FMO DATABASE

FMODB ID: 2JMMR

Calculation Name: 5DBO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DBO

Chain ID: A

ChEMBL ID:

UniProt ID: G0SEE6

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	OptAll
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	317
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4558558.951567
FMO2-HF: Nuclear repulsion	4435841.306828
FMO2-HF: Total energy	-122717.644739
FMO2-MP2: Total energy	-123076.424097

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:127:LYS)

Summations of interaction energy for fragment #1(A:127: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.
21.12	25.967	0.16	-2.469	-2.537	-0.005

Interaction energy analysis for fragmet #1(A:127:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.015 / q_NPA : 1.019

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	129	ALA	0	0.038	0.040	3.741	0.105	2.633	-0.010	-1.400	-1.118	0.004
4	A	130	ARG	1	0.855	0.917	4.725	34.848	35.001	-0.001	-0.008	-0.143	0.000
5	A	131	SER	0	-0.065	-0.038	3.103	-2.033	0.088	0.172	-1.056	-1.237	-0.009
6	A	132	GLY	0	0.043	0.012	5.124	1.924	1.969	-0.001	-0.005	-0.039	0.000
7	A	133	ILE	0	-0.013	0.008	7.717	2.915	2.915	0.000	0.000	0.000	0.000
8	A	134	PRO	0	-0.010	-0.001	10.485	-0.737	-0.737	0.000	0.000	0.000	0.000
9	A	135	GLU	-1	-0.880	-0.934	12.529	-19.676	-19.676	0.000	0.000	0.000	0.000
10	A	136	CYS	0	-0.026	-0.001	13.490	-0.376	-0.376	0.000	0.000	0.000	0.000
11	A	137	PHE	0	0.023	-0.009	14.542	1.122	1.122	0.000	0.000	0.000	0.000
12	A	138	SER	0	-0.008	-0.014	10.533	-1.349	-1.349	0.000	0.000	0.000	0.000
13	A	139	HIS	0	-0.036	-0.022	10.744	-3.352	-3.352	0.000	0.000	0.000	0.000
14	A	140	ILE	0	-0.019	0.022	13.362	0.459	0.459	0.000	0.000	0.000	0.000
15	A	141	PRO	0	0.028	0.025	13.204	-1.981	-1.981	0.000	0.000	0.000	0.000
16	A	142	MET	0	-0.011	-0.012	10.144	0.582	0.582	0.000	0.000	0.000	0.000
17	A	143	ALA	0	0.037	0.017	13.411	-0.966	-0.966	0.000	0.000	0.000	0.000
18	A	144	LYS	1	0.823	0.917	5.807	45.346	45.346	0.000	0.000	0.000	0.000
19	A	145	ARG	1	0.901	0.958	12.389	20.977	20.977	0.000	0.000	0.000	0.000
20	A	146	ILE	0	0.043	0.022	13.951	-1.235	-1.235	0.000	0.000	0.000	0.000
21	A	147	PRO	0	0.007	0.007	12.085	0.024	0.024	0.000	0.000	0.000	0.000
22	A	148	THR	0	-0.006	-0.036	13.759	1.037	1.037	0.000	0.000	0.000	0.000
23	A	149	SER	0	0.015	0.015	16.121	0.380	0.380	0.000	0.000	0.000	0.000
24	A	150	GLN	0	-0.024	0.023	18.742	0.813	0.813	0.000	0.000	0.000	0.000
25	A	151	ALA	0	0.046	0.014	17.307	0.727	0.727	0.000	0.000	0.000	0.000
26	A	152	HIS	0	-0.079	-0.044	19.192	0.092	0.092	0.000	0.000	0.000	0.000
27	A	153	LYS	1	0.856	0.919	20.885	13.957	13.957	0.000	0.000	0.000	0.000
28	A	154	ASP	-1	-0.807	-0.877	22.881	-12.432	-12.432	0.000	0.000	0.000	0.000
29	A	155	VAL	0	-0.049	-0.028	23.028	0.217	0.217	0.000	0.000	0.000	0.000
30	A	156	HIS	0	0.028	0.006	26.307	0.026	0.026	0.000	0.000	0.000	0.000
31	A	157	PRO	0	0.050	0.011	28.736	-0.315	-0.315	0.000	0.000	0.000	0.000
32	A	158	ALA	0	-0.016	-0.002	29.716	-0.126	-0.126	0.000	0.000	0.000	0.000
