FMO DATABASE

FMODB ID: G5Q51

Calculation Name: 3G9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G9Q

Chain ID: A

ChEMBL ID:

UniProt ID: P37580

Base Structure: X-ray

Registration Date: 2023-09-20

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3396413.295236
FMO2-HF: Nuclear repulsion	3295666.796452
FMO2-HF: Total energy	-100746.498784
FMO2-MP2: Total energy	-101046.086485

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:54:ILE)

Summations of interaction energy for fragment #1(A:54:ILE)

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.
-4.825	-0.439	5.738	-2.827	-7.296	-0.008

Interaction energy analysis for fragmet #1(A:54:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.026

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	56	LYS	1	0.919	0.965	3.118	-0.961	1.599	0.073	-1.224	-1.409	-0.003
4	A	57	HIS	0	-0.034	-0.022	5.517	0.417	0.417	0.000	0.000	0.000	0.000
5	A	58	PRO	0	-0.049	-0.005	4.941	0.234	0.234	0.000	0.000	0.000	0.000
6	A	59	LYS	1	0.957	0.959	7.136	0.093	0.093	0.000	0.000	0.000	0.000
7	A	60	ARG	1	0.843	0.916	9.696	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	61	VAL	0	0.065	0.050	7.350	0.049	0.049	0.000	0.000	0.000	0.000
9	A	62	VAL	0	0.017	0.022	9.339	0.013	0.013	0.000	0.000	0.000	0.000
10	A	63	VAL	0	-0.003	-0.019	9.909	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	64	MET	0	-0.017	-0.016	11.716	0.028	0.028	0.000	0.000	0.000	0.000
12	A	65	ALA	0	0.013	0.030	12.857	0.013	0.013	0.000	0.000	0.000	0.000
13	A	66	ASP	-1	-0.825	-0.939	14.546	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	67	GLY	0	-0.011	-0.006	17.234	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	68	TYR	0	0.019	-0.011	11.861	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	69	TYR	0	-0.009	0.013	13.439	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	70	GLY	0	0.034	-0.003	14.924	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	71	TYR	0	-0.037	-0.014	12.297	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	72	PHE	0	0.012	0.006	6.811	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	73	LYS	1	0.964	1.007	12.135	0.174	0.174	0.000	0.000	0.000	0.000
21	A	74	THR	0	-0.058	-0.036	15.605	0.014	0.014	0.000	0.000	0.000	0.000
22	A	75	LEU	0	-0.025	-0.026	10.153	0.024	0.024	0.000	0.000	0.000	0.000
23	A	76	GLY	0	-0.092	-0.044	13.647	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	77	ILE	0	-0.012	0.012	8.157	0.010	0.010	0.000	0.000	0.000	0.000
25	A	78	ASN	0	-0.043	-0.027	11.359	0.052	0.052	0.000	0.000	0.000	0.000
26	A	79	VAL	0	-0.027	-0.011	11.757	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	80	VAL	0	0.025	0.010	12.778	0.026	0.026	0.000	0.000	0.000	0.000
28	A	81	GLY	0	-0.017	-0.007	14.297	0.029	0.029	0.000	0.000	0.000	0.000
29	A	82	ALA	0	-0.002	0.002	14.413	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	83	PRO	0	0.040	0.037	16.161	0.016	0.016	0.000	0.000	0.000	0.000
