FMO DATABASE

FMODB ID: 37QLL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5937286.303841
FMO2-HF: Nuclear repulsion	5792056.169103
FMO2-HF: Total energy	-145230.134738
FMO2-MP2: Total energy	-145658.590119

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.
-40.452	-39.086	-0.016	-0.647	-0.704	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 : 0.934

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	-0.012	-0.008	3.859	-3.830	-2.464	-0.016	-0.647	-0.704
4	A	158	ASN	0	-0.004	0.007	6.668	-0.239	-0.239	0.000	0.000	0.000
5	A	159	PRO	0	-0.014	0.012	9.662	0.136	0.136	0.000	0.000	0.000
6	A	160	THR	0	-0.028	-0.005	13.258	-0.405	-0.405	0.000	0.000	0.000
7	A	161	ASP	-1	-0.822	-0.937	15.337	-13.089	-13.089	0.000	0.000	0.000
8	A	162	LEU	0	-0.011	-0.007	19.027	0.052	0.052	0.000	0.000	0.000
9	A	163	VAL	0	-0.022	-0.010	22.120	0.024	0.024	0.000	0.000	0.000
10	A	164	SER	0	-0.047	-0.030	25.375	0.215	0.215	0.000	0.000	0.000
11	A	165	VAL	0	0.023	0.015	27.473	0.192	0.192	0.000	0.000	0.000
12	A	166	PRO	0	-0.005	0.019	28.691	-0.279	-0.279	0.000	0.000	0.000
13	A	167	GLU	-1	-0.808	-0.926	30.347	-8.253	-8.253	0.000	0.000	0.000
14	A	168	ILE	0	0.005	0.030	32.085	0.166	0.166	0.000	0.000	0.000
15	A	169	PHE	0	-0.013	-0.020	35.547	0.208	0.208	0.000	0.000	0.000
16	A	170	GLU	-1	-0.753	-0.862	37.299	-7.396	-7.396	0.000	0.000	0.000
17	A	171	GLN	0	-0.013	0.010	39.443	0.112	0.112	0.000	0.000	0.000
18	A	172	SER	0	-0.011	0.000	41.288	0.213	0.213	0.000	0.000	0.000
19	A	173	ASN	0	-0.029	-0.030	42.911	-0.051	-0.051	0.000	0.000	0.000
20	A	174	PRO	0	0.005	0.041	40.095	0.130	0.130	0.000	0.000	0.000
21	A	175	LYS	1	0.854	0.924	43.129	6.179	6.179	0.000	0.000	0.000
22	A	176	PRO	0	-0.018	-0.005	41.391	-0.130	-0.130	0.000	0.000	0.000
23	A	177	VAL	0	0.049	0.020	40.099	0.133	0.133	0.000	0.000	0.000
24	A	178	VAL	0	-0.039	-0.032	40.943	-0.171	-0.171	0.000	0.000	0.000
25	A	179	HIS	0	0.007	0.008	38.922	0.055	0.055	0.000	0.000	0.000
26	A	180	LEU	0	0.064	0.036	42.574	0.009	0.009	0.000	0.000	0.000
27	A	181	VAL	0	-0.013	-0.006	44.625	-0.105	-0.105	0.000	0.000	0.000
28	A	182	VAL	0	0.039	0.031	46.374	0.077	0.077	0.000	0.000	0.000
29	A	183	THR	0	-0.051	-0.029	49.272	0.019	0.019	0.000	0.000	0.000
30	A	184	GLY	0	0.036	-0.007	51.747	0.087	0.087	0.000	0.000	0.000
31	A	185	HIS	0	-0.012	-0.001	55.361	-0.072	-0.072	0.000	0.000	0.000
32	A	186	VAL	0	0.021	0.010	57.086	-0.037	-0.037	0.000	0.000	0.000
33	A	187	ASP	-1	-0.813	-0.906	58.919	-4.957	-4.957	0.000	0.000	0.000
34	A	188	SER	0	-0.090	-0.022	58.509	0.075	0.075	0.000	0.000	0.000
35	A	189	GLY	0	0.033	0.009	60.332	-0.022	-0.022	0.000	0.000	0.000
36	A	190	LYS	1	0.893	0.958	53.094	5.769	5.769	0.000	0.000	0.000
37	A	191	SER	0	0.053	0.006	56.326	-0.072	-0.072	0.000	0.000	0.000
38	A	192	THR	0	-0.012	-0.002	57.360	-0.015	-0.015	0.000	0.000	0.000
39	A	193	MET	0	-0.013	-0.007	54.935	0.055	0.055	0.000	0.000	0.000
40	A	194	LEU	0	0.018	0.016	52.066	0.006	0.006	0.000	0.000	0.000
41	A	195	GLY	0	0.032	0.020	55.647	-0.016	-0.016	0.000	0.000	0.000
42	A	196	ARG	1	0.821	0.902	57.849	4.843	4.843	0.000	0.000	0.000
43	A	197	ILE	0	-0.007	-0.006	54.434	0.047	0.047	0.000	0.000	0.000
44	A	198	MET	0	-0.037	-0.015	52.044	-0.012	-0.012	0.000	0.000	0.000
