)

Summations of interaction energy for fragment #1(A:155: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.
-42.835	-41.481	-0.016	-0.641	-0.697	0

Interaction energy analysis for fragmet #1(A:155:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.934 / q_NPA : 0.933

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].
3	A	157	GLN	0	-0.019	-0.011	3.859	-3.944	-2.590	-0.016	-0.641	-0.697
4	A	158	ASN	0	0.022	0.020	6.645	-0.403	-0.403	0.000	0.000	0.000
5	A	159	PRO	0	-0.019	0.072	9.634	0.112	0.112	0.000	0.000	0.000
6	A	160	THR	0	-0.041	-0.082	13.231	-0.149	-0.149	0.000	0.000	0.000
7	A	161	ASP	-1	-0.812	-0.918	15.313	-13.012	-13.012	0.000	0.000	0.000
8	A	162	LEU	0	-0.043	-0.024	19.001	0.088	0.088	0.000	0.000	0.000
9	A	163	VAL	0	-0.020	-0.012	22.096	0.028	0.028	0.000	0.000	0.000
10	A	164	SER	0	-0.037	-0.008	25.352	0.276	0.276	0.000	0.000	0.000
11	A	165	VAL	0	0.011	0.007	27.447	0.185	0.185	0.000	0.000	0.000
12	A	166	PRO	0	0.006	0.016	28.663	-0.291	-0.291	0.000	0.000	0.000
13	A	167	GLU	-1	-0.886	-0.974	30.329	-8.365	-8.365	0.000	0.000	0.000
14	A	168	ILE	0	0.023	0.042	32.054	0.168	0.168	0.000	0.000	0.000
15	A	169	PHE	0	-0.018	-0.025	35.531	0.210	0.210	0.000	0.000	0.000
16	A	170	GLU	-1	-0.750	-0.884	37.266	-7.543	-7.543	0.000	0.000	0.000
17	A	171	GLN	0	-0.011	0.005	39.413	0.063	0.063	0.000	0.000	0.000
18	A	172	SER	0	-0.029	-0.002	41.259	0.216	0.216	0.000	0.000	0.000
19	A	173	ASN	0	-0.034	-0.032	42.878	-0.067	-0.067	0.000	0.000	0.000
20	A	174	PRO	0	0.016	0.047	40.370	0.125	0.125	0.000	0.000	0.000
21	A	175	LYS	1	0.935	0.962	43.096	6.130	6.130	0.000	0.000	0.000
22	A	176	PRO	0	-0.034	-0.013	41.345	-0.117	-0.117	0.000	0.000	0.000
23	A	177	VAL	0	0.043	0.028	40.053	0.123	0.123	0.000	0.000	0.000
24	A	178	VAL	0	-0.052	-0.038	40.908	-0.162	-0.162	0.000	0.000	0.000
25	A	179	HIS	0	0.001	0.008	38.290	0.085	0.085	0.000	0.000	0.000
26	A	180	LEU	0	0.062	0.028	42.537	0.005	0.005	0.000	0.000	0.000
27	A	181	VAL	0	-0.006	0.000	43.761	-0.114	-0.114	0.000	0.000	0.000
28	A	182	VAL	0	0.067	0.036	46.337	0.086	0.086	0.000	0.000	0.000
29	A	183	THR	0	-0.063	-0.034	49.237	0.013	0.013	0.000	0.000	0.000
30	A	184	GLY	0	0.035	-0.005	51.710	0.085	0.085	0.000	0.000	0.000
31	A	185	HIS	0	-0.009	-0.005	55.325	-0.068	-0.068	0.000	0.000	0.000
32	A	186	VAL	0	0.020	0.024	57.182	-0.036	-0.036	0.000	0.000	0.000
33	A	187	ASP	-1	-0.817	-0.901	58.951	-4.984	-4.984	0.000	0.000	0.000
34	A	188	SER	0	-0.092	-0.041	58.589	0.078	0.078	0.000	0.000	0.000
35	A	189	GLY	0	0.018	-0.008	60.294	-0.020	-0.020	0.000	0.000	0.000
36	A	190	LYS	1	0.922	0.975	52.864	5.815	5.815	0.000	0.000	0.000
37	A	191	SER	0	0.035	-0.007	56.289	-0.072	-0.072	0.000	0.000	0.000
38	A	192	THR	0	0.016	0.016	57.322	-0.008	-0.008	0.000	0.000	0.000
39	A	193	MET	0	-0.016	-0.011	54.626	0.052	0.052	0.000	0.000	0.000
40	A	194	LEU	0	0.020	0.015	52.052	0.006	0.006	0.000	0.000	0.000
41	A	195	GLY	0	0.032	0.024	55.609	-0.016	-0.016	0.000	0.000	0.000
42	A	196	ARG	1	0.797	0.890	57.810	4.853	4.853	0.000	0.000	0.000
43	A	197	ILE	0	-0.008	0.004	54.503	0.045	0.045	0.000	0.000	0.000
44	A	198	MET	0	-0.044	-0.025	51.773	-0.017	-0.017	0.000	0.000	0.000
45	A	199	PHE	0	-0.016	-0.016	56.237	0.024	0.024	0.000	0.000	0.000
