FMO DATABASE

FMODB ID: NN3NQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3405215.733391
FMO2-HF: Nuclear repulsion	3304465.531962
FMO2-HF: Total energy	-100750.201428
FMO2-MP2: Total energy	-101049.607935

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.
-5.977	0.594	5.131	-3.381	-8.319	-0.012

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 : 0.019 / q_NPA : 0.003

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	0.836	0.925	2.781	-0.550	2.466	0.251	-1.461	-1.806	-0.002
4	A	57	HIS	0	-0.029	-0.025	5.598	0.430	0.430	0.000	0.000	0.000	0.000
5	A	58	PRO	0	-0.031	0.005	5.567	0.159	0.159	0.000	0.000	0.000	0.000
6	A	59	LYS	1	0.959	0.958	7.832	-0.328	-0.328	0.000	0.000	0.000	0.000
7	A	60	ARG	1	0.833	0.921	10.132	-0.332	-0.332	0.000	0.000	0.000	0.000
8	A	61	VAL	0	0.055	0.038	7.682	0.097	0.097	0.000	0.000	0.000	0.000
9	A	62	VAL	0	0.008	0.008	9.648	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	63	VAL	0	-0.006	-0.011	10.335	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	64	MET	0	0.025	0.003	12.060	0.014	0.014	0.000	0.000	0.000	0.000
12	A	65	ALA	0	0.010	0.035	12.700	0.001	0.001	0.000	0.000	0.000	0.000
13	A	66	ASP	-1	-0.796	-0.920	14.563	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	67	GLY	0	-0.013	-0.002	17.289	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	68	TYR	0	0.013	-0.027	12.130	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	69	TYR	0	-0.032	-0.041	13.366	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	70	GLY	0	0.022	0.010	14.582	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	71	TYR	0	-0.013	-0.010	12.741	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	72	PHE	0	0.028	0.015	6.603	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	73	LYS	1	0.851	0.922	11.951	0.039	0.039	0.000	0.000	0.000	0.000
21	A	74	THR	0	-0.029	-0.022	15.387	0.016	0.016	0.000	0.000	0.000	0.000
22	A	75	LEU	0	-0.012	-0.009	9.937	0.016	0.016	0.000	0.000	0.000	0.000
23	A	76	GLY	0	-0.052	-0.014	13.620	0.002	0.002	0.000	0.000	0.000	0.000
24	A	77	ILE	0	-0.002	0.010	8.213	0.015	0.015	0.000	0.000	0.000	0.000
25	A	78	ASN	0	-0.036	-0.025	11.565	0.003	0.003	0.000	0.000	0.000	0.000
26	A	79	VAL	0	-0.043	-0.015	11.802	0.042	0.042	0.000	0.000	0.000	0.000
27	A	80	VAL	0	0.024	0.006	13.242	0.003	0.003	0.000	0.000	0.000	0.000
28	A	81	GLY	0	-0.010	0.000	14.469	0.013	0.013	0.000	0.000	0.000	0.000
29	A	82	ALA	0	-0.007	-0.002	14.494	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	83	PRO	0	0.012	0.017	16.558	0.010	0.010	0.000	0.000	0.000	0.000
31	A	84	GLU	-1	-0.766	-0.921	19.488	0.000	0.000	0.000	0.000	0.000	0.000
32	A	85	ASN	0	-0.070	-0.027	21.215	0.005	0.005	0.000	0.000	0.000	0.000
33	A	86	VAL	0	0.002	0.005	17.626	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	87	PHE	0	0.003	0.006	19.986	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	88	LYS	1	0.819	0.902	23.971	0.004	0.004	0.000	0.000	0.000	0.000