33	A	159	VAL	0	0.011	0.000	25.595	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	160	LEU	0	0.015	0.014	23.564	-0.452	-0.452	0.000	0.000	0.000	0.000
35	A	161	ALA	0	0.026	0.018	25.046	-0.503	-0.503	0.000	0.000	0.000	0.000
36	A	162	VAL	0	0.004	-0.007	26.738	-0.245	-0.245	0.000	0.000	0.000	0.000
37	A	163	GLY	0	0.039	0.014	23.331	-0.208	-0.208	0.000	0.000	0.000	0.000
38	A	164	GLN	0	0.038	0.007	22.117	-0.526	-0.526	0.000	0.000	0.000	0.000
39	A	165	GLN	0	-0.024	-0.004	23.174	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	166	MET	0	-0.011	0.039	22.728	-0.146	-0.146	0.000	0.000	0.000	0.000
41	A	167	ALA	0	0.009	0.013	19.088	-0.369	-0.369	0.000	0.000	0.000	0.000
42	A	168	THR	0	-0.074	-0.050	20.240	-0.544	-0.544	0.000	0.000	0.000	0.000
43	A	169	PHE	0	-0.042	-0.030	18.894	0.398	0.398	0.000	0.000	0.000	0.000
44	A	170	ALA	0	0.000	0.014	24.117	0.450	0.450	0.000	0.000	0.000	0.000
45	A	171	LEU	0	-0.046	-0.013	26.801	0.508	0.508	0.000	0.000	0.000	0.000
46	A	172	LYS	1	0.827	0.874	25.673	10.816	10.816	0.000	0.000	0.000	0.000
47	A	173	ASP	-1	-0.701	-0.814	26.669	-10.104	-10.104	0.000	0.000	0.000	0.000
48	A	174	SER	0	-0.009	-0.040	28.101	0.088	0.088	0.000	0.000	0.000	0.000
49	A	175	ILE	0	0.029	0.008	29.100	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	176	SER	0	-0.036	-0.043	30.912	0.215	0.215	0.000	0.000	0.000	0.000
51	A	177	ARG	1	0.779	0.844	21.690	13.822	13.822	0.000	0.000	0.000	0.000
52	A	178	LEU	0	0.011	0.016	28.787	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	179	LYS	1	0.935	0.962	30.817	8.444	8.444	0.000	0.000	0.000	0.000
54	A	180	ALA	0	0.012	0.012	30.471	0.208	0.208	0.000	0.000	0.000	0.000
55	A	181	THR	0	0.015	-0.009	28.073	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	182	LEU	0	-0.025	-0.006	30.419	0.074	0.074	0.000	0.000	0.000	0.000
57	A	183	LEU	0	0.018	0.008	33.779	0.215	0.215	0.000	0.000	0.000	0.000
58	A	184	ALA	0	-0.007	0.004	30.851	0.198	0.198	0.000	0.000	0.000	0.000
59	A	185	PHE	0	0.019	-0.022	27.495	0.024	0.024	0.000	0.000	0.000	0.000
60	A	186	ARG	1	0.768	0.851	32.878	7.913	7.913	0.000	0.000	0.000	0.000
61	A	187	LYS	1	0.930	0.972	34.700	8.901	8.901	0.000	0.000	0.000	0.000
62	A	188	VAL	0	-0.048	-0.014	30.722	0.049	0.049	0.000	0.000	0.000	0.000
63	A	189	ILE	0	-0.032	-0.018	34.016	0.076	0.076	0.000	0.000	0.000	0.000
64	A	190	GLU	-1	-0.840	-0.928	36.856	-8.057	-8.057	0.000	0.000	0.000	0.000
65	A	191	SER	0	-0.029	-0.020	35.991	0.157	0.157	0.000	0.000	0.000	0.000
66	A	192	TYR	0	-0.046	-0.030	34.660	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	193	GLU	-1	-0.913	-0.947	37.288	-7.463	-7.463	0.000	0.000	0.000	0.000
68	A	194	THR	0	-0.047	-0.055	38.641	-0.243	-0.243	0.000	0.000	0.000	0.000
69	A	195	PRO	0	-0.041	-0.010	36.426	0.202	0.202	0.000	0.000	0.000	0.000
70	A	196	LYS	1	0.987	0.969	39.731	6.900	6.900	0.000	0.000	0.000	0.000
71	A	197	GLY	0	0.008	0.027	41.133	0.161	0.161	0.000	0.000	0.000	0.000
72	A	198	ASN	0	-0.067	-0.037	36.002	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	199	SER	0	0.048	0.018	39.175	0.172	0.172	0.000	0.000	0.000	0.000