46	A	200	GLU	-1	-0.806	-0.893	59.879	-4.874	-4.874	0.000	0.000	0.000
47	A	201	LEU	0	-0.068	-0.038	54.020	0.025	0.025	0.000	0.000	0.000
48	A	202	GLY	0	-0.027	0.007	57.499	-0.047	-0.047	0.000	0.000	0.000
49	A	203	GLU	-1	-0.959	-0.972	58.893	-4.801	-4.801	0.000	0.000	0.000
50	A	204	ILE	0	-0.078	-0.035	58.381	-0.080	-0.080	0.000	0.000	0.000
51	A	259	ILE	0	-0.020	-0.020	42.742	0.030	0.030	0.000	0.000	0.000
52	A	260	GLY	0	-0.019	-0.007	46.279	0.064	0.064	0.000	0.000	0.000
53	A	261	ASP	-1	-0.865	-0.945	45.484	-6.815	-6.815	0.000	0.000	0.000
54	A	262	ALA	0	0.017	0.015	48.422	0.142	0.142	0.000	0.000	0.000
55	A	263	PRO	0	0.005	0.015	49.061	-0.097	-0.097	0.000	0.000	0.000
56	A	264	GLY	0	0.070	0.036	50.401	0.129	0.129	0.000	0.000	0.000
57	A	265	HIS	0	-0.138	-0.095	50.719	0.071	0.071	0.000	0.000	0.000
58	A	266	ARG	1	0.921	0.965	46.171	6.213	6.213	0.000	0.000	0.000
59	A	267	ASP	-1	-0.888	-0.942	44.493	-6.554	-6.554	0.000	0.000	0.000
60	A	268	PHE	0	-0.026	-0.018	45.150	-0.147	-0.147	0.000	0.000	0.000
61	A	269	ILE	0	0.087	0.066	40.957	0.031	0.031	0.000	0.000	0.000
62	A	270	SER	0	-0.071	-0.035	44.353	-0.021	-0.021	0.000	0.000	0.000
63	A	271	GLY	0	0.065	0.021	43.670	-0.050	-0.050	0.000	0.000	0.000
64	A	272	MET	0	-0.081	-0.051	43.671	0.183	0.183	0.000	0.000	0.000
65	A	273	ILE	0	0.026	-0.004	40.514	-0.201	-0.201	0.000	0.000	0.000
66	A	274	ALA	0	-0.025	0.007	43.484	0.120	0.120	0.000	0.000	0.000
67	A	282	ALA	0	-0.070	-0.038	35.642	0.042	0.042	0.000	0.000	0.000
68	A	283	VAL	0	0.036	0.025	37.574	-0.048	-0.048	0.000	0.000	0.000
69	A	284	LEU	0	-0.006	0.017	38.277	-0.111	-0.111	0.000	0.000	0.000
70	A	285	VAL	0	0.025	0.034	41.600	0.018	0.018	0.000	0.000	0.000
71	A	286	VAL	0	-0.069	-0.029	45.250	-0.063	-0.063	0.000	0.000	0.000
72	A	287	ASP	-1	-0.814	-0.915	47.900	-5.881	-5.881	0.000	0.000	0.000
73	A	288	SER	0	-0.050	-0.003	51.572	-0.015	-0.015	0.000	0.000	0.000
74	A	289	SER	0	0.010	0.004	53.915	0.102	0.102	0.000	0.000	0.000
75	A	290	GLN	0	-0.011	-0.039	57.147	0.058	0.058	0.000	0.000	0.000
76	A	291	ASN	0	0.101	0.048	60.326	0.063	0.063	0.000	0.000	0.000
77	A	292	ASN	0	-0.083	-0.046	63.993	0.036	0.036	0.000	0.000	0.000
78	A	293	PHE	0	0.085	0.055	64.043	0.025	0.025	0.000	0.000	0.000
79	A	294	GLU	-1	-0.832	-0.939	69.516	-4.377	-4.377	0.000	0.000	0.000
80	A	295	ARG	1	0.796	0.911	61.849	4.927	4.927	0.000	0.000	0.000
81	A	296	GLY	0	0.027	0.030	66.291	-0.060	-0.060	0.000	0.000	0.000
82	A	297	PHE	0	0.029	0.016	65.889	-0.072	-0.072	0.000	0.000	0.000
83	A	298	LEU	0	-0.033	-0.042	61.508	-0.106	-0.106	0.000	0.000	0.000
84	A	299	GLU	-1	-0.850	-0.942	58.280	-5.310	-5.310	0.000	0.000	0.000
85	A	300	ASN	0	-0.071	-0.027	59.394	-0.108	-0.108	0.000	0.000	0.000
86	A	301	GLY	0	0.065	0.052	57.799	0.040	0.040	0.000	0.000	0.000
87	A	302	GLN	0	0.003	-0.015	52.609	-0.047	-0.047	0.000	0.000	0.000
88	A	303	THR	0	0.051	0.032	52.167	-0.077	-0.077	0.000	0.000	0.000
89	A	304	ARG	1	0.908	0.958	52.621	5.387	5.387	0.000	0.000	0.000
90	A	305	GLU	-1	-0.772	-0.899	48.041	-6.605	-6.605	0.000	0.000	0.000
91	A	306	HIS	0	0.036	0.035	48.033	-0.068	-0.068	0.000	0.000	0.000
92	A	307	ALA	0	0.020	0.017	47.631	-0.120	-0.120	0.000	0.000	0.000
93	A	308	TYR	0	0.002	-0.013	47.930	-0.066	-0.066	0.000	0.000	0.000