31	A	84	GLU	-1	-0.816	-0.949	19.026	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	85	ASN	0	-0.044	0.003	21.274	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	86	VAL	0	0.104	0.042	17.985	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	87	PHE	0	-0.039	-0.020	20.078	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	88	LYS	1	0.851	0.906	24.239	0.040	0.040	0.000	0.000	0.000	0.000
36	A	89	ASN	0	0.025	0.022	22.433	0.009	0.009	0.000	0.000	0.000	0.000
37	A	90	PRO	0	0.020	0.021	25.797	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	91	TYR	0	-0.010	-0.006	24.637	0.000	0.000	0.000	0.000	0.000	0.000
39	A	92	TYR	0	-0.013	0.018	18.899	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	93	LYS	1	0.962	0.987	23.848	0.052	0.052	0.000	0.000	0.000	0.000
41	A	94	GLY	0	0.007	0.017	25.983	0.005	0.005	0.000	0.000	0.000	0.000
42	A	95	LYS	1	0.835	0.895	26.220	0.082	0.082	0.000	0.000	0.000	0.000
43	A	96	THR	0	-0.109	-0.053	20.162	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	97	ASN	0	0.063	0.021	21.504	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	98	GLY	0	-0.039	-0.015	21.893	0.004	0.004	0.000	0.000	0.000	0.000
46	A	99	VAL	0	-0.038	0.002	17.853	0.012	0.012	0.000	0.000	0.000	0.000
47	A	100	GLU	-1	-0.806	-0.906	17.397	-0.120	-0.120	0.000	0.000	0.000	0.000
48	A	101	ASN	0	-0.023	-0.015	18.327	0.007	0.007	0.000	0.000	0.000	0.000
49	A	102	ILE	0	0.015	0.018	18.956	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	103	GLY	0	-0.009	-0.011	19.509	0.011	0.011	0.000	0.000	0.000	0.000
51	A	104	ASP	-1	-0.848	-0.942	20.918	0.010	0.010	0.000	0.000	0.000	0.000
52	A	105	GLY	0	0.002	0.002	17.243	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	106	THR	0	-0.067	-0.029	17.761	0.009	0.009	0.000	0.000	0.000	0.000
54	A	107	SER	0	-0.028	-0.023	19.033	0.018	0.018	0.000	0.000	0.000	0.000
55	A	108	VAL	0	0.062	0.021	15.787	0.002	0.002	0.000	0.000	0.000	0.000
56	A	109	GLU	-1	-0.891	-0.957	17.204	0.133	0.133	0.000	0.000	0.000	0.000
57	A	110	LYS	1	0.948	0.982	19.376	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	111	VAL	0	-0.015	-0.006	12.684	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	112	ILE	0	-0.021	-0.010	15.038	0.030	0.030	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.924	-0.956	16.755	0.141	0.141	0.000	0.000	0.000	0.000
61	A	114	LEU	0	-0.083	-0.027	15.081	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	115	ASN	0	-0.027	-0.019	13.832	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	116	PRO	0	-0.011	0.004	9.493	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	117	ASP	-1	-0.819	-0.911	7.302	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	118	LEU	0	0.016	-0.020	2.162	0.415	-0.585	3.059	-0.393	-1.666	-0.001
66	A	119	ILE	0	0.011	0.020	5.604	-0.125	-0.125	0.000	0.000	0.000	0.000
67	A	120	ILE	0	0.012	0.022	6.214	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	121	VAL	0	0.005	0.000	8.066	0.045	0.045	0.000	0.000	0.000	0.000
69	A	122	TRP	0	0.054	0.014	10.407	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.038	-0.027	11.219	0.013	0.013	0.000	0.000	0.000	0.000