45	A	199	PHE	0	-0.010	-0.011	56.275	0.022	0.022	0.000	0.000	0.000
46	A	200	GLU	-1	-0.769	-0.869	59.918	-4.882	-4.882	0.000	0.000	0.000
47	A	201	LEU	0	-0.066	-0.034	53.900	0.027	0.027	0.000	0.000	0.000
48	A	202	GLY	0	-0.024	0.006	57.537	-0.046	-0.046	0.000	0.000	0.000
49	A	203	GLU	-1	-0.970	-0.973	58.931	-4.747	-4.747	0.000	0.000	0.000
50	A	204	ILE	0	-0.063	-0.033	58.846	-0.079	-0.079	0.000	0.000	0.000
51	A	259	ILE	0	-0.036	-0.027	42.873	0.020	0.020	0.000	0.000	0.000
52	A	260	GLY	0	-0.017	0.004	46.287	0.066	0.066	0.000	0.000	0.000
53	A	261	ASP	-1	-0.898	-0.962	45.277	-6.786	-6.786	0.000	0.000	0.000
54	A	262	ALA	0	0.047	0.016	48.460	0.135	0.135	0.000	0.000	0.000
55	A	263	PRO	0	-0.013	0.014	49.098	-0.103	-0.103	0.000	0.000	0.000
56	A	264	GLY	0	0.061	0.021	50.438	0.128	0.128	0.000	0.000	0.000
57	A	265	HIS	0	-0.097	-0.070	50.796	0.085	0.085	0.000	0.000	0.000
58	A	266	ARG	1	0.864	0.939	46.640	6.130	6.130	0.000	0.000	0.000
59	A	267	ASP	-1	-0.799	-0.892	45.003	-6.271	-6.271	0.000	0.000	0.000
60	A	268	PHE	0	-0.045	-0.028	45.186	-0.162	-0.162	0.000	0.000	0.000
61	A	269	ILE	0	0.058	0.047	41.079	0.044	0.044	0.000	0.000	0.000
62	A	270	SER	0	-0.047	-0.019	44.390	-0.007	-0.007	0.000	0.000	0.000
63	A	271	GLY	0	0.056	0.018	43.709	-0.048	-0.048	0.000	0.000	0.000
64	A	272	MET	0	-0.065	-0.045	43.703	0.170	0.170	0.000	0.000	0.000
65	A	273	ILE	0	0.018	-0.006	40.787	-0.195	-0.195	0.000	0.000	0.000
66	A	274	ALA	0	-0.022	0.010	43.514	0.122	0.122	0.000	0.000	0.000
67	A	282	ALA	0	-0.059	-0.037	35.629	0.045	0.045	0.000	0.000	0.000
68	A	283	VAL	0	0.029	0.022	37.610	-0.037	-0.037	0.000	0.000	0.000
69	A	284	LEU	0	-0.046	-0.011	38.470	-0.100	-0.100	0.000	0.000	0.000
70	A	285	VAL	0	0.019	0.022	41.634	0.022	0.022	0.000	0.000	0.000
71	A	286	VAL	0	-0.057	-0.032	45.284	-0.065	-0.065	0.000	0.000	0.000
72	A	287	ASP	-1	-0.807	-0.905	47.935	-5.847	-5.847	0.000	0.000	0.000
73	A	288	SER	0	-0.045	-0.006	51.607	0.000	0.000	0.000	0.000	0.000
74	A	289	SER	0	0.005	0.007	53.950	0.097	0.097	0.000	0.000	0.000
75	A	290	GLN	0	-0.004	-0.036	57.182	0.052	0.052	0.000	0.000	0.000
76	A	291	ASN	0	0.077	0.030	60.362	0.049	0.049	0.000	0.000	0.000
77	A	292	ASN	0	-0.038	-0.018	64.029	0.016	0.016	0.000	0.000	0.000
78	A	293	PHE	0	0.063	0.043	64.258	0.022	0.022	0.000	0.000	0.000
79	A	294	GLU	-1	-0.843	-0.927	69.552	-4.396	-4.396	0.000	0.000	0.000
80	A	295	ARG	1	0.714	0.850	61.701	4.940	4.940	0.000	0.000	0.000
81	A	296	GLY	0	0.007	0.018	66.325	-0.060	-0.060	0.000	0.000	0.000
82	A	297	PHE	0	0.021	0.013	65.922	-0.072	-0.072	0.000	0.000	0.000
83	A	298	LEU	0	-0.024	-0.042	61.534	-0.107	-0.107	0.000	0.000	0.000
84	A	299	GLU	-1	-0.721	-0.872	58.833	-5.189	-5.189	0.000	0.000	0.000
85	A	300	ASN	0	-0.040	0.012	59.407	-0.108	-0.108	0.000	0.000	0.000
86	A	301	GLY	0	0.055	0.049	57.834	0.039	0.039	0.000	0.000	0.000
87	A	302	GLN	0	-0.004	-0.015	52.573	-0.049	-0.049	0.000	0.000	0.000
88	A	303	THR	0	0.036	0.023	52.202	-0.068	-0.068	0.000	0.000	0.000
89	A	304	ARG	1	0.861	0.923	52.656	5.349	5.349	0.000	0.000	0.000
90	A	305	GLU	-1	-0.775	-0.890	48.154	-6.524	-6.524	0.000	0.000	0.000
91	A	306	HIS	0	0.023	0.020	48.071	-0.065	-0.065	0.000	0.000	0.000
92	A	307	ALA	0	0.038	0.021	47.665	-0.118	-0.118	0.000	0.000	0.000
93	A	308	TYR	0	0.013	-0.008	47.879	-0.040	-0.040	0.000	0.000	0.000