94	A	309	LEU	0	0.004	0.010	41.894	-0.133	-0.133	0.000	0.000	0.000
95	A	310	LEU	0	0.019	-0.009	43.217	-0.173	-0.173	0.000	0.000	0.000
96	A	311	ARG	1	0.808	0.936	43.480	6.307	6.307	0.000	0.000	0.000
97	A	312	ALA	0	0.004	0.010	42.094	-0.096	-0.096	0.000	0.000	0.000
98	A	313	LEU	0	-0.048	-0.006	38.092	-0.242	-0.242	0.000	0.000	0.000
99	A	314	GLY	0	-0.005	-0.033	39.046	0.017	0.017	0.000	0.000	0.000
100	A	315	ILE	0	0.010	0.013	39.695	0.064	0.064	0.000	0.000	0.000
101	A	316	SER	0	0.008	-0.021	43.086	0.088	0.088	0.000	0.000	0.000
102	A	317	GLU	-1	-0.922	-0.958	45.475	-6.253	-6.253	0.000	0.000	0.000
103	A	318	ILE	0	-0.025	-0.013	47.749	-0.069	-0.069	0.000	0.000	0.000
104	A	319	VAL	0	0.032	0.013	50.459	0.089	0.089	0.000	0.000	0.000
105	A	320	VAL	0	-0.037	-0.032	53.313	-0.032	-0.032	0.000	0.000	0.000
106	A	321	SER	0	0.044	0.018	56.247	0.113	0.113	0.000	0.000	0.000
107	A	322	VAL	0	-0.067	-0.031	58.330	-0.012	-0.012	0.000	0.000	0.000
108	A	323	ASN	0	0.018	0.009	61.301	0.103	0.103	0.000	0.000	0.000
109	A	324	LYS	1	0.881	0.932	63.221	4.863	4.863	0.000	0.000	0.000
110	A	325	LEU	0	0.066	0.035	66.524	0.050	0.050	0.000	0.000	0.000
111	A	326	ASP	-1	-0.837	-0.899	68.668	-4.476	-4.476	0.000	0.000	0.000
112	A	327	LEU	0	-0.023	-0.018	69.421	0.070	0.070	0.000	0.000	0.000
113	A	328	MET	0	-0.060	-0.013	70.783	0.044	0.044	0.000	0.000	0.000
114	A	329	SER	0	0.018	-0.001	73.115	0.025	0.025	0.000	0.000	0.000
115	A	330	TRP	0	0.001	-0.011	66.913	-0.003	-0.003	0.000	0.000	0.000
116	A	331	SER	0	0.000	0.006	71.999	-0.007	-0.007	0.000	0.000	0.000
117	A	332	GLU	-1	-0.884	-0.955	69.862	-4.442	-4.442	0.000	0.000	0.000
118	A	333	ASP	-1	-0.862	-0.942	70.049	-4.299	-4.299	0.000	0.000	0.000
119	A	334	ARG	1	0.833	0.938	68.987	4.463	4.463	0.000	0.000	0.000
120	A	335	PHE	0	0.015	-0.013	62.612	-0.084	-0.084	0.000	0.000	0.000
121	A	336	GLN	0	0.033	0.003	65.624	-0.127	-0.127	0.000	0.000	0.000
122	A	337	GLU	-1	-0.913	-0.945	66.397	-4.545	-4.545	0.000	0.000	0.000
123	A	338	ILE	0	-0.066	-0.036	61.825	-0.073	-0.073	0.000	0.000	0.000
124	A	339	LYS	1	0.963	0.986	61.092	4.867	4.867	0.000	0.000	0.000
125	A	340	ASN	0	-0.019	-0.006	61.547	-0.140	-0.140	0.000	0.000	0.000
126	A	341	ILE	0	0.013	0.009	62.027	-0.088	-0.088	0.000	0.000	0.000
127	A	342	VAL	0	0.007	0.010	57.560	-0.078	-0.078	0.000	0.000	0.000
128	A	343	SER	0	-0.013	-0.015	57.872	-0.145	-0.145	0.000	0.000	0.000
129	A	344	ASP	-1	-0.911	-0.960	57.806	-5.141	-5.141	0.000	0.000	0.000
130	A	345	PHE	0	-0.042	-0.029	53.519	-0.082	-0.082	0.000	0.000	0.000
131	A	346	LEU	0	-0.026	-0.036	52.752	-0.134	-0.134	0.000	0.000	0.000
132	A	347	ILE	0	-0.013	-0.002	52.903	-0.110	-0.110	0.000	0.000	0.000
133	A	348	LYS	1	0.893	0.963	54.235	5.019	5.019	0.000	0.000	0.000
134	A	349	MET	0	-0.050	-0.007	54.916	-0.049	-0.049	0.000	0.000	0.000
135	A	350	VAL	0	-0.029	-0.011	49.281	-0.145	-0.145	0.000	0.000	0.000
136	A	351	GLY	0	-0.002	-0.010	48.803	0.046	0.046	0.000	0.000	0.000
137	A	352	PHE	0	-0.060	-0.009	46.965	-0.076	-0.076	0.000	0.000	0.000
138	A	353	LYS	1	0.979	0.977	47.076	6.420	6.420	0.000	0.000	0.000
139	A	354	THR	0	0.044	0.004	51.746	-0.031	-0.031	0.000	0.000	0.000
140	A	355	SER	0	-0.009	-0.009	53.173	0.022	0.022	0.000	0.000	0.000
141	A	356	ASN	0	-0.001	0.014	47.918	-0.005	-0.005	0.000	0.000	0.000