71	A	124	THR	0	-0.038	-0.013	13.605	0.016	0.016	0.000	0.000	0.000	0.000
72	A	125	GLN	0	-0.010	-0.030	15.866	0.005	0.005	0.000	0.000	0.000	0.000
73	A	126	GLY	0	0.038	0.025	18.218	0.003	0.003	0.000	0.000	0.000	0.000
74	A	127	ALA	0	0.028	0.009	15.394	0.003	0.003	0.000	0.000	0.000	0.000
75	A	128	ASP	-1	-0.866	-0.926	16.079	0.166	0.166	0.000	0.000	0.000	0.000
76	A	129	ILE	0	0.050	0.012	10.044	0.025	0.025	0.000	0.000	0.000	0.000
77	A	130	LYS	1	0.960	0.984	11.589	-0.179	-0.179	0.000	0.000	0.000	0.000
78	A	131	LYS	1	0.902	0.949	13.032	-0.100	-0.100	0.000	0.000	0.000	0.000
79	A	132	LEU	0	0.010	-0.022	10.740	0.044	0.044	0.000	0.000	0.000	0.000
80	A	133	GLU	-1	-0.928	-0.964	8.140	0.428	0.428	0.000	0.000	0.000	0.000
81	A	134	LYS	1	0.884	0.954	9.326	-0.336	-0.336	0.000	0.000	0.000	0.000
82	A	135	ILE	0	-0.036	0.009	11.309	0.073	0.073	0.000	0.000	0.000	0.000
83	A	136	ALA	0	0.011	0.014	7.433	0.059	0.059	0.000	0.000	0.000	0.000
84	A	137	PRO	0	-0.014	-0.006	2.470	-0.877	-0.062	0.772	-0.594	-0.992	-0.003
85	A	138	THR	0	0.023	0.010	4.488	-0.908	-0.770	-0.001	-0.015	-0.122	0.000
86	A	139	VAL	0	-0.063	-0.025	2.492	-1.196	-0.430	1.200	-0.310	-1.656	-0.002
87	A	140	ALA	0	0.016	0.004	5.170	0.058	0.075	-0.001	-0.003	-0.012	0.000
88	A	141	VAL	0	-0.005	0.002	7.415	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	142	LYS	1	0.909	0.940	9.553	0.149	0.149	0.000	0.000	0.000	0.000
90	A	143	TYR	0	0.039	0.011	12.815	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	144	ASP	-1	-0.900	-0.952	15.373	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	145	LYS	1	0.870	0.970	10.977	0.224	0.224	0.000	0.000	0.000	0.000
93	A	146	LEU	0	-0.065	-0.049	10.876	0.007	0.007	0.000	0.000	0.000	0.000
94	A	147	ASP	-1	-0.839	-0.918	14.944	-0.166	-0.166	0.000	0.000	0.000	0.000
95	A	148	ASN	0	0.040	0.012	17.226	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	149	ILE	0	0.023	0.016	16.772	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	150	GLU	-1	-0.913	-0.975	15.135	-0.268	-0.268	0.000	0.000	0.000	0.000
98	A	151	GLN	0	-0.023	-0.014	9.997	0.004	0.004	0.000	0.000	0.000	0.000
99	A	152	LEU	0	0.015	0.005	11.418	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	153	LYS	1	0.945	0.969	11.921	0.236	0.236	0.000	0.000	0.000	0.000
101	A	154	GLU	-1	-0.913	-0.944	7.430	-0.499	-0.499	0.000	0.000	0.000	0.000
102	A	155	PHE	0	0.050	0.005	6.693	-0.152	-0.152	0.000	0.000	0.000	0.000
103	A	156	ALA	0	0.024	0.034	7.355	-0.183	-0.183	0.000	0.000	0.000	0.000
104	A	157	LYS	1	0.945	0.995	7.500	0.755	0.755	0.000	0.000	0.000	0.000
105	A	158	MET	0	-0.086	-0.038	2.672	-1.321	-0.364	0.636	-0.254	-1.340	0.001
106	A	159	THR	0	-0.019	-0.033	4.220	-0.897	-0.764	0.000	-0.034	-0.099	0.000
107	A	160	GLY	0	0.006	0.031	5.977	0.056	0.056	0.000	0.000	0.000	0.000
108	A	161	THR	0	0.005	-0.019	9.013	0.172	0.172	0.000	0.000	0.000	0.000
109	A	162	GLU	-1	-0.869	-0.959	10.975	-0.662	-0.662	0.000	0.000	0.000	0.000