36	A	89	ASN	0	0.032	0.028	21.886	0.004	0.004	0.000	0.000	0.000	0.000
37	A	90	PRO	0	0.016	0.012	25.295	0.002	0.002	0.000	0.000	0.000	0.000
38	A	91	TYR	0	-0.041	-0.019	24.613	0.003	0.003	0.000	0.000	0.000	0.000
39	A	92	TYR	0	-0.061	-0.037	18.781	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	93	LYS	1	0.932	0.946	23.386	0.015	0.015	0.000	0.000	0.000	0.000
41	A	94	GLY	0	-0.011	0.015	25.886	0.005	0.005	0.000	0.000	0.000	0.000
42	A	95	LYS	1	0.859	0.914	26.342	0.039	0.039	0.000	0.000	0.000	0.000
43	A	96	THR	0	-0.068	-0.024	20.468	0.003	0.003	0.000	0.000	0.000	0.000
44	A	97	ASN	0	0.020	-0.010	21.673	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	98	GLY	0	0.032	0.028	22.512	0.008	0.008	0.000	0.000	0.000	0.000
46	A	99	VAL	0	-0.025	-0.009	18.156	0.005	0.005	0.000	0.000	0.000	0.000
47	A	100	GLU	-1	-0.737	-0.823	17.342	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	101	ASN	0	-0.022	-0.012	18.537	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	102	ILE	0	0.045	0.027	19.155	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	103	GLY	0	0.024	-0.004	19.803	0.020	0.020	0.000	0.000	0.000	0.000
51	A	104	ASP	-1	-0.788	-0.865	20.745	0.047	0.047	0.000	0.000	0.000	0.000
52	A	105	GLY	0	-0.010	-0.016	17.555	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	106	THR	0	-0.116	-0.072	17.528	0.001	0.001	0.000	0.000	0.000	0.000
54	A	107	SER	0	-0.034	-0.036	19.209	0.016	0.016	0.000	0.000	0.000	0.000
55	A	108	VAL	0	0.034	0.004	15.921	0.014	0.014	0.000	0.000	0.000	0.000
56	A	109	GLU	-1	-0.855	-0.914	17.424	0.178	0.178	0.000	0.000	0.000	0.000
57	A	110	LYS	1	0.908	0.961	19.334	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	111	VAL	0	-0.029	-0.008	12.844	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	112	ILE	0	-0.027	-0.017	15.002	0.056	0.056	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.898	-0.948	16.859	0.212	0.212	0.000	0.000	0.000	0.000
61	A	114	LEU	0	-0.062	-0.024	15.152	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	115	ASN	0	-0.051	-0.023	14.054	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	116	PRO	0	0.021	0.013	9.690	0.016	0.016	0.000	0.000	0.000	0.000
64	A	117	ASP	-1	-0.823	-0.917	7.186	0.603	0.603	0.000	0.000	0.000	0.000
65	A	118	LEU	0	-0.037	-0.026	2.589	-0.306	0.461	0.668	-0.278	-1.158	-0.003
66	A	119	ILE	0	0.008	0.015	5.978	-0.241	-0.241	0.000	0.000	0.000	0.000
67	A	120	ILE	0	-0.031	0.001	6.473	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	121	VAL	0	0.036	0.009	8.393	0.052	0.052	0.000	0.000	0.000	0.000
69	A	122	TRP	0	0.060	0.034	10.556	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.057	-0.031	10.936	0.016	0.016	0.000	0.000	0.000	0.000
71	A	124	THR	0	-0.021	-0.025	13.267	0.009	0.009	0.000	0.000	0.000	0.000
72	A	125	GLN	0	-0.033	-0.028	15.678	0.004	0.004	0.000	0.000	0.000	0.000
73	A	126	GLY	0	0.037	0.029	17.937	0.004	0.004	0.000	0.000	0.000	0.000
74	A	127	ALA	0	0.039	0.018	15.035	0.014	0.014	0.000	0.000	0.000	0.000