142	A	357	VAL	0	-0.001	0.004	51.015	-0.078	-0.078	0.000	0.000	0.000
143	A	358	HIS	0	0.019	0.030	51.277	0.217	0.217	0.000	0.000	0.000
144	A	359	PHE	0	-0.014	-0.021	55.727	-0.022	-0.022	0.000	0.000	0.000
145	A	360	VAL	0	0.031	0.013	57.393	0.037	0.037	0.000	0.000	0.000
146	A	361	PRO	0	0.019	0.023	60.150	-0.025	-0.025	0.000	0.000	0.000
147	A	362	ILE	0	-0.023	-0.028	59.085	-0.027	-0.027	0.000	0.000	0.000
148	A	363	SER	0	0.045	-0.009	63.380	0.030	0.030	0.000	0.000	0.000
149	A	364	ALA	0	-0.048	-0.020	61.453	-0.016	-0.016	0.000	0.000	0.000
150	A	365	ILE	0	-0.010	0.008	62.784	-0.044	-0.044	0.000	0.000	0.000
151	A	366	SER	0	-0.004	-0.004	64.445	0.094	0.094	0.000	0.000	0.000
152	A	367	GLY	0	0.060	0.013	64.300	0.052	0.052	0.000	0.000	0.000
153	A	368	THR	0	-0.020	0.005	62.208	0.035	0.035	0.000	0.000	0.000
154	A	369	ASN	0	-0.015	-0.015	58.721	-0.029	-0.029	0.000	0.000	0.000
155	A	370	LEU	0	0.093	0.059	57.177	-0.101	-0.101	0.000	0.000	0.000
156	A	371	ILE	0	0.011	0.006	60.138	-0.001	-0.001	0.000	0.000	0.000
157	A	372	GLN	0	0.032	0.001	62.936	-0.058	-0.058	0.000	0.000	0.000
158	A	373	LYS	1	0.880	0.948	65.684	4.594	4.594	0.000	0.000	0.000
159	A	374	ASP	-1	-0.816	-0.894	67.995	-4.466	-4.466	0.000	0.000	0.000
160	A	375	SER	0	-0.104	-0.056	69.810	0.025	0.025	0.000	0.000	0.000
161	A	376	SER	0	0.027	0.002	69.697	0.064	0.064	0.000	0.000	0.000
162	A	377	ASP	-1	-0.905	-0.959	72.544	-4.096	-4.096	0.000	0.000	0.000
163	A	378	LEU	0	-0.013	0.001	66.240	0.003	0.003	0.000	0.000	0.000
164	A	379	TYR	0	-0.016	-0.007	64.997	-0.039	-0.039	0.000	0.000	0.000
165	A	380	LYS	1	0.897	0.962	70.712	4.049	4.049	0.000	0.000	0.000
166	A	381	TRP	0	0.013	0.006	67.127	-0.024	-0.024	0.000	0.000	0.000
167	A	382	TYR	0	-0.100	-0.086	61.558	-0.041	-0.041	0.000	0.000	0.000
168	A	383	LYS	1	0.974	0.961	66.277	4.444	4.444	0.000	0.000	0.000
169	A	384	GLY	0	-0.043	-0.004	62.383	-0.029	-0.029	0.000	0.000	0.000
170	A	385	PRO	0	0.045	0.034	57.856	0.053	0.053	0.000	0.000	0.000
171	A	386	THR	0	0.080	0.074	59.097	0.012	0.012	0.000	0.000	0.000
172	A	387	LEU	0	-0.013	-0.020	54.699	-0.064	-0.064	0.000	0.000	0.000
173	A	388	LEU	0	0.023	0.003	53.309	-0.091	-0.091	0.000	0.000	0.000
174	A	389	SER	0	0.013	0.020	53.881	-0.079	-0.079	0.000	0.000	0.000
175	A	390	ALA	0	-0.048	-0.025	54.388	-0.055	-0.055	0.000	0.000	0.000
176	A	391	LEU	0	-0.008	-0.004	50.194	-0.098	-0.098	0.000	0.000	0.000
177	A	392	ASP	-1	-0.900	-0.961	49.728	-5.983	-5.983	0.000	0.000	0.000
178	A	393	GLN	0	-0.064	-0.034	50.449	0.025	0.025	0.000	0.000	0.000
179	A	394	LEU	0	-0.043	-0.004	47.237	-0.050	-0.050	0.000	0.000	0.000
180	A	395	VAL	0	-0.022	-0.002	43.272	-0.035	-0.035	0.000	0.000	0.000
181	A	396	PRO	0	0.004	0.012	41.203	-0.100	-0.100	0.000	0.000	0.000
182	A	397	PRO	0	-0.023	-0.034	36.542	-0.027	-0.027	0.000	0.000	0.000
183	A	398	GLU	-1	-0.898	-0.939	37.105	-7.189	-7.189	0.000	0.000	0.000
184	A	399	LYS	1	0.938	0.974	35.943	7.481	7.481	0.000	0.000	0.000
185	A	400	PRO	0	0.003	-0.008	33.082	-0.268	-0.268	0.000	0.000	0.000
186	A	401	TYR	0	-0.001	-0.015	31.399	-0.241	-0.241	0.000	0.000	0.000
187	A	402	ARG	1	0.852	0.915	30.720	8.048	8.048	0.000	0.000	0.000
188	A	403	LYS	1	0.877	0.968	29.276	8.729	8.729	0.000	0.000	0.000