110	A	163	ASP	-1	-0.806	-0.912	13.615	-0.290	-0.290	0.000	0.000	0.000	0.000
111	A	164	LYS	1	0.895	0.959	14.727	0.350	0.350	0.000	0.000	0.000	0.000
112	A	165	ALA	0	-0.021	-0.013	13.787	0.035	0.035	0.000	0.000	0.000	0.000
113	A	166	GLU	-1	-0.931	-0.957	15.872	-0.254	-0.254	0.000	0.000	0.000	0.000
114	A	167	LYS	1	0.948	0.987	18.693	0.205	0.205	0.000	0.000	0.000	0.000
115	A	168	TRP	0	-0.080	-0.058	18.747	0.018	0.018	0.000	0.000	0.000	0.000
116	A	169	LEU	0	0.061	0.033	17.707	0.019	0.019	0.000	0.000	0.000	0.000
117	A	170	ALA	0	0.040	0.045	21.285	0.018	0.018	0.000	0.000	0.000	0.000
118	A	171	LYS	1	0.828	0.914	22.576	0.187	0.187	0.000	0.000	0.000	0.000
119	A	172	TRP	0	0.014	0.003	22.972	0.014	0.014	0.000	0.000	0.000	0.000
120	A	173	ASP	-1	-0.791	-0.905	24.958	-0.140	-0.140	0.000	0.000	0.000	0.000
121	A	174	LYS	1	0.890	0.951	27.025	0.112	0.112	0.000	0.000	0.000	0.000
122	A	175	LYS	1	0.795	0.873	26.353	0.137	0.137	0.000	0.000	0.000	0.000
123	A	176	VAL	0	0.056	0.038	27.264	0.009	0.009	0.000	0.000	0.000	0.000
124	A	177	ALA	0	0.004	0.010	30.125	0.008	0.008	0.000	0.000	0.000	0.000
125	A	178	ALA	0	-0.022	-0.016	32.778	0.007	0.007	0.000	0.000	0.000	0.000
126	A	179	ALA	0	0.035	0.017	32.997	0.006	0.006	0.000	0.000	0.000	0.000
127	A	180	LYS	1	0.962	0.990	33.518	0.084	0.084	0.000	0.000	0.000	0.000
128	A	181	THR	0	-0.038	-0.023	35.560	0.005	0.005	0.000	0.000	0.000	0.000
129	A	182	LYS	1	0.885	0.953	37.906	0.070	0.070	0.000	0.000	0.000	0.000
130	A	183	ILE	0	0.047	0.026	36.373	0.004	0.004	0.000	0.000	0.000	0.000
131	A	184	LYS	1	0.944	0.971	38.860	0.063	0.063	0.000	0.000	0.000	0.000
132	A	185	LYS	1	0.917	0.971	41.276	0.057	0.057	0.000	0.000	0.000	0.000
133	A	186	ALA	0	-0.003	0.000	42.718	0.002	0.002	0.000	0.000	0.000	0.000
134	A	187	VAL	0	-0.004	0.003	41.042	0.002	0.002	0.000	0.000	0.000	0.000
135	A	188	GLY	0	-0.003	0.002	44.154	0.002	0.002	0.000	0.000	0.000	0.000
136	A	189	ASP	-1	-0.962	-0.983	42.948	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	190	LYS	1	0.875	0.950	44.382	0.042	0.042	0.000	0.000	0.000	0.000
138	A	191	THR	0	-0.049	-0.035	41.957	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	192	ILE	0	0.009	-0.002	36.175	0.001	0.001	0.000	0.000	0.000	0.000
140	A	193	SER	0	0.017	0.029	38.719	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	194	ILE	0	0.012	0.008	32.693	0.000	0.000	0.000	0.000	0.000	0.000
142	A	195	MET	0	-0.002	0.001	36.213	0.002	0.002	0.000	0.000	0.000	0.000
143	A	196	GLN	0	0.023	0.007	31.597	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	197	THR	0	-0.030	0.011	36.417	0.002	0.002	0.000	0.000	0.000	0.000
145	A	198	ASN	0	0.031	-0.006	36.154	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	199	GLY	0	0.018	0.029	38.275	0.001	0.001	0.000	0.000	0.000	0.000
147	A	200	LYS	1	0.941	0.945	41.576	0.017	0.017	0.000	0.000	0.000	0.000
148	A	201	ASP	-1	-0.923	-0.934	39.037	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	202	ILE	0	-0.006	-0.012	39.374	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	203	TYR	0	-0.009	-0.003	34.548	0.000	0.000	0.000	0.000	0.000	0.000