94	A	309	LEU	0	-0.014	0.007	41.903	-0.129	-0.129	0.000	0.000	0.000
95	A	310	LEU	0	0.018	-0.011	43.250	-0.172	-0.172	0.000	0.000	0.000
96	A	311	ARG	1	0.812	0.908	43.513	6.228	6.228	0.000	0.000	0.000
97	A	312	ALA	0	-0.012	-0.003	42.186	-0.098	-0.098	0.000	0.000	0.000
98	A	313	LEU	0	-0.056	-0.011	37.891	-0.241	-0.241	0.000	0.000	0.000
99	A	314	GLY	0	-0.002	-0.027	39.005	0.026	0.026	0.000	0.000	0.000
100	A	315	ILE	0	-0.033	0.001	39.727	0.070	0.070	0.000	0.000	0.000
101	A	316	SER	0	0.030	0.008	43.119	0.026	0.026	0.000	0.000	0.000
102	A	317	GLU	-1	-0.860	-0.923	45.506	-6.092	-6.092	0.000	0.000	0.000
103	A	318	ILE	0	-0.022	-0.003	47.782	-0.074	-0.074	0.000	0.000	0.000
104	A	319	VAL	0	0.021	0.002	50.492	0.083	0.083	0.000	0.000	0.000
105	A	320	VAL	0	-0.027	-0.025	53.347	-0.041	-0.041	0.000	0.000	0.000
106	A	321	SER	0	0.027	0.012	56.274	0.104	0.104	0.000	0.000	0.000
107	A	322	VAL	0	-0.042	-0.026	58.366	-0.011	-0.011	0.000	0.000	0.000
108	A	323	ASN	0	0.023	-0.004	60.618	0.120	0.120	0.000	0.000	0.000
109	A	324	LYS	1	0.907	0.959	63.257	4.845	4.845	0.000	0.000	0.000
110	A	325	LEU	0	0.034	0.010	65.993	0.046	0.046	0.000	0.000	0.000
111	A	326	ASP	-1	-0.786	-0.849	68.704	-4.483	-4.483	0.000	0.000	0.000
112	A	327	LEU	0	-0.021	-0.021	69.530	0.069	0.069	0.000	0.000	0.000
113	A	328	MET	0	-0.052	-0.006	70.983	0.050	0.050	0.000	0.000	0.000
114	A	329	SER	0	0.026	0.015	73.150	0.020	0.020	0.000	0.000	0.000
115	A	330	TRP	0	-0.008	-0.017	66.842	-0.009	-0.009	0.000	0.000	0.000
116	A	331	SER	0	0.001	-0.006	72.034	-0.010	-0.010	0.000	0.000	0.000
117	A	332	GLU	-1	-0.866	-0.946	69.737	-4.460	-4.460	0.000	0.000	0.000
118	A	333	ASP	-1	-0.892	-0.959	70.081	-4.274	-4.274	0.000	0.000	0.000
119	A	334	ARG	1	0.780	0.878	68.334	4.486	4.486	0.000	0.000	0.000
120	A	335	PHE	0	0.022	-0.008	62.832	-0.082	-0.082	0.000	0.000	0.000
121	A	336	GLN	0	0.025	0.015	65.656	-0.152	-0.152	0.000	0.000	0.000
122	A	337	GLU	-1	-0.883	-0.915	66.429	-4.563	-4.563	0.000	0.000	0.000
123	A	338	ILE	0	-0.023	-0.016	62.160	-0.073	-0.073	0.000	0.000	0.000
124	A	339	LYS	1	0.917	0.960	61.436	4.762	4.762	0.000	0.000	0.000
125	A	340	ASN	0	-0.025	-0.001	61.579	-0.141	-0.141	0.000	0.000	0.000
126	A	341	ILE	0	0.012	0.017	62.058	-0.086	-0.086	0.000	0.000	0.000
127	A	342	VAL	0	0.024	0.017	57.640	-0.082	-0.082	0.000	0.000	0.000
128	A	343	SER	0	-0.031	-0.041	57.904	-0.140	-0.140	0.000	0.000	0.000
129	A	344	ASP	-1	-0.838	-0.909	57.836	-5.111	-5.111	0.000	0.000	0.000
130	A	345	PHE	0	-0.042	-0.025	53.352	-0.073	-0.073	0.000	0.000	0.000
131	A	346	LEU	0	-0.008	-0.021	52.571	-0.129	-0.129	0.000	0.000	0.000
132	A	347	ILE	0	0.008	0.010	52.933	-0.107	-0.107	0.000	0.000	0.000
133	A	348	LYS	1	0.805	0.897	54.264	4.975	4.975	0.000	0.000	0.000
134	A	349	MET	0	-0.053	-0.006	54.856	-0.065	-0.065	0.000	0.000	0.000
135	A	350	VAL	0	-0.048	-0.028	49.292	-0.140	-0.140	0.000	0.000	0.000
136	A	351	GLY	0	0.029	0.011	48.830	0.051	0.051	0.000	0.000	0.000
137	A	352	PHE	0	-0.067	-0.003	47.054	-0.071	-0.071	0.000	0.000	0.000
138	A	353	LYS	1	0.983	0.987	47.350	6.400	6.400	0.000	0.000	0.000
139	A	354	THR	0	0.036	-0.003	51.774	-0.032	-0.032	0.000	0.000	0.000
140	A	355	SER	0	0.003	0.004	51.777	0.046	0.046	0.000	0.000	0.000