189	A	404	PRO	0	0.040	0.010	23.738	-0.077	-0.077	0.000	0.000	0.000
190	A	405	LEU	0	-0.016	0.010	22.194	0.159	0.159	0.000	0.000	0.000
191	A	406	ARG	1	0.793	0.887	21.872	11.339	11.339	0.000	0.000	0.000
192	A	407	LEU	0	0.009	0.023	23.904	0.445	0.445	0.000	0.000	0.000
193	A	408	SER	0	-0.053	-0.030	24.240	-0.490	-0.490	0.000	0.000	0.000
194	A	409	ILE	0	0.009	0.017	21.281	0.248	0.248	0.000	0.000	0.000
195	A	410	ASP	-1	-0.948	-0.994	25.883	-9.549	-9.549	0.000	0.000	0.000
196	A	411	ASP	-1	-0.888	-0.957	27.951	-10.186	-10.186	0.000	0.000	0.000
197	A	412	VAL	0	-0.033	-0.017	21.770	-0.225	-0.225	0.000	0.000	0.000
198	A	413	TYR	0	-0.020	0.000	25.232	0.074	0.074	0.000	0.000	0.000
199	A	414	ARG	1	0.974	0.989	18.973	13.901	13.901	0.000	0.000	0.000
200	A	415	SER	0	0.017	-0.004	24.809	0.669	0.669	0.000	0.000	0.000
201	A	416	PRO	0	-0.005	-0.014	25.176	-0.389	-0.389	0.000	0.000	0.000
202	A	417	ARG	1	0.918	0.967	23.171	10.992	10.992	0.000	0.000	0.000
203	A	418	SER	0	0.006	0.010	22.091	-0.152	-0.152	0.000	0.000	0.000
204	A	419	VAL	0	0.016	0.029	19.368	0.357	0.357	0.000	0.000	0.000
205	A	420	THR	0	0.011	0.008	22.483	-0.109	-0.109	0.000	0.000	0.000
206	A	421	VAL	0	0.011	0.007	22.306	-0.206	-0.206	0.000	0.000	0.000
207	A	422	THR	0	0.032	0.022	25.604	0.204	0.204	0.000	0.000	0.000
208	A	423	GLY	0	0.067	0.035	28.187	-0.277	-0.277	0.000	0.000	0.000
209	A	424	ARG	1	0.886	0.964	29.275	8.957	8.957	0.000	0.000	0.000
210	A	425	VAL	0	0.009	0.012	28.198	-0.436	-0.436	0.000	0.000	0.000
211	A	426	GLU	-1	-0.808	-0.900	28.240	-9.054	-9.054	0.000	0.000	0.000
212	A	427	ALA	0	-0.046	-0.036	28.326	0.304	0.304	0.000	0.000	0.000
213	A	428	GLY	0	0.011	0.029	27.585	-0.378	-0.378	0.000	0.000	0.000
214	A	429	ASN	0	-0.029	-0.038	27.270	0.222	0.222	0.000	0.000	0.000
215	A	430	VAL	0	0.022	0.020	24.322	-0.367	-0.367	0.000	0.000	0.000
216	A	431	GLN	0	0.028	-0.018	25.760	0.478	0.478	0.000	0.000	0.000
217	A	432	VAL	0	-0.005	-0.006	25.456	-0.401	-0.401	0.000	0.000	0.000
218	A	433	ASN	0	-0.075	-0.050	23.476	-0.183	-0.183	0.000	0.000	0.000
219	A	434	GLN	0	0.090	0.064	21.285	0.171	0.171	0.000	0.000	0.000
220	A	435	VAL	0	0.027	0.017	15.497	-0.265	-0.265	0.000	0.000	0.000
221	A	436	LEU	0	-0.065	-0.025	18.098	0.454	0.454	0.000	0.000	0.000
222	A	437	TYR	0	0.005	-0.015	11.222	-0.313	-0.313	0.000	0.000	0.000
223	A	438	ASP	-1	-0.773	-0.901	14.737	-14.920	-14.920	0.000	0.000	0.000
224	A	439	VAL	0	-0.018	-0.017	14.218	-1.047	-1.047	0.000	0.000	0.000
225	A	440	SER	0	-0.066	-0.037	14.343	-0.986	-0.986	0.000	0.000	0.000
226	A	441	SER	0	-0.058	-0.025	13.122	-0.817	-0.817	0.000	0.000	0.000
227	A	442	GLN	0	-0.179	-0.103	9.190	-2.768	-2.768	0.000	0.000	0.000
228	A	443	GLU	-1	-0.826	-0.892	9.258	-28.012	-28.012	0.000	0.000	0.000
229	A	444	ASP	-1	-0.833	-0.886	11.315	-19.123	-19.123	0.000	0.000	0.000
230	A	445	ALA	0	0.060	0.023	13.741	-0.140	-0.140	0.000	0.000	0.000
231	A	446	TYR	0	0.011	0.014	14.944	0.606	0.606	0.000	0.000	0.000
232	A	447	VAL	0	0.004	0.016	19.422	0.171	0.171	0.000	0.000	0.000
233	A	448	LYS	1	0.896	0.951	21.901	12.341	12.341	0.000	0.000	0.000
234	A	449	ASN	0	-0.016	-0.031	24.923	0.449	0.449	0.000	0.000	0.000
235	A	450	VAL	0	0.041	0.007	27.544	-0.315	-0.315	0.000	0.000	0.000