151	A	204	VAL	0	-0.011	0.007	36.651	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	205	PHE	0	-0.007	-0.042	30.941	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	206	GLY	0	0.053	0.039	32.099	0.002	0.002	0.000	0.000	0.000	0.000
154	A	207	LYS	1	0.863	0.924	29.341	0.079	0.079	0.000	0.000	0.000	0.000
155	A	208	ASP	-1	-0.899	-0.962	26.035	-0.100	-0.100	0.000	0.000	0.000	0.000
156	A	209	PHE	0	0.037	0.014	26.310	0.002	0.002	0.000	0.000	0.000	0.000
157	A	210	GLY	0	0.024	0.025	25.753	0.003	0.003	0.000	0.000	0.000	0.000
158	A	211	ARG	1	0.940	0.969	26.391	0.068	0.068	0.000	0.000	0.000	0.000
159	A	212	GLY	0	0.062	0.021	27.923	0.004	0.004	0.000	0.000	0.000	0.000
160	A	213	GLY	0	0.014	0.014	29.213	0.001	0.001	0.000	0.000	0.000	0.000
161	A	214	SER	0	0.004	-0.008	25.658	0.001	0.001	0.000	0.000	0.000	0.000
162	A	215	ILE	0	0.018	0.023	25.676	0.000	0.000	0.000	0.000	0.000	0.000
163	A	216	ILE	0	0.022	0.000	29.027	0.002	0.002	0.000	0.000	0.000	0.000
164	A	217	TYR	0	-0.055	-0.075	31.927	0.002	0.002	0.000	0.000	0.000	0.000
165	A	218	LYS	1	0.865	0.939	26.990	0.102	0.102	0.000	0.000	0.000	0.000
166	A	219	ASP	-1	-0.876	-0.930	26.895	-0.120	-0.120	0.000	0.000	0.000	0.000
167	A	220	LEU	0	-0.032	-0.025	30.084	0.002	0.002	0.000	0.000	0.000	0.000
168	A	221	GLY	0	-0.087	-0.037	33.361	0.004	0.004	0.000	0.000	0.000	0.000
169	A	222	LEU	0	0.002	0.008	35.340	0.004	0.004	0.000	0.000	0.000	0.000
170	A	223	GLN	0	0.039	0.015	37.111	0.000	0.000	0.000	0.000	0.000	0.000
171	A	224	ALA	0	0.036	0.022	37.835	0.000	0.000	0.000	0.000	0.000	0.000
172	A	225	THR	0	0.022	0.024	39.966	0.000	0.000	0.000	0.000	0.000	0.000
173	A	226	LYS	1	0.943	0.965	41.695	0.039	0.039	0.000	0.000	0.000	0.000
174	A	227	LEU	0	0.057	0.022	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	228	THR	0	0.050	0.013	37.536	0.000	0.000	0.000	0.000	0.000	0.000
176	A	229	LYS	1	0.824	0.905	37.391	0.054	0.054	0.000	0.000	0.000	0.000
177	A	230	GLU	-1	-0.931	-0.977	37.590	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	231	LYS	1	0.910	0.961	38.675	0.036	0.036	0.000	0.000	0.000	0.000
179	A	232	ALA	0	0.030	0.022	34.644	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	233	ILE	0	-0.045	-0.029	32.820	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	234	ASP	-1	-0.897	-0.920	33.463	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	235	GLN	0	-0.051	-0.045	34.898	0.004	0.004	0.000	0.000	0.000	0.000
183	A	236	GLY	0	0.008	0.027	33.825	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	237	PRO	0	-0.003	-0.001	29.623	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	238	GLY	0	0.066	0.037	28.778	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	239	TYR	0	-0.047	-0.023	30.437	0.000	0.000	0.000	0.000	0.000	0.000
187	A	240	THR	0	-0.003	-0.011	33.192	0.002	0.002	0.000	0.000	0.000	0.000