141	A	356	ASN	0	-0.084	-0.051	48.663	-0.043	-0.043	0.000	0.000	0.000
142	A	357	VAL	0	0.008	0.011	51.046	-0.080	-0.080	0.000	0.000	0.000
143	A	358	HIS	0	-0.004	0.018	51.099	0.220	0.220	0.000	0.000	0.000
144	A	359	PHE	0	0.002	-0.010	55.759	-0.022	-0.022	0.000	0.000	0.000
145	A	360	VAL	0	0.018	0.007	57.355	0.038	0.038	0.000	0.000	0.000
146	A	361	PRO	0	0.005	0.027	60.184	-0.026	-0.026	0.000	0.000	0.000
147	A	362	ILE	0	-0.031	-0.032	59.036	-0.031	-0.031	0.000	0.000	0.000
148	A	363	SER	0	0.005	-0.037	63.416	0.020	0.020	0.000	0.000	0.000
149	A	364	ALA	0	-0.003	-0.005	61.460	-0.020	-0.020	0.000	0.000	0.000
150	A	365	ILE	0	-0.011	0.007	62.822	-0.045	-0.045	0.000	0.000	0.000
151	A	366	SER	0	0.005	0.000	64.485	0.079	0.079	0.000	0.000	0.000
152	A	367	GLY	0	0.012	0.005	64.250	0.058	0.058	0.000	0.000	0.000
153	A	368	THR	0	0.011	0.029	62.716	0.051	0.051	0.000	0.000	0.000
154	A	369	ASN	0	-0.057	-0.054	58.942	-0.002	-0.002	0.000	0.000	0.000
155	A	370	LEU	0	0.045	0.025	57.063	-0.098	-0.098	0.000	0.000	0.000
156	A	371	ILE	0	0.011	0.004	60.174	-0.002	-0.002	0.000	0.000	0.000
157	A	372	GLN	0	0.026	0.011	63.185	-0.033	-0.033	0.000	0.000	0.000
158	A	373	LYS	1	0.900	0.958	65.719	4.605	4.605	0.000	0.000	0.000
159	A	374	ASP	-1	-0.804	-0.873	68.030	-4.358	-4.358	0.000	0.000	0.000
160	A	375	SER	0	-0.043	-0.019	69.846	0.021	0.021	0.000	0.000	0.000
161	A	376	SER	0	0.010	-0.036	70.426	0.065	0.065	0.000	0.000	0.000
162	A	377	ASP	-1	-0.901	-0.955	72.579	-4.071	-4.071	0.000	0.000	0.000
163	A	378	LEU	0	-0.005	0.011	66.243	0.004	0.004	0.000	0.000	0.000
164	A	379	TYR	0	-0.016	-0.024	65.420	-0.027	-0.027	0.000	0.000	0.000
165	A	380	LYS	1	0.832	0.929	70.745	4.072	4.072	0.000	0.000	0.000
166	A	381	TRP	0	-0.001	-0.005	67.153	-0.018	-0.018	0.000	0.000	0.000
167	A	382	TYR	0	-0.069	-0.043	61.551	-0.042	-0.042	0.000	0.000	0.000
168	A	383	LYS	1	0.966	0.962	66.570	4.398	4.398	0.000	0.000	0.000
169	A	384	GLY	0	-0.031	0.005	62.421	-0.029	-0.029	0.000	0.000	0.000
170	A	385	PRO	0	0.040	0.028	57.857	0.053	0.053	0.000	0.000	0.000
171	A	386	THR	0	0.047	0.031	59.045	0.012	0.012	0.000	0.000	0.000
172	A	387	LEU	0	0.007	-0.004	54.662	-0.062	-0.062	0.000	0.000	0.000
173	A	388	LEU	0	0.020	0.013	53.216	-0.089	-0.089	0.000	0.000	0.000
174	A	389	SER	0	0.001	0.001	53.915	-0.079	-0.079	0.000	0.000	0.000
175	A	390	ALA	0	-0.047	-0.022	54.421	-0.054	-0.054	0.000	0.000	0.000
176	A	391	LEU	0	-0.005	-0.008	49.979	-0.098	-0.098	0.000	0.000	0.000
177	A	392	ASP	-1	-0.866	-0.959	49.762	-6.003	-6.003	0.000	0.000	0.000
178	A	393	GLN	0	-0.059	-0.023	50.481	0.024	0.024	0.000	0.000	0.000
179	A	394	LEU	0	-0.016	0.015	47.248	-0.054	-0.054	0.000	0.000	0.000
180	A	395	VAL	0	0.003	0.008	43.267	-0.041	-0.041	0.000	0.000	0.000
181	A	396	PRO	0	-0.010	0.011	41.130	-0.090	-0.090	0.000	0.000	0.000
182	A	397	PRO	0	-0.007	-0.032	36.583	-0.013	-0.013	0.000	0.000	0.000
183	A	398	GLU	-1	-0.912	-0.948	37.039	-7.174	-7.174	0.000	0.000	0.000
184	A	399	LYS	1	0.908	0.946	35.947	7.389	7.389	0.000	0.000	0.000
185	A	400	PRO	0	0.018	0.004	33.126	-0.248	-0.248	0.000	0.000	0.000
186	A	401	TYR	0	0.001	-0.018	31.432	-0.248	-0.248	0.000	0.000	0.000
187	A	402	ARG	1	0.805	0.883	30.752	7.899	7.899	0.000	0.000	0.000
188	A	403	LYS	1	0.770	0.888	29.305	8.964	8.964	0.000	0.000	0.000