74	A	200	LEU	0	0.065	0.034	37.627	-0.299	-0.299	0.000	0.000	0.000	0.000
75	A	201	SER	0	0.010	-0.020	36.641	-0.357	-0.357	0.000	0.000	0.000	0.000
76	A	202	ARG	1	0.870	0.933	35.593	8.280	8.280	0.000	0.000	0.000	0.000
77	A	203	HIS	0	-0.008	0.004	32.336	0.030	0.030	0.000	0.000	0.000	0.000
78	A	204	PHE	0	0.075	0.047	32.418	-0.377	-0.377	0.000	0.000	0.000	0.000
79	A	205	VAL	0	0.038	0.014	30.344	-0.413	-0.413	0.000	0.000	0.000	0.000
80	A	206	PRO	0	-0.072	-0.031	28.575	-0.444	-0.444	0.000	0.000	0.000	0.000
81	A	207	HIS	0	0.020	-0.008	27.411	-0.428	-0.428	0.000	0.000	0.000	0.000
82	A	208	VAL	0	0.014	0.025	28.336	-0.184	-0.184	0.000	0.000	0.000	0.000
83	A	209	LEU	0	-0.004	0.003	28.377	-0.287	-0.287	0.000	0.000	0.000	0.000
84	A	210	ASN	0	0.011	0.002	24.248	-0.277	-0.277	0.000	0.000	0.000	0.000
85	A	211	PRO	0	0.089	0.048	22.857	-0.473	-0.473	0.000	0.000	0.000	0.000
86	A	212	GLN	0	-0.024	-0.009	23.025	-0.468	-0.468	0.000	0.000	0.000	0.000
87	A	213	ILE	0	-0.048	-0.030	22.465	-0.230	-0.230	0.000	0.000	0.000	0.000
88	A	214	GLU	-1	-0.897	-0.947	19.012	-15.862	-15.862	0.000	0.000	0.000	0.000
89	A	215	TYR	0	0.028	0.003	18.895	-0.962	-0.962	0.000	0.000	0.000	0.000
90	A	216	LEU	0	-0.005	-0.010	19.997	-0.424	-0.424	0.000	0.000	0.000	0.000
91	A	217	THR	0	-0.037	-0.024	17.553	0.037	0.037	0.000	0.000	0.000	0.000
92	A	218	GLU	-1	-0.967	-0.969	13.993	-22.970	-22.970	0.000	0.000	0.000	0.000
93	A	219	CYS	0	-0.127	-0.039	15.802	-0.714	-0.714	0.000	0.000	0.000	0.000
94	A	220	ARG	1	0.796	0.871	17.721	14.260	14.260	0.000	0.000	0.000	0.000
95	A	221	PRO	0	0.048	0.044	15.832	0.775	0.775	0.000	0.000	0.000	0.000
96	A	222	MET	0	-0.028	0.002	18.556	1.030	1.030	0.000	0.000	0.000	0.000
97	A	223	CYS	0	-0.043	0.045	22.179	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	224	PHE	0	0.033	0.010	24.878	0.028	0.028	0.000	0.000	0.000	0.000
99	A	225	ALA	0	0.052	0.030	27.156	0.163	0.163	0.000	0.000	0.000	0.000
100	A	226	MET	0	-0.001	0.004	24.361	0.328	0.328	0.000	0.000	0.000	0.000
101	A	227	GLY	0	0.036	0.023	26.412	0.122	0.122	0.000	0.000	0.000	0.000
102	A	228	ASN	0	-0.017	-0.011	27.035	0.221	0.221	0.000	0.000	0.000	0.000
103	A	229	ALA	0	0.042	0.019	30.636	0.285	0.285	0.000	0.000	0.000	0.000
104	A	230	ILE	0	0.012	-0.003	26.021	0.247	0.247	0.000	0.000	0.000	0.000
105	A	231	ARG	1	0.789	0.879	29.690	10.084	10.084	0.000	0.000	0.000	0.000
106	A	232	LEU	0	-0.009	0.002	31.050	0.269	0.269	0.000	0.000	0.000	0.000
107	A	233	LEU	0	0.012	0.015	31.668	0.245	0.245	0.000	0.000	0.000	0.000
108	A	234	LYS	1	0.910	0.947	26.254	11.929	11.929	0.000	0.000	0.000	0.000
109	A	235	ALA	0	-0.012	0.002	33.066	0.155	0.155	0.000	0.000	0.000	0.000
110	A	236	LYS	1	0.838	0.916	35.744	8.120	8.120	0.000	0.000	0.000	0.000
111	A	237	VAL	0	-0.006	0.002	34.665	0.172	0.172	0.000	0.000	0.000	0.000
112	A	238	ASN	0	-0.041	-0.030	32.990	0.115	0.115	0.000	0.000	0.000	0.000
113	A	239	LYS	1	0.918	0.963	37.194	7.668	7.668	0.000	0.000	0.000	0.000
114	A	240	PHE	0	0.005	0.028	39.459	0.168	0.168	0.000	0.000	0.000	0.000