236	A	451	ILE	0	0.008	0.040	29.911	0.282	0.282	0.000	0.000	0.000
237	A	452	ARG	1	0.850	0.891	32.765	7.933	7.933	0.000	0.000	0.000
238	A	453	ASN	0	-0.003	-0.017	34.379	-0.157	-0.157	0.000	0.000	0.000
239	A	454	SER	0	-0.017	0.003	37.387	0.047	0.047	0.000	0.000	0.000
240	A	455	ASP	-1	-0.849	-0.934	37.443	-7.736	-7.736	0.000	0.000	0.000
241	A	456	PRO	0	-0.054	-0.014	36.837	0.077	0.077	0.000	0.000	0.000
242	A	457	SER	0	0.001	0.000	36.595	-0.162	-0.162	0.000	0.000	0.000
243	A	458	SER	0	-0.052	-0.024	34.033	0.043	0.043	0.000	0.000	0.000
244	A	459	THR	0	0.037	0.012	31.647	-0.133	-0.133	0.000	0.000	0.000
245	A	460	TRP	0	-0.027	-0.006	30.113	-0.296	-0.296	0.000	0.000	0.000
246	A	461	ALA	0	-0.016	-0.006	30.220	0.263	0.263	0.000	0.000	0.000
247	A	462	VAL	0	-0.029	-0.029	30.548	-0.254	-0.254	0.000	0.000	0.000
248	A	463	ALA	0	-0.029	-0.023	31.613	0.070	0.070	0.000	0.000	0.000
249	A	464	GLY	0	-0.062	-0.028	32.474	0.254	0.254	0.000	0.000	0.000
250	A	465	ASP	-1	-0.764	-0.862	33.238	-8.149	-8.149	0.000	0.000	0.000
251	A	466	THR	0	-0.012	-0.006	32.574	-0.232	-0.232	0.000	0.000	0.000
252	A	467	VAL	0	-0.026	-0.021	28.041	0.068	0.068	0.000	0.000	0.000
253	A	468	THR	0	0.009	0.000	29.547	-0.123	-0.123	0.000	0.000	0.000
254	A	469	LEU	0	-0.013	-0.005	24.238	0.091	0.091	0.000	0.000	0.000
255	A	470	GLN	0	-0.006	-0.009	24.992	0.086	0.086	0.000	0.000	0.000
256	A	471	LEU	0	0.023	0.006	19.801	0.004	0.004	0.000	0.000	0.000
257	A	472	ALA	0	-0.048	-0.047	19.058	0.014	0.014	0.000	0.000	0.000
258	A	473	ASP	-1	-0.939	-0.962	14.036	-16.613	-16.613	0.000	0.000	0.000
259	A	474	ILE	0	0.034	0.031	13.961	-1.013	-1.013	0.000	0.000	0.000
260	A	475	GLU	-1	-0.953	-0.982	14.350	-18.260	-18.260	0.000	0.000	0.000
261	A	476	VAL	0	-0.034	-0.037	16.211	-0.022	-0.022	0.000	0.000	0.000
262	A	477	ASN	0	-0.056	-0.026	15.340	-0.248	-0.248	0.000	0.000	0.000
263	A	478	GLN	0	-0.041	-0.016	10.116	0.180	0.180	0.000	0.000	0.000
264	A	479	LEU	0	0.084	0.051	15.591	-0.075	-0.075	0.000	0.000	0.000
265	A	480	ARG	1	0.924	0.968	18.697	14.468	14.468	0.000	0.000	0.000
266	A	481	PRO	0	0.025	0.005	21.582	0.006	0.006	0.000	0.000	0.000
267	A	482	GLY	0	-0.105	-0.049	24.675	-0.079	-0.079	0.000	0.000	0.000
268	A	483	ASP	-1	-0.815	-0.907	19.178	-14.736	-14.736	0.000	0.000	0.000
269	A	484	ILE	0	-0.061	-0.040	21.250	0.611	0.611	0.000	0.000	0.000
270	A	485	LEU	0	0.035	0.013	19.143	-0.555	-0.555	0.000	0.000	0.000
271	A	486	SER	0	-0.070	-0.036	18.470	0.632	0.632	0.000	0.000	0.000
272	A	487	ASN	0	0.096	0.056	18.331	-0.498	-0.498	0.000	0.000	0.000
273	A	488	TYR	0	-0.055	-0.076	10.888	-0.287	-0.287	0.000	0.000	0.000
274	A	489	GLU	-1	-0.891	-0.946	15.802	-13.611	-13.611	0.000	0.000	0.000
275	A	490	ASN	0	-0.057	-0.031	18.841	0.323	0.323	0.000	0.000	0.000
276	A	491	PRO	0	0.064	0.063	15.846	0.410	0.410	0.000	0.000	0.000
277	A	492	VAL	0	-0.004	-0.014	18.425	0.450	0.450	0.000	0.000	0.000
278	A	493	ARG	1	0.953	0.971	18.040	12.432	12.432	0.000	0.000	0.000
279	A	494	ARG	1	0.960	0.995	12.780	20.134	20.134	0.000	0.000	0.000
280	A	495	VAL	0	-0.049	-0.030	18.791	-0.436	-0.436	0.000	0.000	0.000
281	A	496	ARG	1	0.978	1.009	19.111	14.613	14.613	0.000	0.000	0.000
282	A	497	SER	0	-0.056	-0.032	23.013	0.492	0.492	0.000	0.000	0.000
283	A	498	PHE	0	0.042	0.026	25.983	-0.188	-0.188	0.000	0.000	0.000