75	A	128	ASP	-1	-0.827	-0.896	15.922	0.130	0.130	0.000	0.000	0.000	0.000
76	A	129	ILE	0	0.040	0.000	9.839	0.037	0.037	0.000	0.000	0.000	0.000
77	A	130	LYS	1	0.835	0.899	10.701	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	131	LYS	1	0.856	0.910	13.109	-0.092	-0.092	0.000	0.000	0.000	0.000
79	A	132	LEU	0	0.006	0.004	10.161	0.056	0.056	0.000	0.000	0.000	0.000
80	A	133	GLU	-1	-0.795	-0.882	7.806	0.271	0.271	0.000	0.000	0.000	0.000
81	A	134	LYS	1	0.896	0.961	8.917	-0.336	-0.336	0.000	0.000	0.000	0.000
82	A	135	ILE	0	-0.044	-0.009	11.539	0.050	0.050	0.000	0.000	0.000	0.000
83	A	136	ALA	0	0.027	0.015	7.368	0.084	0.084	0.000	0.000	0.000	0.000
84	A	137	PRO	0	0.000	0.003	2.598	-1.114	-0.144	0.630	-0.529	-1.070	0.000
85	A	138	THR	0	0.012	0.003	4.580	-0.916	-0.783	-0.001	-0.017	-0.114	0.000
86	A	139	VAL	0	-0.044	-0.028	2.449	-1.248	-0.904	2.297	-0.445	-2.196	-0.004
87	A	140	ALA	0	0.021	0.009	4.972	0.096	0.126	-0.001	-0.007	-0.022	0.000
88	A	141	VAL	0	0.003	0.003	7.067	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	142	LYS	1	0.915	0.945	9.358	0.263	0.263	0.000	0.000	0.000	0.000
90	A	143	TYR	0	0.013	-0.012	12.672	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	144	ASP	-1	-0.869	-0.925	15.353	-0.146	-0.146	0.000	0.000	0.000	0.000
92	A	145	LYS	1	0.775	0.899	10.290	0.412	0.412	0.000	0.000	0.000	0.000
93	A	146	LEU	0	-0.073	-0.039	10.982	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	147	ASP	-1	-0.816	-0.910	15.199	-0.192	-0.192	0.000	0.000	0.000	0.000
95	A	148	ASN	0	0.021	0.035	17.057	0.003	0.003	0.000	0.000	0.000	0.000
96	A	149	ILE	0	0.050	0.020	16.431	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	150	GLU	-1	-0.803	-0.905	14.623	-0.307	-0.307	0.000	0.000	0.000	0.000
98	A	151	GLN	0	-0.034	0.003	10.223	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	152	LEU	0	-0.018	-0.009	11.487	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	153	LYS	1	0.841	0.900	11.666	0.234	0.234	0.000	0.000	0.000	0.000
101	A	154	GLU	-1	-0.802	-0.884	7.471	-0.598	-0.598	0.000	0.000	0.000	0.000
102	A	155	PHE	0	0.017	-0.011	6.934	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	156	ALA	0	0.045	0.028	7.109	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	157	LYS	1	0.819	0.891	7.453	0.789	0.789	0.000	0.000	0.000	0.000
105	A	158	MET	0	-0.048	-0.004	2.388	-1.014	-0.401	1.216	-0.316	-1.513	-0.001
106	A	159	THR	0	-0.002	-0.012	3.276	-1.493	-0.795	0.071	-0.328	-0.440	-0.002
107	A	160	GLY	0	-0.042	-0.010	5.482	0.051	0.051	0.000	0.000	0.000	0.000
108	A	161	THR	0	0.026	0.011	8.386	0.088	0.088	0.000	0.000	0.000	0.000
109	A	162	GLU	-1	-0.770	-0.885	10.649	-0.588	-0.588	0.000	0.000	0.000	0.000
110	A	163	ASP	-1	-0.828	-0.912	13.152	-0.240	-0.240	0.000	0.000	0.000	0.000
111	A	164	LYS	1	0.832	0.905	14.525	0.223	0.223	0.000	0.000	0.000	0.000
112	A	165	ALA	0	-0.015	-0.003	13.793	0.025	0.025	0.000	0.000	0.000	0.000