115	A	241	ASP	-1	-0.801	-0.881	40.815	-7.243	-7.243	0.000	0.000	0.000	0.000
116	A	242	ILE	0	-0.070	-0.027	42.271	-0.179	-0.179	0.000	0.000	0.000	0.000
117	A	243	ASN	0	-0.038	-0.031	43.905	0.029	0.029	0.000	0.000	0.000	0.000
118	A	244	THR	0	0.003	-0.004	44.270	0.090	0.090	0.000	0.000	0.000	0.000
119	A	245	PRO	0	0.016	0.028	45.582	-0.116	-0.116	0.000	0.000	0.000	0.000
120	A	246	GLU	-1	-0.769	-0.856	41.859	-7.845	-7.845	0.000	0.000	0.000	0.000
121	A	247	ASP	-1	-0.843	-0.926	43.220	-6.941	-6.941	0.000	0.000	0.000	0.000
122	A	248	GLU	-1	-0.881	-0.949	45.165	-6.745	-6.745	0.000	0.000	0.000	0.000
123	A	249	ALA	0	-0.016	-0.011	41.608	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	250	LYS	1	0.767	0.863	39.871	7.563	7.563	0.000	0.000	0.000	0.000
125	A	251	GLU	-1	-0.914	-0.969	41.619	-6.948	-6.948	0.000	0.000	0.000	0.000
126	A	252	GLY	0	0.088	0.056	44.172	0.004	0.004	0.000	0.000	0.000	0.000
127	A	253	LEU	0	-0.100	-0.052	37.136	-0.147	-0.147	0.000	0.000	0.000	0.000
128	A	254	LEU	0	-0.022	-0.011	39.569	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	255	GLU	-1	-0.855	-0.924	41.488	-6.871	-6.871	0.000	0.000	0.000	0.000
130	A	256	TRP	0	-0.049	-0.030	35.306	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	257	ILE	0	-0.002	-0.011	35.588	-0.155	-0.155	0.000	0.000	0.000	0.000
132	A	258	ASP	-1	-0.777	-0.852	39.095	-7.765	-7.765	0.000	0.000	0.000	0.000
133	A	259	PHE	0	-0.026	-0.011	41.768	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	260	LEU	0	-0.012	-0.012	35.742	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	261	ILE	0	-0.005	-0.009	37.420	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	262	ASN	0	-0.010	0.006	39.640	0.022	0.022	0.000	0.000	0.000	0.000
137	A	263	GLU	-1	-0.816	-0.904	43.087	-7.008	-7.008	0.000	0.000	0.000	0.000
138	A	264	ARG	1	0.759	0.860	38.587	7.609	7.609	0.000	0.000	0.000	0.000
139	A	265	ILE	0	-0.020	-0.004	35.516	-0.206	-0.206	0.000	0.000	0.000	0.000
140	A	266	THR	0	-0.039	-0.035	39.233	0.011	0.011	0.000	0.000	0.000	0.000
141	A	267	LEU	0	0.007	0.008	42.170	0.103	0.103	0.000	0.000	0.000	0.000
142	A	268	ALA	0	0.029	0.018	40.789	0.117	0.117	0.000	0.000	0.000	0.000
143	A	269	GLU	-1	-0.845	-0.924	39.351	-8.156	-8.156	0.000	0.000	0.000	0.000
144	A	270	TYR	0	-0.039	-0.015	42.106	0.160	0.160	0.000	0.000	0.000	0.000
145	A	271	VAL	0	0.005	-0.001	45.876	0.114	0.114	0.000	0.000	0.000	0.000
146	A	272	ILE	0	-0.011	0.012	40.498	0.091	0.091	0.000	0.000	0.000	0.000
147	A	273	ALA	0	-0.003	0.002	44.222	0.073	0.073	0.000	0.000	0.000	0.000
148	A	274	ARG	1	0.919	0.952	45.518	6.210	6.210	0.000	0.000	0.000	0.000
149	A	275	ASN	0	-0.022	-0.029	47.907	0.232	0.232	0.000	0.000	0.000	0.000
150	A	276	ALA	0	0.009	0.010	45.073	0.062	0.062	0.000	0.000	0.000	0.000
151	A	277	ALA	0	-0.021	-0.013	47.173	0.079	0.079	0.000	0.000	0.000	0.000
152	A	278	GLN	0	-0.072	-0.046	49.636	0.208	0.208	0.000	0.000	0.000	0.000
153	A	279	SER	0	-0.043	-0.017	49.319	0.087	0.087	0.000	0.000	0.000	0.000
154	A	280	ILE	0	-0.065	-0.007	47.136	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	281	ASN	0	-0.038	-0.031	51.606	0.183	0.183	0.000	0.000	0.000	0.000