284	A	499	VAL	0	0.031	0.011	28.537	0.207	0.207	0.000	0.000	0.000
285	A	500	ALA	0	0.011	0.007	32.082	-0.057	-0.057	0.000	0.000	0.000
286	A	501	GLU	-1	-0.918	-0.959	34.659	-7.476	-7.476	0.000	0.000	0.000
287	A	502	ILE	0	-0.019	-0.009	37.222	0.009	0.009	0.000	0.000	0.000
288	A	503	GLN	0	-0.015	-0.019	39.581	0.104	0.104	0.000	0.000	0.000
289	A	504	THR	0	-0.046	0.019	42.895	-0.121	-0.121	0.000	0.000	0.000
290	A	505	PHE	0	0.024	-0.006	42.831	0.168	0.168	0.000	0.000	0.000
291	A	506	ASP	-1	-0.870	-0.947	47.407	-6.024	-6.024	0.000	0.000	0.000
292	A	507	ILE	0	-0.083	-0.033	45.389	-0.107	-0.107	0.000	0.000	0.000
293	A	508	HIS	0	0.054	0.024	47.956	0.109	0.109	0.000	0.000	0.000
294	A	509	GLY	0	0.023	0.025	47.205	0.072	0.072	0.000	0.000	0.000
295	A	510	PRO	0	0.020	0.014	46.204	-0.115	-0.115	0.000	0.000	0.000
296	A	511	ILE	0	0.027	0.020	39.845	-0.101	-0.101	0.000	0.000	0.000
297	A	512	LEU	0	0.033	0.010	41.018	0.078	0.078	0.000	0.000	0.000
298	A	513	SER	0	-0.025	-0.019	38.545	-0.292	-0.292	0.000	0.000	0.000
299	A	514	GLY	0	0.006	-0.001	35.217	0.024	0.024	0.000	0.000	0.000
300	A	515	SER	0	-0.051	-0.013	35.614	-0.035	-0.035	0.000	0.000	0.000
301	A	516	THR	0	0.035	0.013	32.544	-0.271	-0.271	0.000	0.000	0.000
302	A	517	LEU	0	-0.074	-0.038	34.058	0.306	0.306	0.000	0.000	0.000
303	A	518	VAL	0	0.052	0.031	32.671	-0.325	-0.325	0.000	0.000	0.000
304	A	519	LEU	0	-0.022	-0.006	29.555	0.305	0.305	0.000	0.000	0.000
305	A	520	HIS	0	0.009	-0.010	31.910	-0.166	-0.166	0.000	0.000	0.000
306	A	521	LEU	0	0.015	0.005	28.935	0.209	0.209	0.000	0.000	0.000
307	A	522	GLY	0	0.023	0.020	29.709	0.218	0.218	0.000	0.000	0.000
308	A	523	ARG	1	0.973	0.964	28.240	10.449	10.449	0.000	0.000	0.000
309	A	524	THR	0	-0.056	-0.002	26.119	-0.152	-0.152	0.000	0.000	0.000
310	A	525	VAL	0	-0.006	-0.013	28.152	0.335	0.335	0.000	0.000	0.000
311	A	526	THR	0	0.005	0.010	25.944	-0.163	-0.163	0.000	0.000	0.000
312	A	527	SER	0	0.042	0.027	28.580	0.499	0.499	0.000	0.000	0.000
313	A	528	VAL	0	-0.010	-0.004	28.497	-0.426	-0.426	0.000	0.000	0.000
314	A	529	SER	0	0.015	0.006	30.024	0.347	0.347	0.000	0.000	0.000
315	A	530	LEU	0	0.006	0.024	32.061	-0.156	-0.156	0.000	0.000	0.000
316	A	531	LYS	1	0.968	0.976	33.363	9.209	9.209	0.000	0.000	0.000
317	A	532	ILE	0	-0.021	-0.031	35.854	-0.035	-0.035	0.000	0.000	0.000
318	A	533	VAL	0	-0.037	0.008	36.248	-0.048	-0.048	0.000	0.000	0.000
319	A	534	THR	0	-0.036	-0.036	39.188	0.243	0.243	0.000	0.000	0.000
320	A	535	VAL	0	0.036	0.016	42.393	-0.061	-0.061	0.000	0.000	0.000
321	A	536	ASN	0	0.027	0.021	45.038	-0.106	-0.106	0.000	0.000	0.000
322	A	537	ASN	0	-0.035	-0.036	45.417	0.000	0.000	0.000	0.000	0.000
323	A	538	LYS	1	0.961	1.000	46.482	5.995	5.995	0.000	0.000	0.000
324	A	539	ARG	1	1.029	1.010	43.880	6.868	6.868	0.000	0.000	0.000
325	A	540	SER	0	-0.010	-0.013	44.740	0.174	0.174	0.000	0.000	0.000
326	A	541	ARG	1	0.960	0.985	40.937	7.265	7.265	0.000	0.000	0.000
327	A	542	HIS	0	0.039	0.017	44.527	-0.172	-0.172	0.000	0.000	0.000
328	A	543	ILE	0	-0.015	-0.001	42.274	0.123	0.123	0.000	0.000	0.000
329	A	544	ALA	0	-0.017	-0.012	45.496	-0.041	-0.041	0.000	0.000	0.000
330	A	545	SER	0	0.095	0.030	47.696	-0.136	-0.136	0.000	0.000	0.000