113	A	166	GLU	-1	-0.920	-0.956	15.873	-0.204	-0.204	0.000	0.000	0.000	0.000
114	A	167	LYS	1	0.933	0.964	18.805	0.148	0.148	0.000	0.000	0.000	0.000
115	A	168	TRP	0	-0.059	-0.035	18.615	0.013	0.013	0.000	0.000	0.000	0.000
116	A	169	LEU	0	0.038	0.014	17.741	0.015	0.015	0.000	0.000	0.000	0.000
117	A	170	ALA	0	0.043	0.027	21.362	0.014	0.014	0.000	0.000	0.000	0.000
118	A	171	LYS	1	0.734	0.856	23.642	0.125	0.125	0.000	0.000	0.000	0.000
119	A	172	TRP	0	-0.001	-0.001	22.940	0.014	0.014	0.000	0.000	0.000	0.000
120	A	173	ASP	-1	-0.826	-0.916	24.596	-0.135	-0.135	0.000	0.000	0.000	0.000
121	A	174	LYS	1	0.925	0.963	26.823	0.090	0.090	0.000	0.000	0.000	0.000
122	A	175	LYS	1	0.804	0.895	27.714	0.090	0.090	0.000	0.000	0.000	0.000
123	A	176	VAL	0	0.057	0.025	27.242	0.008	0.008	0.000	0.000	0.000	0.000
124	A	177	ALA	0	0.006	0.009	30.105	0.006	0.006	0.000	0.000	0.000	0.000
125	A	178	ALA	0	-0.031	-0.011	32.673	0.006	0.006	0.000	0.000	0.000	0.000
126	A	179	ALA	0	0.023	0.016	32.711	0.005	0.005	0.000	0.000	0.000	0.000
127	A	180	LYS	1	0.874	0.928	33.235	0.080	0.080	0.000	0.000	0.000	0.000
128	A	181	THR	0	-0.031	-0.020	35.498	0.004	0.004	0.000	0.000	0.000	0.000
129	A	182	LYS	1	0.805	0.907	37.862	0.052	0.052	0.000	0.000	0.000	0.000
130	A	183	ILE	0	0.000	0.002	36.941	0.003	0.003	0.000	0.000	0.000	0.000
131	A	184	LYS	1	0.798	0.867	38.594	0.058	0.058	0.000	0.000	0.000	0.000
132	A	185	LYS	1	0.925	0.968	41.101	0.047	0.047	0.000	0.000	0.000	0.000
133	A	186	ALA	0	-0.021	-0.002	42.670	0.002	0.002	0.000	0.000	0.000	0.000
134	A	187	VAL	0	-0.012	-0.002	41.413	0.002	0.002	0.000	0.000	0.000	0.000
135	A	188	GLY	0	0.041	0.031	44.462	0.001	0.001	0.000	0.000	0.000	0.000
136	A	189	ASP	-1	-0.895	-0.934	42.923	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	190	LYS	1	0.834	0.910	44.239	0.037	0.037	0.000	0.000	0.000	0.000
138	A	191	THR	0	-0.045	-0.025	42.081	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	192	ILE	0	-0.020	-0.017	36.655	0.002	0.002	0.000	0.000	0.000	0.000
140	A	193	SER	0	-0.008	0.002	38.535	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	194	ILE	0	0.015	0.018	32.629	0.001	0.001	0.000	0.000	0.000	0.000
142	A	195	MET	0	-0.008	-0.004	36.164	0.001	0.001	0.000	0.000	0.000	0.000
143	A	196	GLN	0	-0.032	-0.007	31.657	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	197	THR	0	-0.058	-0.016	36.425	0.000	0.000	0.000	0.000	0.000	0.000
145	A	198	ASN	0	0.046	0.000	35.707	0.001	0.001	0.000	0.000	0.000	0.000
146	A	199	GLY	0	0.050	0.031	38.554	0.001	0.001	0.000	0.000	0.000	0.000
147	A	200	LYS	1	0.863	0.905	41.626	0.019	0.019	0.000	0.000	0.000	0.000
148	A	201	ASP	-1	-0.827	-0.872	38.535	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	202	ILE	0	-0.004	-0.003	39.592	0.000	0.000	0.000	0.000	0.000	0.000
150	A	203	TYR	0	-0.029	0.005	34.496	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	204	VAL	0	0.013	0.002	36.627	0.000	0.000	0.000	0.000	0.000	0.000