156	A	282	ASP	-1	-0.789	-0.886	54.640	-5.693	-5.693	0.000	0.000	0.000	0.000
157	A	283	GLY	0	0.000	0.002	56.109	0.065	0.065	0.000	0.000	0.000	0.000
158	A	284	ASP	-1	-0.802	-0.887	51.083	-6.344	-6.344	0.000	0.000	0.000	0.000
159	A	285	THR	0	-0.045	-0.023	47.696	0.010	0.010	0.000	0.000	0.000	0.000
160	A	286	ILE	0	0.005	0.012	44.312	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	287	VAL	0	-0.019	-0.023	40.537	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	288	THR	0	-0.008	-0.020	38.998	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	289	TYR	0	-0.062	-0.055	29.462	0.206	0.206	0.000	0.000	0.000	0.000
164	A	290	GLY	0	0.012	0.019	33.089	-0.168	-0.168	0.000	0.000	0.000	0.000
165	A	291	ARG	1	0.804	0.864	33.644	8.834	8.834	0.000	0.000	0.000	0.000
166	A	292	HIS	0	0.045	0.030	33.278	0.099	0.099	0.000	0.000	0.000	0.000
167	A	293	ARG	1	0.763	0.854	34.218	9.346	9.346	0.000	0.000	0.000	0.000
168	A	294	LEU	0	0.053	0.023	37.489	0.256	0.256	0.000	0.000	0.000	0.000
169	A	295	VAL	0	0.016	0.028	38.796	0.279	0.279	0.000	0.000	0.000	0.000
170	A	296	GLU	-1	-0.795	-0.875	40.030	-7.842	-7.842	0.000	0.000	0.000	0.000
171	A	297	LYS	1	0.851	0.915	40.686	8.155	8.155	0.000	0.000	0.000	0.000
172	A	298	THR	0	0.037	0.004	43.265	0.228	0.228	0.000	0.000	0.000	0.000
173	A	299	LEU	0	-0.002	0.007	43.200	0.201	0.201	0.000	0.000	0.000	0.000
174	A	300	LEU	0	-0.027	-0.016	44.531	0.191	0.191	0.000	0.000	0.000	0.000
175	A	301	ARG	1	0.803	0.888	47.685	6.367	6.367	0.000	0.000	0.000	0.000
176	A	302	ALA	0	0.051	0.017	49.249	0.151	0.151	0.000	0.000	0.000	0.000
177	A	303	ARG	1	0.827	0.915	50.587	6.085	6.085	0.000	0.000	0.000	0.000
178	A	304	LYS	1	0.912	0.948	50.786	6.404	6.404	0.000	0.000	0.000	0.000
179	A	305	GLU	-1	-0.833	-0.880	53.565	-6.017	-6.017	0.000	0.000	0.000	0.000
180	A	306	GLY	0	-0.015	-0.006	55.752	0.101	0.101	0.000	0.000	0.000	0.000
181	A	307	LYS	1	0.832	0.930	53.780	6.058	6.058	0.000	0.000	0.000	0.000
182	A	308	SER	0	-0.085	-0.059	55.069	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	309	PHE	0	-0.006	0.004	48.658	0.012	0.012	0.000	0.000	0.000	0.000
184	A	310	ASN	0	-0.035	-0.017	49.614	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	311	VAL	0	0.007	0.005	43.501	-0.081	-0.081	0.000	0.000	0.000	0.000
186	A	312	THR	0	-0.010	0.001	41.895	0.073	0.073	0.000	0.000	0.000	0.000
187	A	313	VAL	0	-0.023	0.001	37.612	-0.122	-0.122	0.000	0.000	0.000	0.000
188	A	314	LEU	0	0.009	0.001	35.741	0.048	0.048	0.000	0.000	0.000	0.000
189	A	315	ASP	-1	-0.733	-0.857	32.505	-9.485	-9.485	0.000	0.000	0.000	0.000
190	A	316	ASP	-1	-0.725	-0.838	26.197	-11.758	-11.758	0.000	0.000	0.000	0.000
191	A	317	PRO	0	-0.042	-0.027	27.715	0.038	0.038	0.000	0.000	0.000	0.000
192	A	318	TYR	0	-0.049	-0.022	22.831	-0.169	-0.169	0.000	0.000	0.000	0.000
193	A	319	VAL	0	-0.067	-0.031	24.899	-0.369	-0.369	0.000	0.000	0.000	0.000
194	A	320	GLY	0	-0.003	0.004	27.580	0.145	0.145	0.000	0.000	0.000	0.000
195	A	321	GLU	-1	-0.796	-0.883	29.602	-10.399	-10.399	0.000	0.000	0.000	0.000