331	A	546	ARG	1	0.790	0.901	49.044	6.378	6.378	0.000	0.000	0.000
332	A	547	LYS	1	0.892	0.940	47.197	6.350	6.350	0.000	0.000	0.000
333	A	548	ARG	1	1.032	1.015	44.379	6.423	6.423	0.000	0.000	0.000
334	A	549	ALA	0	-0.030	-0.018	41.438	0.087	0.087	0.000	0.000	0.000
335	A	550	LEU	0	0.015	0.047	36.677	-0.105	-0.105	0.000	0.000	0.000
336	A	551	VAL	0	-0.011	-0.032	35.299	0.062	0.062	0.000	0.000	0.000
337	A	552	ARG	1	0.973	0.984	27.580	10.552	10.552	0.000	0.000	0.000
338	A	553	ILE	0	0.001	0.007	30.377	0.099	0.099	0.000	0.000	0.000
339	A	554	SER	0	-0.030	-0.025	27.400	-0.403	-0.403	0.000	0.000	0.000
340	A	555	PHE	0	0.028	0.017	24.486	0.313	0.313	0.000	0.000	0.000
341	A	556	LEU	0	-0.058	-0.051	25.238	-0.306	-0.306	0.000	0.000	0.000
342	A	557	ASP	-1	-0.876	-0.935	23.280	-12.946	-12.946	0.000	0.000	0.000
343	A	558	GLY	0	-0.060	-0.033	19.924	-0.639	-0.639	0.000	0.000	0.000
344	A	559	LEU	0	-0.096	-0.053	16.317	0.577	0.577	0.000	0.000	0.000
345	A	560	PHE	0	0.092	0.039	20.076	-0.239	-0.239	0.000	0.000	0.000
346	A	561	PRO	0	0.037	0.026	19.940	0.035	0.035	0.000	0.000	0.000
347	A	562	LEU	0	-0.028	-0.017	21.683	0.492	0.492	0.000	0.000	0.000
348	A	563	CYS	0	-0.018	-0.006	24.206	-0.308	-0.308	0.000	0.000	0.000
349	A	564	LEU	0	0.054	0.027	26.790	0.099	0.099	0.000	0.000	0.000
350	A	565	ALA	0	-0.018	-0.019	29.880	0.000	0.000	0.000	0.000	0.000
351	A	566	GLU	-1	-0.990	-0.989	32.714	-8.429	-8.429	0.000	0.000	0.000
352	A	567	GLU	-1	-0.950	-0.968	27.756	-9.491	-9.491	0.000	0.000	0.000
353	A	568	CYS	0	-0.052	-0.026	28.229	0.092	0.092	0.000	0.000	0.000
354	A	569	PRO	0	0.100	0.050	31.316	-0.131	-0.131	0.000	0.000	0.000
355	A	570	ALA	0	-0.001	-0.021	31.980	-0.034	-0.034	0.000	0.000	0.000
356	A	571	LEU	0	0.011	-0.010	26.739	-0.152	-0.152	0.000	0.000	0.000
357	A	572	GLY	0	-0.016	0.002	29.113	-0.280	-0.280	0.000	0.000	0.000
358	A	573	ARG	1	0.785	0.888	31.441	8.087	8.087	0.000	0.000	0.000
359	A	574	PHE	0	0.001	0.013	32.607	-0.148	-0.148	0.000	0.000	0.000
360	A	575	ILE	0	0.002	-0.001	34.600	0.271	0.271	0.000	0.000	0.000
361	A	576	LEU	0	-0.003	-0.016	34.692	-0.270	-0.270	0.000	0.000	0.000
362	A	577	ARG	1	0.925	0.952	37.243	8.234	8.234	0.000	0.000	0.000
363	A	578	ARG	1	0.870	0.935	37.714	7.095	7.095	0.000	0.000	0.000
364	A	579	SER	0	0.033	0.022	38.548	-0.116	-0.116	0.000	0.000	0.000
365	A	580	GLY	0	0.028	0.010	39.788	-0.155	-0.155	0.000	0.000	0.000
366	A	581	ASP	-1	-0.915	-0.949	42.319	-6.979	-6.979	0.000	0.000	0.000
367	A	582	THR	0	-0.066	-0.036	41.350	-0.188	-0.188	0.000	0.000	0.000
368	A	583	VAL	0	-0.019	-0.021	40.836	0.169	0.169	0.000	0.000	0.000
369	A	584	ALA	0	-0.003	-0.008	40.182	0.122	0.122	0.000	0.000	0.000
370	A	585	ALA	0	0.033	0.025	38.733	-0.140	-0.140	0.000	0.000	0.000
371	A	586	GLY	0	0.054	0.032	37.547	0.165	0.165	0.000	0.000	0.000
372	A	587	ILE	0	-0.021	0.017	35.060	-0.175	-0.175	0.000	0.000	0.000
373	A	588	VAL	0	-0.032	-0.009	28.783	0.049	0.049	0.000	0.000	0.000
374	A	589	LYS	1	0.930	0.939	32.258	8.066	8.066	0.000	0.000	0.000
375	A	590	GLU	-1	-0.896	-0.935	29.755	-9.442	-9.442	0.000	0.000	0.000
376	A	591	LEU	0	0.011	0.002	23.827	-0.159	-0.159	0.000	0.000	0.000
377	A	592	CYS	0	-0.060	-0.012	21.999	0.013	0.013	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:155:LYS)