152	A	205	PHE	0	0.002	-0.026	31.202	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	206	GLY	0	0.056	0.018	32.090	0.002	0.002	0.000	0.000	0.000	0.000
154	A	207	LYS	1	0.788	0.884	29.150	0.087	0.087	0.000	0.000	0.000	0.000
155	A	208	ASP	-1	-0.844	-0.927	25.970	-0.111	-0.111	0.000	0.000	0.000	0.000
156	A	209	PHE	0	0.055	0.028	26.215	0.000	0.000	0.000	0.000	0.000	0.000
157	A	210	GLY	0	0.063	0.043	25.600	0.005	0.005	0.000	0.000	0.000	0.000
158	A	211	ARG	1	0.866	0.921	26.299	0.068	0.068	0.000	0.000	0.000	0.000
159	A	212	GLY	0	0.079	0.037	28.175	0.004	0.004	0.000	0.000	0.000	0.000
160	A	213	GLY	0	-0.010	0.003	29.295	0.000	0.000	0.000	0.000	0.000	0.000
161	A	214	SER	0	-0.003	-0.007	25.952	0.001	0.001	0.000	0.000	0.000	0.000
162	A	215	ILE	0	0.028	0.021	25.689	0.002	0.002	0.000	0.000	0.000	0.000
163	A	216	ILE	0	0.026	0.017	29.304	0.002	0.002	0.000	0.000	0.000	0.000
164	A	217	TYR	0	-0.047	-0.050	31.922	0.001	0.001	0.000	0.000	0.000	0.000
165	A	218	LYS	1	0.840	0.924	25.018	0.118	0.118	0.000	0.000	0.000	0.000
166	A	219	ASP	-1	-0.861	-0.932	26.367	-0.115	-0.115	0.000	0.000	0.000	0.000
167	A	220	LEU	0	0.007	-0.005	29.645	0.003	0.003	0.000	0.000	0.000	0.000
168	A	221	GLY	0	-0.043	-0.003	32.926	0.004	0.004	0.000	0.000	0.000	0.000
169	A	222	LEU	0	0.015	0.008	34.732	0.004	0.004	0.000	0.000	0.000	0.000
170	A	223	GLN	0	0.032	0.009	37.111	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	224	ALA	0	0.034	0.017	38.098	0.001	0.001	0.000	0.000	0.000	0.000
172	A	225	THR	0	0.021	0.015	40.238	0.000	0.000	0.000	0.000	0.000	0.000
173	A	226	LYS	1	0.914	0.939	41.732	0.044	0.044	0.000	0.000	0.000	0.000
174	A	227	LEU	0	0.041	0.017	42.122	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	228	THR	0	0.065	0.014	37.560	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	229	LYS	1	0.799	0.879	36.795	0.061	0.061	0.000	0.000	0.000	0.000
177	A	230	GLU	-1	-0.854	-0.915	37.423	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	231	LYS	1	0.827	0.928	38.382	0.044	0.044	0.000	0.000	0.000	0.000
179	A	232	ALA	0	0.047	0.030	34.507	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	233	ILE	0	-0.098	-0.033	32.773	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	234	ASP	-1	-0.812	-0.896	33.009	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	235	GLN	0	-0.030	-0.016	34.886	0.003	0.003	0.000	0.000	0.000	0.000
183	A	236	GLY	0	0.048	0.042	33.997	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	237	PRO	0	-0.012	-0.001	29.287	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	238	GLY	0	0.015	0.003	29.020	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	239	TYR	0	-0.041	-0.023	30.110	0.001	0.001	0.000	0.000	0.000	0.000
187	A	240	THR	0	-0.022	-0.018	32.933	0.001	0.001	0.000	0.000	0.000	0.000
188	A	241	SER	0	-0.044	-0.033	36.319	0.000	0.000	0.000	0.000	0.000	0.000
189	A	242	ILE	0	-0.034	-0.014	38.302	0.000	0.000	0.000	0.000	0.000	0.000
190	A	243	SER	0	0.005	-0.022	42.025	0.000	0.000	0.000	0.000	0.000	0.000