189	A	404	PRO	0	0.033	0.004	23.725	-0.088	-0.088	0.000	0.000	0.000
190	A	405	LEU	0	-0.010	0.017	22.336	0.171	0.171	0.000	0.000	0.000
191	A	406	ARG	1	0.773	0.872	21.786	11.282	11.282	0.000	0.000	0.000
192	A	407	LEU	0	-0.018	0.004	23.943	0.417	0.417	0.000	0.000	0.000
193	A	408	SER	0	-0.035	-0.030	24.279	-0.502	-0.502	0.000	0.000	0.000
194	A	409	ILE	0	0.009	0.012	21.107	0.209	0.209	0.000	0.000	0.000
195	A	410	ASP	-1	-0.920	-0.988	25.784	-9.549	-9.549	0.000	0.000	0.000
196	A	411	ASP	-1	-0.887	-0.955	27.794	-10.194	-10.194	0.000	0.000	0.000
197	A	412	VAL	0	-0.028	-0.009	21.663	-0.206	-0.206	0.000	0.000	0.000
198	A	413	TYR	0	-0.016	0.002	25.127	0.055	0.055	0.000	0.000	0.000
199	A	414	ARG	1	0.810	0.871	18.729	14.481	14.481	0.000	0.000	0.000
200	A	415	SER	0	0.000	-0.008	24.694	0.658	0.658	0.000	0.000	0.000
201	A	416	PRO	0	0.015	-0.005	25.180	-0.389	-0.389	0.000	0.000	0.000
202	A	417	ARG	1	0.912	0.966	23.574	11.010	11.010	0.000	0.000	0.000
203	A	418	SER	0	0.042	0.025	22.100	-0.115	-0.115	0.000	0.000	0.000
204	A	419	VAL	0	-0.001	0.025	19.209	0.381	0.381	0.000	0.000	0.000
205	A	420	THR	0	-0.010	-0.008	22.368	-0.068	-0.068	0.000	0.000	0.000
206	A	421	VAL	0	0.015	0.008	22.389	-0.217	-0.217	0.000	0.000	0.000
207	A	422	THR	0	0.035	0.022	25.492	0.174	0.174	0.000	0.000	0.000
208	A	423	GLY	0	0.058	0.033	28.082	-0.267	-0.267	0.000	0.000	0.000
209	A	424	ARG	1	0.887	0.961	29.323	8.891	8.891	0.000	0.000	0.000
210	A	425	VAL	0	0.012	0.013	28.206	-0.420	-0.420	0.000	0.000	0.000
211	A	426	GLU	-1	-0.812	-0.880	28.350	-9.038	-9.038	0.000	0.000	0.000
212	A	427	ALA	0	-0.047	-0.033	28.299	0.300	0.300	0.000	0.000	0.000
213	A	428	GLY	0	0.026	0.035	27.618	-0.377	-0.377	0.000	0.000	0.000
214	A	429	ASN	0	-0.045	-0.051	27.305	0.196	0.196	0.000	0.000	0.000
215	A	430	VAL	0	0.046	0.029	24.556	-0.361	-0.361	0.000	0.000	0.000
216	A	431	GLN	0	0.010	0.003	25.803	0.463	0.463	0.000	0.000	0.000
217	A	432	VAL	0	0.010	-0.014	25.491	-0.415	-0.415	0.000	0.000	0.000
218	A	433	ASN	0	-0.063	-0.043	23.451	-0.185	-0.185	0.000	0.000	0.000
219	A	434	GLN	0	0.083	0.068	21.333	0.155	0.155	0.000	0.000	0.000
220	A	435	VAL	0	-0.001	0.007	15.455	-0.282	-0.282	0.000	0.000	0.000
221	A	436	LEU	0	-0.056	-0.023	18.155	0.451	0.451	0.000	0.000	0.000
222	A	437	TYR	0	0.013	-0.012	11.220	-0.348	-0.348	0.000	0.000	0.000
223	A	438	ASP	-1	-0.730	-0.859	14.773	-15.453	-15.453	0.000	0.000	0.000
224	A	439	VAL	0	-0.027	-0.009	14.256	-1.038	-1.038	0.000	0.000	0.000
225	A	440	SER	0	-0.078	-0.065	14.378	-0.950	-0.950	0.000	0.000	0.000
226	A	441	SER	0	-0.073	-0.049	13.111	-1.001	-1.001	0.000	0.000	0.000
227	A	442	GLN	0	-0.171	-0.105	9.272	-2.734	-2.734	0.000	0.000	0.000
228	A	443	GLU	-1	-0.748	-0.829	8.893	-28.519	-28.519	0.000	0.000	0.000
229	A	444	ASP	-1	-0.837	-0.898	11.446	-18.700	-18.700	0.000	0.000	0.000
230	A	445	ALA	0	0.048	0.024	13.781	-0.221	-0.221	0.000	0.000	0.000
231	A	446	TYR	0	0.004	0.016	14.841	0.609	0.609	0.000	0.000	0.000
232	A	447	VAL	0	0.007	0.019	19.422	0.169	0.169	0.000	0.000	0.000
233	A	448	LYS	1	0.845	0.923	22.460	12.174	12.174	0.000	0.000	0.000
234	A	449	ASN	0	-0.030	-0.033	24.990	0.472	0.472	0.000	0.000	0.000
235	A	450	VAL	0	0.038	0.009	27.428	-0.325	-0.325	0.000	0.000	0.000