196	A	322	GLY	0	0.030	-0.002	32.923	0.280	0.280	0.000	0.000	0.000	0.000
197	A	323	LYS	1	0.940	0.977	34.031	9.142	9.142	0.000	0.000	0.000	0.000
198	A	324	GLU	-1	-0.781	-0.882	36.202	-7.759	-7.759	0.000	0.000	0.000	0.000
199	A	325	LEU	0	-0.021	0.008	37.517	0.181	0.181	0.000	0.000	0.000	0.000
200	A	326	ALA	0	0.040	0.009	39.346	0.236	0.236	0.000	0.000	0.000	0.000
201	A	327	LYS	1	0.795	0.882	39.768	7.997	7.997	0.000	0.000	0.000	0.000
202	A	328	VAL	0	0.019	0.009	41.285	0.206	0.206	0.000	0.000	0.000	0.000
203	A	329	LEU	0	0.003	-0.002	42.782	0.182	0.182	0.000	0.000	0.000	0.000
204	A	330	ARG	1	0.898	0.938	43.479	7.220	7.220	0.000	0.000	0.000	0.000
205	A	331	HIS	0	-0.051	-0.018	46.367	0.127	0.127	0.000	0.000	0.000	0.000
206	A	332	ALA	0	-0.037	-0.013	47.720	0.138	0.138	0.000	0.000	0.000	0.000
207	A	333	GLY	0	0.028	0.021	49.553	0.112	0.112	0.000	0.000	0.000	0.000
208	A	334	ILE	0	-0.035	-0.013	47.518	0.117	0.117	0.000	0.000	0.000	0.000
209	A	335	PRO	0	0.004	0.016	48.738	-0.105	-0.105	0.000	0.000	0.000	0.000
210	A	336	VAL	0	0.001	-0.008	43.406	-0.066	-0.066	0.000	0.000	0.000	0.000
211	A	337	LEU	0	-0.001	0.018	42.793	0.000	0.000	0.000	0.000	0.000	0.000
212	A	338	TYR	0	-0.056	-0.071	34.554	-0.052	-0.052	0.000	0.000	0.000	0.000
213	A	339	SER	0	-0.006	-0.009	37.119	0.179	0.179	0.000	0.000	0.000	0.000
214	A	340	PRO	0	-0.003	-0.012	33.863	-0.169	-0.169	0.000	0.000	0.000	0.000
215	A	341	ASN	0	0.024	0.020	31.879	-0.220	-0.220	0.000	0.000	0.000	0.000
216	A	342	LEU	0	0.077	0.039	31.969	0.332	0.332	0.000	0.000	0.000	0.000
217	A	343	GLY	0	0.023	0.028	34.651	0.141	0.141	0.000	0.000	0.000	0.000
218	A	344	GLY	0	0.003	-0.008	35.977	0.182	0.182	0.000	0.000	0.000	0.000
219	A	345	LEU	0	0.008	0.014	36.238	0.207	0.207	0.000	0.000	0.000	0.000
220	A	346	ARG	1	1.037	1.001	39.324	7.006	7.006	0.000	0.000	0.000	0.000
221	A	347	SER	0	-0.047	-0.028	42.575	0.112	0.112	0.000	0.000	0.000	0.000
222	A	348	LYS	1	0.829	0.923	38.819	8.047	8.047	0.000	0.000	0.000	0.000
223	A	349	VAL	0	-0.011	0.002	41.080	-0.058	-0.058	0.000	0.000	0.000	0.000
224	A	350	PRO	0	0.025	0.014	44.414	0.010	0.010	0.000	0.000	0.000	0.000
225	A	351	ALA	0	0.049	0.024	47.900	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	352	ALA	0	-0.019	-0.008	49.589	0.013	0.013	0.000	0.000	0.000	0.000
227	A	353	SER	0	-0.025	-0.004	46.108	0.082	0.082	0.000	0.000	0.000	0.000
228	A	354	ASN	0	0.008	0.004	46.862	-0.073	-0.073	0.000	0.000	0.000	0.000
229	A	355	VAL	0	-0.004	-0.012	40.920	-0.044	-0.044	0.000	0.000	0.000	0.000
230	A	356	PHE	0	0.040	0.021	41.778	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	357	LEU	0	0.001	0.000	36.207	-0.146	-0.146	0.000	0.000	0.000	0.000
232	A	358	GLY	0	0.043	0.011	35.580	0.193	0.193	0.000	0.000	0.000	0.000
233	A	359	GLY	0	-0.022	-0.019	31.436	-0.173	-0.173	0.000	0.000	0.000	0.000
234	A	360	GLU	-1	-0.863	-0.924	26.185	-11.638	-11.638	0.000	0.000	0.000	0.000
235	A	361	ALA	0	-0.019	-0.014	28.797	0.072	0.072	0.000	0.000	0.000	0.000
236	A	362	ILE	0	0.007	0.011	30.736	0.005	0.005	0.000	0.000	0.000	0.000