191	A	244	LEU	0	0.020	-0.003	45.036	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	245	GLU	-1	-0.815	-0.903	47.002	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	246	LYS	1	0.906	0.958	45.986	0.028	0.028	0.000	0.000	0.000	0.000
194	A	247	LEU	0	-0.004	0.012	42.701	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	248	PRO	0	0.005	-0.022	45.666	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	249	ASP	-1	-0.899	-0.932	46.486	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	250	PHE	0	-0.019	-0.026	40.115	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	251	ALA	0	-0.024	0.011	42.910	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	252	GLY	0	0.062	0.033	43.217	0.001	0.001	0.000	0.000	0.000	0.000
200	A	253	ASP	-1	-0.853	-0.901	44.327	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	254	TYR	0	0.001	-0.009	41.683	0.002	0.002	0.000	0.000	0.000	0.000
202	A	255	ILE	0	-0.015	-0.012	40.293	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	256	PHE	0	-0.009	0.010	35.876	0.001	0.001	0.000	0.000	0.000	0.000
204	A	257	ALA	0	0.027	0.007	37.333	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	258	GLY	0	0.004	-0.001	36.658	0.001	0.001	0.000	0.000	0.000	0.000
206	A	259	PRO	0	0.037	0.020	35.887	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	260	TRP	0	-0.003	-0.013	30.347	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	261	GLN	0	0.047	-0.004	28.634	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	262	SER	0	0.017	0.002	32.575	0.001	0.001	0.000	0.000	0.000	0.000
210	A	263	GLY	0	-0.057	-0.009	33.456	0.003	0.003	0.000	0.000	0.000	0.000
211	A	264	GLY	0	-0.004	-0.015	34.673	0.001	0.001	0.000	0.000	0.000	0.000
212	A	265	ASP	-1	-0.837	-0.908	37.978	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	266	ASP	-1	-0.870	-0.937	38.783	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	267	GLY	0	0.052	0.032	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	268	GLY	0	-0.025	0.009	43.745	0.001	0.001	0.000	0.000	0.000	0.000
216	A	269	VAL	0	-0.003	-0.005	43.183	0.000	0.000	0.000	0.000	0.000	0.000
217	A	270	PHE	0	-0.035	-0.017	40.068	0.000	0.000	0.000	0.000	0.000	0.000
218	A	271	GLU	-1	-0.815	-0.897	46.142	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	272	SER	0	-0.041	-0.017	48.286	0.001	0.001	0.000	0.000	0.000	0.000
220	A	273	SER	0	0.007	-0.014	50.663	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	274	ILE	0	0.012	-0.001	47.916	0.000	0.000	0.000	0.000	0.000	0.000
222	A	275	TRP	0	0.048	0.028	42.746	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	276	LYS	1	0.838	0.908	48.712	0.017	0.017	0.000	0.000	0.000	0.000
224	A	277	ASN	0	-0.041	-0.013	51.250	0.001	0.001	0.000	0.000	0.000	0.000
225	A	278	LEU	0	0.020	0.026	46.193	0.000	0.000	0.000	0.000	0.000	0.000
226	A	279	ASN	0	0.012	0.002	47.705	0.001	0.001	0.000	0.000	0.000	0.000
227	A	280	ALA	0	0.042	0.032	45.556	0.001	0.001	0.000	0.000	0.000	0.000