236	A	451	ILE	0	0.018	0.041	29.922	0.281	0.281	0.000	0.000	0.000
237	A	452	ARG	1	0.822	0.868	32.694	7.933	7.933	0.000	0.000	0.000
238	A	453	ASN	0	-0.023	-0.031	34.417	-0.150	-0.150	0.000	0.000	0.000
239	A	454	SER	0	-0.017	-0.010	37.426	0.035	0.035	0.000	0.000	0.000
240	A	455	ASP	-1	-0.844	-0.923	37.325	-7.653	-7.653	0.000	0.000	0.000
241	A	456	PRO	0	-0.047	-0.006	36.782	0.072	0.072	0.000	0.000	0.000
242	A	457	SER	0	-0.001	-0.002	36.608	-0.104	-0.104	0.000	0.000	0.000
243	A	458	SER	0	-0.040	-0.018	34.050	0.047	0.047	0.000	0.000	0.000
244	A	459	THR	0	0.029	0.004	31.717	-0.149	-0.149	0.000	0.000	0.000
245	A	460	TRP	0	-0.039	-0.018	30.154	-0.303	-0.303	0.000	0.000	0.000
246	A	461	ALA	0	-0.010	0.003	30.251	0.246	0.246	0.000	0.000	0.000
247	A	462	VAL	0	-0.021	-0.036	30.584	-0.242	-0.242	0.000	0.000	0.000
248	A	463	ALA	0	-0.021	-0.017	31.652	0.070	0.070	0.000	0.000	0.000
249	A	464	GLY	0	-0.060	-0.030	32.510	0.258	0.258	0.000	0.000	0.000
250	A	465	ASP	-1	-0.738	-0.819	33.119	-8.124	-8.124	0.000	0.000	0.000
251	A	466	THR	0	-0.004	-0.004	32.612	-0.221	-0.221	0.000	0.000	0.000
252	A	467	VAL	0	-0.024	-0.025	28.248	0.061	0.061	0.000	0.000	0.000
253	A	468	THR	0	0.014	0.007	29.430	-0.129	-0.129	0.000	0.000	0.000
254	A	469	LEU	0	-0.026	-0.009	24.394	0.094	0.094	0.000	0.000	0.000
255	A	470	GLN	0	-0.017	-0.014	24.850	0.078	0.078	0.000	0.000	0.000
256	A	471	LEU	0	0.016	0.007	19.581	0.018	0.018	0.000	0.000	0.000
257	A	472	ALA	0	-0.037	-0.036	19.297	0.008	0.008	0.000	0.000	0.000
258	A	473	ASP	-1	-0.912	-0.959	14.269	-16.295	-16.295	0.000	0.000	0.000
259	A	474	ILE	0	0.024	0.016	13.943	-1.052	-1.052	0.000	0.000	0.000
260	A	475	GLU	-1	-0.781	-0.858	14.174	-15.455	-15.455	0.000	0.000	0.000
261	A	476	VAL	0	-0.007	-0.023	16.101	0.013	0.013	0.000	0.000	0.000
262	A	477	ASN	0	-0.066	-0.034	15.316	-0.327	-0.327	0.000	0.000	0.000
263	A	478	GLN	0	-0.109	-0.061	10.167	-0.096	-0.096	0.000	0.000	0.000
264	A	479	LEU	0	0.074	0.038	15.493	-0.016	-0.016	0.000	0.000	0.000
265	A	480	ARG	1	0.928	0.969	18.597	14.487	14.487	0.000	0.000	0.000
266	A	481	PRO	0	0.050	0.023	21.489	0.010	0.010	0.000	0.000	0.000
267	A	482	GLY	0	-0.089	-0.045	24.590	-0.083	-0.083	0.000	0.000	0.000
268	A	483	ASP	-1	-0.816	-0.881	19.555	-14.575	-14.575	0.000	0.000	0.000
269	A	484	ILE	0	-0.055	-0.034	21.307	0.588	0.588	0.000	0.000	0.000
270	A	485	LEU	0	0.027	0.010	19.173	-0.569	-0.569	0.000	0.000	0.000
271	A	486	SER	0	-0.061	-0.033	18.625	0.630	0.630	0.000	0.000	0.000
272	A	487	ASN	0	0.051	0.024	18.379	-0.395	-0.395	0.000	0.000	0.000
273	A	488	TYR	0	-0.041	-0.069	10.847	-0.294	-0.294	0.000	0.000	0.000
274	A	489	GLU	-1	-0.834	-0.915	15.831	-13.373	-13.373	0.000	0.000	0.000
275	A	490	ASN	0	-0.057	-0.029	18.866	0.325	0.325	0.000	0.000	0.000
276	A	491	PRO	0	0.068	0.067	15.821	0.399	0.399	0.000	0.000	0.000
277	A	492	VAL	0	-0.008	-0.015	18.455	0.451	0.451	0.000	0.000	0.000
278	A	493	ARG	1	0.959	0.975	18.070	12.249	12.249	0.000	0.000	0.000
279	A	494	ARG	1	0.936	0.985	12.419	19.908	19.908	0.000	0.000	0.000
280	A	495	VAL	0	-0.044	-0.027	18.817	-0.389	-0.389	0.000	0.000	0.000
281	A	496	ARG	1	0.952	0.980	20.064	13.954	13.954	0.000	0.000	0.000
282	A	497	SER	0	-0.051	-0.039	23.036	0.463	0.463	0.000	0.000	0.000