237	A	363	PHE	0	-0.028	-0.012	26.063	-0.146	-0.146	0.000	0.000	0.000	0.000
238	A	364	ALA	0	0.031	0.015	31.868	0.313	0.313	0.000	0.000	0.000	0.000
239	A	365	ASN	0	-0.024	-0.025	32.060	0.090	0.090	0.000	0.000	0.000	0.000
240	A	366	GLY	0	0.048	0.032	35.205	0.052	0.052	0.000	0.000	0.000	0.000
241	A	367	SER	0	-0.051	-0.022	31.540	-0.087	-0.087	0.000	0.000	0.000	0.000
242	A	368	LEU	0	0.007	0.007	32.348	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	369	HIS	0	-0.043	-0.020	23.696	0.059	0.059	0.000	0.000	0.000	0.000
244	A	370	ALA	0	0.050	0.011	28.634	0.171	0.171	0.000	0.000	0.000	0.000
245	A	371	PRO	0	0.010	0.000	27.083	-0.389	-0.389	0.000	0.000	0.000	0.000
246	A	372	SER	0	0.030	0.035	25.057	0.362	0.362	0.000	0.000	0.000	0.000
247	A	373	GLY	0	0.004	0.027	27.195	0.096	0.096	0.000	0.000	0.000	0.000
248	A	374	THR	0	-0.019	-0.040	30.407	0.532	0.532	0.000	0.000	0.000	0.000
249	A	375	ALA	0	0.007	0.002	30.973	0.389	0.389	0.000	0.000	0.000	0.000
250	A	376	ASP	-1	-0.910	-0.953	31.156	-9.877	-9.877	0.000	0.000	0.000	0.000
251	A	377	VAL	0	-0.027	-0.020	34.289	0.365	0.365	0.000	0.000	0.000	0.000
252	A	378	ALA	0	0.024	0.019	35.994	0.295	0.295	0.000	0.000	0.000	0.000
253	A	379	MET	0	-0.010	0.002	34.366	0.351	0.351	0.000	0.000	0.000	0.000
254	A	380	ALA	0	-0.034	-0.026	38.066	0.248	0.248	0.000	0.000	0.000	0.000
255	A	381	ALA	0	0.006	-0.005	40.076	0.223	0.223	0.000	0.000	0.000	0.000
256	A	382	THR	0	0.005	-0.006	40.661	0.215	0.215	0.000	0.000	0.000	0.000
257	A	383	ASN	0	-0.070	-0.037	41.698	0.255	0.255	0.000	0.000	0.000	0.000
258	A	384	ALA	0	-0.050	-0.008	43.642	0.126	0.126	0.000	0.000	0.000	0.000
259	A	385	GLY	0	-0.023	-0.017	45.932	0.192	0.192	0.000	0.000	0.000	0.000
260	A	386	ALA	0	-0.053	-0.003	44.936	0.099	0.099	0.000	0.000	0.000	0.000
261	A	387	LYS	1	0.893	0.943	45.083	6.422	6.422	0.000	0.000	0.000	0.000
262	A	388	VAL	0	-0.012	-0.003	39.247	-0.062	-0.062	0.000	0.000	0.000	0.000
263	A	389	ILE	0	-0.020	-0.006	42.388	0.050	0.050	0.000	0.000	0.000	0.000
264	A	390	VAL	0	0.004	0.004	36.703	-0.130	-0.130	0.000	0.000	0.000	0.000
265	A	391	LEU	0	-0.025	-0.010	38.696	0.192	0.192	0.000	0.000	0.000	0.000
266	A	392	CYS	0	-0.036	-0.026	35.774	-0.377	-0.377	0.000	0.000	0.000	0.000
267	A	393	GLU	-1	-0.700	-0.853	36.183	-8.728	-8.728	0.000	0.000	0.000	0.000
268	A	394	THR	0	-0.026	-0.053	36.882	-0.246	-0.246	0.000	0.000	0.000	0.000
269	A	395	ILE	0	-0.036	-0.021	34.394	-0.148	-0.148	0.000	0.000	0.000	0.000
270	A	396	ASN	0	0.007	-0.008	32.222	-0.558	-0.558	0.000	0.000	0.000	0.000
271	A	397	PHE	0	-0.014	0.003	32.630	-0.205	-0.205	0.000	0.000	0.000	0.000
272	A	398	ASP	-1	-0.775	-0.894	28.686	-10.926	-10.926	0.000	0.000	0.000	0.000
273	A	399	ARG	1	0.881	0.928	32.176	8.908	8.908	0.000	0.000	0.000	0.000
274	A	400	GLU	-1	-0.845	-0.900	29.691	-9.614	-9.614	0.000	0.000	0.000	0.000
275	A	401	ARG	1	0.821	0.912	24.856	11.964	11.964	0.000	0.000	0.000	0.000
276	A	402	VAL	0	0.025	0.013	29.127	0.314	0.314	0.000	0.000	0.000	0.000
277	A	403	SER	0	0.003	0.001	26.076	-0.449	-0.449	0.000	0.000	0.000	0.000