228	A	281	VAL	0	-0.001	0.000	46.487	0.000	0.000	0.000	0.000	0.000	0.000
229	A	282	LYS	1	0.791	0.886	48.572	0.024	0.024	0.000	0.000	0.000	0.000
230	A	283	ASN	0	-0.028	-0.017	49.709	0.001	0.001	0.000	0.000	0.000	0.000
231	A	284	GLY	0	0.032	0.026	48.466	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	285	HIS	1	0.827	0.940	45.190	0.033	0.033	0.000	0.000	0.000	0.000
233	A	286	VAL	0	0.015	-0.001	42.647	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	287	TYR	0	-0.008	-0.006	38.770	0.001	0.001	0.000	0.000	0.000	0.000
235	A	288	LYS	1	0.912	0.940	36.903	0.029	0.029	0.000	0.000	0.000	0.000
236	A	289	MET	0	-0.002	0.013	32.611	0.000	0.000	0.000	0.000	0.000	0.000
237	A	290	ASP	-1	-0.818	-0.909	30.917	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	291	PRO	0	-0.027	-0.012	31.103	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	292	ILE	0	0.006	0.012	26.732	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	293	GLY	0	0.018	-0.007	26.484	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	294	PHE	0	-0.038	-0.036	26.591	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	295	TYR	0	-0.035	0.003	22.294	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	296	PHE	0	-0.027	-0.004	20.081	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	297	THR	0	0.032	0.006	19.213	0.007	0.007	0.000	0.000	0.000	0.000
245	A	298	ASP	-1	-0.714	-0.805	17.356	-0.134	-0.134	0.000	0.000	0.000	0.000
246	A	299	PRO	0	0.021	-0.007	16.813	0.014	0.014	0.000	0.000	0.000	0.000
247	A	300	ILE	0	-0.011	0.007	18.997	0.012	0.012	0.000	0.000	0.000	0.000
248	A	301	SER	0	0.009	-0.032	21.549	0.016	0.016	0.000	0.000	0.000	0.000
249	A	302	LEU	0	-0.050	0.003	20.631	0.008	0.008	0.000	0.000	0.000	0.000
250	A	303	GLU	-1	-0.778	-0.869	23.906	-0.100	-0.100	0.000	0.000	0.000	0.000
251	A	304	GLY	0	0.048	0.017	25.963	0.007	0.007	0.000	0.000	0.000	0.000
252	A	305	GLN	0	-0.050	-0.033	25.215	0.005	0.005	0.000	0.000	0.000	0.000
253	A	306	LEU	0	0.010	0.008	28.274	0.005	0.005	0.000	0.000	0.000	0.000
254	A	307	GLU	-1	-0.910	-0.935	30.048	-0.060	-0.060	0.000	0.000	0.000	0.000
255	A	308	PHE	0	0.026	0.009	31.880	0.004	0.004	0.000	0.000	0.000	0.000
256	A	309	ILE	0	-0.001	0.002	30.904	0.004	0.004	0.000	0.000	0.000	0.000
257	A	310	THR	0	-0.022	-0.040	33.350	0.002	0.002	0.000	0.000	0.000	0.000
258	A	311	GLU	-1	-0.868	-0.937	35.862	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	312	SER	0	-0.033	-0.017	37.102	0.004	0.004	0.000	0.000	0.000	0.000
260	A	313	LEU	0	-0.036	-0.017	37.143	0.002	0.002	0.000	0.000	0.000	0.000
261	A	314	THR	0	-0.062	-0.051	39.778	0.000	0.000	0.000	0.000	0.000	0.000
262	A	315	LYS	1	0.829	0.940	42.020	0.034	0.034	0.000	0.000	0.000	0.000
263	A	316	LEU	0	-0.009	-0.012	43.740	0.000	0.000	0.000	0.000	0.000	0.000
264	A	317	GLU	-1	-0.832	-0.906	47.549	-0.030	-0.030	0.000	0.000	0.000	0.000

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