188	A	241	SER	0	0.013	0.019	36.650	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	242	ILE	0	-0.027	-0.014	38.337	0.001	0.001	0.000	0.000	0.000	0.000
190	A	243	SER	0	0.025	0.007	41.986	0.000	0.000	0.000	0.000	0.000	0.000
191	A	244	LEU	0	0.042	0.005	45.192	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	245	GLU	-1	-0.904	-0.967	46.904	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	246	LYS	1	0.932	0.973	45.552	0.026	0.026	0.000	0.000	0.000	0.000
194	A	247	LEU	0	0.032	0.020	43.325	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	248	PRO	0	-0.039	-0.030	46.029	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	249	ASP	-1	-0.879	-0.921	46.876	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	250	PHE	0	-0.098	-0.061	40.721	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	251	ALA	0	-0.041	-0.024	43.430	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	252	GLY	0	0.051	0.032	43.224	0.001	0.001	0.000	0.000	0.000	0.000
200	A	253	ASP	-1	-0.907	-0.943	44.289	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	254	TYR	0	-0.015	-0.020	41.570	0.001	0.001	0.000	0.000	0.000	0.000
202	A	255	ILE	0	-0.047	-0.019	40.328	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	256	PHE	0	0.017	0.028	35.852	0.000	0.000	0.000	0.000	0.000	0.000
204	A	257	ALA	0	0.026	0.012	37.066	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	258	GLY	0	0.002	-0.005	36.692	0.000	0.000	0.000	0.000	0.000	0.000
206	A	259	PRO	0	0.011	0.011	35.694	0.000	0.000	0.000	0.000	0.000	0.000
207	A	260	TRP	0	-0.016	-0.008	29.767	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	261	GLN	0	0.033	-0.011	29.300	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	262	SER	0	-0.014	-0.002	32.599	0.001	0.001	0.000	0.000	0.000	0.000
210	A	263	GLY	0	-0.022	-0.003	33.442	0.002	0.002	0.000	0.000	0.000	0.000
211	A	264	GLY	0	-0.003	-0.012	34.831	0.000	0.000	0.000	0.000	0.000	0.000
212	A	265	ASP	-1	-0.878	-0.925	37.664	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	266	ASP	-1	-0.848	-0.945	38.827	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	267	GLY	0	-0.016	-0.006	40.858	0.001	0.001	0.000	0.000	0.000	0.000
215	A	268	GLY	0	0.005	0.016	43.624	0.001	0.001	0.000	0.000	0.000	0.000
216	A	269	VAL	0	0.020	0.013	42.986	0.001	0.001	0.000	0.000	0.000	0.000
217	A	270	PHE	0	-0.072	-0.044	40.160	0.000	0.000	0.000	0.000	0.000	0.000
218	A	271	GLU	-1	-0.911	-0.949	46.180	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	272	SER	0	-0.034	-0.014	48.389	0.001	0.001	0.000	0.000	0.000	0.000
220	A	273	SER	0	0.005	-0.021	50.760	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	274	ILE	0	0.035	0.009	48.875	0.000	0.000	0.000	0.000	0.000	0.000
222	A	275	TRP	0	0.033	0.024	42.640	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	276	LYS	1	0.906	0.947	48.775	0.021	0.021	0.000	0.000	0.000	0.000
224	A	277	ASN	0	-0.038	-0.031	51.003	0.000	0.000	0.000	0.000	0.000	0.000
225	A	278	LEU	0	0.014	0.040	46.193	0.000	0.000	0.000	0.000	0.000	0.000