278	A	404	VAL	0	0.022	0.006	27.767	0.443	0.443	0.000	0.000	0.000	0.000
279	A	405	ASP	-1	-0.800	-0.870	24.452	-12.962	-12.962	0.000	0.000	0.000	0.000
280	A	406	ALA	0	0.021	0.005	24.401	-0.050	-0.050	0.000	0.000	0.000	0.000
281	A	407	LEU	0	0.010	0.009	20.085	-0.584	-0.584	0.000	0.000	0.000	0.000
282	A	408	THR	0	-0.063	-0.040	19.900	-0.758	-0.758	0.000	0.000	0.000	0.000
283	A	409	TYR	0	-0.020	-0.018	20.931	-0.500	-0.500	0.000	0.000	0.000	0.000
284	A	410	ASN	0	-0.032	-0.028	19.439	0.451	0.451	0.000	0.000	0.000	0.000
285	A	411	GLU	-1	-0.786	-0.897	17.192	-17.185	-17.185	0.000	0.000	0.000	0.000
286	A	412	ILE	0	0.002	0.005	12.634	0.669	0.669	0.000	0.000	0.000	0.000
287	A	413	ASP	-1	-0.765	-0.895	16.324	-16.208	-16.208	0.000	0.000	0.000	0.000
288	A	414	PRO	0	-0.042	-0.029	14.056	-1.001	-1.001	0.000	0.000	0.000	0.000
289	A	415	GLU	-1	-0.888	-0.920	13.610	-16.237	-16.237	0.000	0.000	0.000	0.000
290	A	416	ARG	1	0.769	0.884	14.262	15.085	15.085	0.000	0.000	0.000	0.000
291	A	417	ASN	0	0.037	0.008	8.171	2.216	2.216	0.000	0.000	0.000	0.000
292	A	418	THR	0	-0.017	-0.023	9.790	-1.861	-1.861	0.000	0.000	0.000	0.000
293	A	419	GLY	0	0.029	-0.001	11.013	1.424	1.424	0.000	0.000	0.000	0.000
294	A	420	ASP	-1	-0.908	-0.928	11.624	-18.645	-18.645	0.000	0.000	0.000	0.000
295	A	421	CYS	0	-0.092	-0.053	14.344	1.349	1.349	0.000	0.000	0.000	0.000
296	A	422	PHE	0	0.026	0.025	13.672	-0.772	-0.772	0.000	0.000	0.000	0.000
297	A	423	ARG	1	0.818	0.880	16.504	14.754	14.754	0.000	0.000	0.000	0.000
298	A	424	LEU	0	-0.004	0.010	17.851	-1.029	-1.029	0.000	0.000	0.000	0.000
299	A	425	LEU	0	-0.003	-0.004	19.625	0.762	0.762	0.000	0.000	0.000	0.000
300	A	426	PHE	0	-0.061	-0.026	21.932	0.700	0.700	0.000	0.000	0.000	0.000
301	A	427	ASP	-1	-0.769	-0.877	24.349	-11.162	-11.162	0.000	0.000	0.000	0.000
302	A	428	ASN	0	-0.019	-0.014	26.773	0.394	0.394	0.000	0.000	0.000	0.000
303	A	429	THR	0	0.016	0.009	28.859	0.267	0.267	0.000	0.000	0.000	0.000
304	A	430	HIS	0	0.045	0.007	32.546	0.227	0.227	0.000	0.000	0.000	0.000
305	A	431	GLU	-1	-0.869	-0.942	34.144	-8.225	-8.225	0.000	0.000	0.000	0.000
306	A	432	ARG	1	0.891	0.938	34.568	9.061	9.061	0.000	0.000	0.000	0.000
307	A	433	TYR	0	-0.023	-0.004	35.050	0.094	0.094	0.000	0.000	0.000	0.000
308	A	434	ILE	0	0.013	0.003	35.765	-0.048	-0.048	0.000	0.000	0.000	0.000
309	A	435	THR	0	-0.003	0.009	40.214	0.092	0.092	0.000	0.000	0.000	0.000
310	A	436	GLY	0	0.020	0.013	42.904	0.179	0.179	0.000	0.000	0.000	0.000
311	A	437	VAL	0	-0.026	-0.013	39.166	-0.175	-0.175	0.000	0.000	0.000	0.000
312	A	438	ILE	0	0.000	0.014	41.922	0.174	0.174	0.000	0.000	0.000	0.000
313	A	439	THR	0	0.021	-0.003	40.708	-0.186	-0.186	0.000	0.000	0.000	0.000
314	A	440	GLU	-1	-0.739	-0.848	40.889	-7.768	-7.768	0.000	0.000	0.000	0.000
315	A	441	ILE	0	-0.045	-0.016	43.679	0.145	0.145	0.000	0.000	0.000	0.000
316	A	442	GLU	-1	-0.862	-0.925	46.299	-6.352	-6.352	0.000	0.000	0.000	0.000
317	A	443	PHE	0	-0.046	-0.006	49.217	0.102	0.102	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:127:LYS)