283	A	498	PHE	0	0.019	0.020	26.005	-0.177	-0.177	0.000	0.000	0.000
284	A	499	VAL	0	0.025	0.011	28.560	0.185	0.185	0.000	0.000	0.000
285	A	500	ALA	0	0.027	0.012	32.105	-0.058	-0.058	0.000	0.000	0.000
286	A	501	GLU	-1	-0.834	-0.900	34.685	-7.570	-7.570	0.000	0.000	0.000
287	A	502	ILE	0	-0.017	-0.006	37.157	0.013	0.013	0.000	0.000	0.000
288	A	503	GLN	0	-0.014	-0.020	39.608	0.126	0.126	0.000	0.000	0.000
289	A	504	THR	0	-0.040	0.006	42.924	-0.108	-0.108	0.000	0.000	0.000
290	A	505	PHE	0	0.040	0.007	42.732	0.156	0.156	0.000	0.000	0.000
291	A	506	ASP	-1	-0.809	-0.883	47.437	-6.033	-6.033	0.000	0.000	0.000
292	A	507	ILE	0	-0.055	-0.022	45.492	-0.103	-0.103	0.000	0.000	0.000
293	A	508	HIS	0	0.035	0.017	48.139	0.130	0.130	0.000	0.000	0.000
294	A	509	GLY	0	0.027	0.026	47.440	0.073	0.073	0.000	0.000	0.000
295	A	510	PRO	0	0.015	0.006	46.574	-0.106	-0.106	0.000	0.000	0.000
296	A	511	ILE	0	0.025	0.017	40.085	-0.095	-0.095	0.000	0.000	0.000
297	A	512	LEU	0	0.047	0.021	41.389	0.087	0.087	0.000	0.000	0.000
298	A	513	SER	0	-0.017	-0.002	39.144	-0.299	-0.299	0.000	0.000	0.000
299	A	514	GLY	0	0.004	-0.003	35.615	0.022	0.022	0.000	0.000	0.000
300	A	515	SER	0	-0.061	-0.030	35.932	-0.034	-0.034	0.000	0.000	0.000
301	A	516	THR	0	0.025	0.006	32.646	-0.269	-0.269	0.000	0.000	0.000
302	A	517	LEU	0	-0.076	-0.035	34.318	0.305	0.305	0.000	0.000	0.000
303	A	518	VAL	0	0.051	0.025	32.662	-0.323	-0.323	0.000	0.000	0.000
304	A	519	LEU	0	-0.029	-0.006	29.778	0.305	0.305	0.000	0.000	0.000
305	A	520	HIS	0	0.011	-0.010	31.852	-0.229	-0.229	0.000	0.000	0.000
306	A	521	LEU	0	-0.002	-0.005	28.785	0.212	0.212	0.000	0.000	0.000
307	A	522	GLY	0	0.032	0.026	29.669	0.213	0.213	0.000	0.000	0.000
308	A	523	ARG	1	0.927	0.947	28.070	10.311	10.311	0.000	0.000	0.000
309	A	524	THR	0	-0.045	-0.002	26.014	-0.177	-0.177	0.000	0.000	0.000
310	A	525	VAL	0	-0.018	-0.019	28.079	0.330	0.330	0.000	0.000	0.000
311	A	526	THR	0	-0.016	0.001	26.141	-0.171	-0.171	0.000	0.000	0.000
312	A	527	SER	0	0.025	0.008	28.244	0.518	0.518	0.000	0.000	0.000
313	A	528	VAL	0	-0.044	-0.022	28.722	-0.396	-0.396	0.000	0.000	0.000
314	A	529	SER	0	0.034	0.018	30.796	0.235	0.235	0.000	0.000	0.000
315	A	530	LEU	0	-0.017	0.007	32.481	-0.161	-0.161	0.000	0.000	0.000
316	A	531	LYS	1	0.963	0.977	33.935	9.144	9.144	0.000	0.000	0.000
317	A	532	ILE	0	-0.021	-0.028	36.267	-0.028	-0.028	0.000	0.000	0.000
318	A	533	VAL	0	-0.030	0.007	36.224	-0.044	-0.044	0.000	0.000	0.000
319	A	534	THR	0	-0.048	-0.040	39.206	0.236	0.236	0.000	0.000	0.000
320	A	535	VAL	0	0.046	0.018	42.414	-0.063	-0.063	0.000	0.000	0.000
321	A	536	ASN	0	0.027	0.018	45.060	-0.104	-0.104	0.000	0.000	0.000
322	A	537	ASN	0	-0.037	-0.033	45.431	0.039	0.039	0.000	0.000	0.000
323	A	538	LYS	1	0.966	1.000	46.502	5.947	5.947	0.000	0.000	0.000
324	A	539	ARG	1	1.018	1.004	44.180	6.803	6.803	0.000	0.000	0.000
325	A	540	SER	0	0.006	-0.005	44.759	0.194	0.194	0.000	0.000	0.000
326	A	541	ARG	1	0.952	0.986	41.903	7.194	7.194	0.000	0.000	0.000
327	A	542	HIS	0	0.028	0.009	44.961	-0.178	-0.178	0.000	0.000	0.000
328	A	543	ILE	0	-0.006	0.004	42.347	0.121	0.121	0.000	0.000	0.000
329	A	544	ALA	0	-0.028	-0.019	45.666	-0.039	-0.039	0.000	0.000	0.000
330	A	545	SER	0	0.090	0.035	47.722	-0.135	-0.135	0.000	0.000	0.000