226	A	279	ASN	0	0.066	0.020	48.871	0.001	0.001	0.000	0.000	0.000	0.000
227	A	280	ALA	0	0.007	0.018	45.393	0.000	0.000	0.000	0.000	0.000	0.000
228	A	281	VAL	0	0.008	0.007	46.431	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	282	LYS	1	0.866	0.945	48.304	0.028	0.028	0.000	0.000	0.000	0.000
230	A	283	ASN	0	-0.050	-0.021	49.484	0.001	0.001	0.000	0.000	0.000	0.000
231	A	284	GLY	0	0.051	0.033	48.135	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	285	HIS	1	0.787	0.910	44.718	0.038	0.038	0.000	0.000	0.000	0.000
233	A	286	VAL	0	0.037	0.021	42.522	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	287	TYR	0	-0.010	-0.018	38.635	0.001	0.001	0.000	0.000	0.000	0.000
235	A	288	LYS	1	0.971	0.975	38.642	0.037	0.037	0.000	0.000	0.000	0.000
236	A	289	MET	0	-0.004	0.012	32.440	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	290	ASP	-1	-0.876	-0.955	31.250	-0.052	-0.052	0.000	0.000	0.000	0.000
238	A	291	PRO	0	-0.057	-0.026	30.903	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	292	ILE	0	0.020	0.006	26.810	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	293	GLY	0	0.029	0.023	26.432	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	294	PHE	0	-0.052	-0.056	26.184	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	295	TYR	0	-0.038	0.011	22.951	0.001	0.001	0.000	0.000	0.000	0.000
243	A	296	PHE	0	0.000	-0.003	20.020	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	297	THR	0	0.011	-0.005	19.622	0.010	0.010	0.000	0.000	0.000	0.000
245	A	298	ASP	-1	-0.736	-0.860	17.253	-0.175	-0.175	0.000	0.000	0.000	0.000
246	A	299	PRO	0	0.010	-0.022	16.456	0.017	0.017	0.000	0.000	0.000	0.000
247	A	300	ILE	0	0.012	0.019	18.839	0.013	0.013	0.000	0.000	0.000	0.000
248	A	301	SER	0	-0.005	-0.019	21.280	0.019	0.019	0.000	0.000	0.000	0.000
249	A	302	LEU	0	-0.033	0.006	21.058	0.012	0.012	0.000	0.000	0.000	0.000
250	A	303	GLU	-1	-0.857	-0.914	23.341	-0.139	-0.139	0.000	0.000	0.000	0.000
251	A	304	GLY	0	0.031	0.016	25.658	0.008	0.008	0.000	0.000	0.000	0.000
252	A	305	GLN	0	-0.055	-0.025	25.085	0.008	0.008	0.000	0.000	0.000	0.000
253	A	306	LEU	0	0.000	-0.003	28.162	0.007	0.007	0.000	0.000	0.000	0.000
254	A	307	GLU	-1	-0.967	-0.963	29.986	-0.076	-0.076	0.000	0.000	0.000	0.000
255	A	308	PHE	0	0.031	0.013	31.698	0.005	0.005	0.000	0.000	0.000	0.000
256	A	309	ILE	0	-0.009	0.030	30.429	0.005	0.005	0.000	0.000	0.000	0.000
257	A	310	THR	0	-0.026	-0.056	33.380	0.004	0.004	0.000	0.000	0.000	0.000
258	A	311	GLU	-1	-0.893	-0.931	35.864	-0.052	-0.052	0.000	0.000	0.000	0.000
259	A	312	SER	0	-0.072	-0.088	36.847	0.005	0.005	0.000	0.000	0.000	0.000
260	A	313	LEU	0	-0.038	-0.027	37.758	0.003	0.003	0.000	0.000	0.000	0.000
261	A	314	THR	0	-0.113	-0.060	39.748	0.001	0.001	0.000	0.000	0.000	0.000
262	A	315	LYS	1	0.913	0.999	41.388	0.047	0.047	0.000	0.000	0.000	0.000
263	A	316	LEU	0	-0.030	-0.026	43.737	0.001	0.001	0.000	0.000	0.000	0.000
264	A	317	GLU	-1	-0.919	-0.948	47.543	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:54:ILE)