331	A	546	ARG	1	0.707	0.825	49.072	6.316	6.316	0.000	0.000	0.000
332	A	547	LYS	1	0.898	0.953	47.332	6.320	6.320	0.000	0.000	0.000
333	A	548	ARG	1	1.038	1.017	44.416	6.400	6.400	0.000	0.000	0.000
334	A	549	ALA	0	-0.026	-0.019	41.428	0.087	0.087	0.000	0.000	0.000
335	A	550	LEU	0	0.008	0.041	36.796	-0.099	-0.099	0.000	0.000	0.000
336	A	551	VAL	0	-0.008	-0.029	35.545	0.062	0.062	0.000	0.000	0.000
337	A	552	ARG	1	0.972	0.985	27.322	10.456	10.456	0.000	0.000	0.000
338	A	553	ILE	0	0.001	0.008	30.614	0.086	0.086	0.000	0.000	0.000
339	A	554	SER	0	-0.038	-0.029	27.810	-0.370	-0.370	0.000	0.000	0.000
340	A	555	PHE	0	0.056	0.037	24.799	0.284	0.284	0.000	0.000	0.000
341	A	556	LEU	0	-0.014	-0.022	25.590	-0.351	-0.351	0.000	0.000	0.000
342	A	557	ASP	-1	-0.851	-0.908	23.416	-12.278	-12.278	0.000	0.000	0.000
343	A	558	GLY	0	-0.031	-0.011	20.177	-0.624	-0.624	0.000	0.000	0.000
344	A	559	LEU	0	-0.096	-0.049	16.159	0.598	0.598	0.000	0.000	0.000
345	A	560	PHE	0	0.097	0.036	20.029	-0.256	-0.256	0.000	0.000	0.000
346	A	561	PRO	0	0.030	0.022	19.940	0.084	0.084	0.000	0.000	0.000
347	A	562	LEU	0	-0.028	-0.013	21.716	0.480	0.480	0.000	0.000	0.000
348	A	563	CYS	0	-0.026	-0.011	24.236	-0.279	-0.279	0.000	0.000	0.000
349	A	564	LEU	0	0.059	0.030	26.821	0.115	0.115	0.000	0.000	0.000
350	A	565	ALA	0	-0.002	-0.013	29.909	-0.010	-0.010	0.000	0.000	0.000
351	A	566	GLU	-1	-0.968	-0.985	32.838	-8.253	-8.253	0.000	0.000	0.000
352	A	567	GLU	-1	-0.884	-0.912	27.581	-9.432	-9.432	0.000	0.000	0.000
353	A	568	CYS	0	-0.015	-0.009	29.368	0.007	0.007	0.000	0.000	0.000
354	A	569	PRO	0	0.093	0.047	31.349	-0.120	-0.120	0.000	0.000	0.000
355	A	570	ALA	0	0.001	-0.014	31.972	-0.034	-0.034	0.000	0.000	0.000
356	A	571	LEU	0	0.030	-0.006	26.374	-0.161	-0.161	0.000	0.000	0.000
357	A	572	GLY	0	-0.007	0.001	29.147	-0.275	-0.275	0.000	0.000	0.000
358	A	573	ARG	1	0.860	0.933	31.473	8.018	8.018	0.000	0.000	0.000
359	A	574	PHE	0	0.003	0.012	32.607	-0.149	-0.149	0.000	0.000	0.000
360	A	575	ILE	0	0.017	0.000	34.633	0.267	0.267	0.000	0.000	0.000
361	A	576	LEU	0	-0.007	-0.018	34.786	-0.268	-0.268	0.000	0.000	0.000
362	A	577	ARG	1	0.881	0.939	37.140	8.239	8.239	0.000	0.000	0.000
363	A	578	ARG	1	0.900	0.948	37.897	7.050	7.050	0.000	0.000	0.000
364	A	579	SER	0	0.015	0.021	38.654	-0.117	-0.117	0.000	0.000	0.000
365	A	580	GLY	0	0.044	0.017	39.840	-0.153	-0.153	0.000	0.000	0.000
366	A	581	ASP	-1	-0.885	-0.944	42.355	-7.143	-7.143	0.000	0.000	0.000
367	A	582	THR	0	-0.013	-0.009	41.560	-0.255	-0.255	0.000	0.000	0.000
368	A	583	VAL	0	-0.056	-0.040	40.956	0.187	0.187	0.000	0.000	0.000
369	A	584	ALA	0	-0.011	-0.012	40.159	0.124	0.124	0.000	0.000	0.000
370	A	585	ALA	0	0.026	0.022	38.763	-0.141	-0.141	0.000	0.000	0.000
371	A	586	GLY	0	0.056	0.033	37.578	0.165	0.165	0.000	0.000	0.000
372	A	587	ILE	0	-0.011	0.019	35.084	-0.176	-0.176	0.000	0.000	0.000
373	A	588	VAL	0	-0.057	-0.017	28.853	0.041	0.041	0.000	0.000	0.000
374	A	589	LYS	1	0.832	0.888	32.286	7.949	7.949	0.000	0.000	0.000
375	A	590	GLU	-1	-0.888	-0.940	29.751	-9.245	-9.245	0.000	0.000	0.000
376	A	591	LEU	0	0.002	-0.004	23.160	-0.180	-0.180	0.000	0.000	0.000
377	A	592	CYS	0	-0.059	-0.017	22.008	0.045	0.045	0.000	0.000	0.000

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