FMO DATABASE

FMODB ID: K91R3

Calculation Name: 4DIU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DIU

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3318368.638393
FMO2-HF: Nuclear repulsion	3219722.406863
FMO2-HF: Total energy	-98646.23153
FMO2-MP2: Total energy	-98933.343959

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:3:ILE)

Summations of interaction energy for fragment #1(A:3: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.
-6.555	-1.633	0.689	-1.771	-3.839	-0.002

Interaction energy analysis for fragmet #1(A:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.012

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	5	PRO	0	-0.029	-0.030	3.464	-1.653	0.517	0.027	-0.903	-1.294	0.002
4	A	6	PRO	0	0.037	0.027	3.492	0.234	0.519	0.005	-0.041	-0.248	0.000
5	A	7	LYS	1	0.948	0.984	6.460	0.328	0.328	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.052	0.029	9.952	0.106	0.106	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.058	-0.026	12.218	0.033	0.033	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.015	-0.007	14.805	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.065	-0.021	13.360	0.034	0.034	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.871	-0.921	19.323	0.132	0.132	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.020	-0.007	23.002	0.017	0.017	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.024	0.039	25.382	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.867	-0.931	28.059	0.099	0.099	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.877	0.940	28.279	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.029	0.026	25.758	0.015	0.015	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.003	-0.010	22.449	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.032	-0.014	20.552	0.012	0.012	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.025	-0.018	17.236	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.004	0.002	17.203	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	22	HIS	0	0.022	0.032	12.635	0.005	0.005	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.043	0.033	13.899	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	24	PHE	0	0.024	0.011	14.075	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.015	-0.017	11.666	0.011	0.011	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.009	0.018	9.849	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.040	-0.059	5.960	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.044	0.014	9.793	0.121	0.121	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.005	-0.011	6.570	0.111	0.111	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.835	-0.914	8.580	0.448	0.448	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.014	0.009	10.919	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.938	0.977	8.858	-0.880	-0.880	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.036	-0.015	11.017	0.016	0.016	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.071	0.044	13.775	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.034	0.009	15.851	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.790	0.864	13.534	-0.568	-0.568	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.013	0.009	16.860	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.068	0.039	19.532	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.774	-0.844	18.008	0.389	0.389	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.164	-0.093	20.919	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.776	0.878	22.640	-0.271	-0.271	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.004	0.005	24.874	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.080	-0.076	24.050	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.018	0.026	22.950	0.029	0.029	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.038	-0.014	19.183	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	46	HIS	0	-0.034	-0.028	17.899	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.007	0.016	14.584	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.004	0.012	15.030	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.032	-0.031	10.261	0.035	0.035	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.046	-0.042	13.648	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.033	-0.011	14.378	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.043	-0.024	14.860	0.015	0.015	0.000	0.000	0.000	0.000
51	A	53	HIS	0	-0.023	-0.008	11.319	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.004	-0.009	7.537	0.012	0.012	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.050	-0.019	8.047	-0.117	-0.117	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.012	0.005	9.006	0.011	0.011	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.039	0.016	8.926	0.121	0.121	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.807	-0.882	11.883	-0.541	-0.541	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.071	-0.038	13.796	0.062	0.062	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.020	0.020	13.715	0.048	0.048	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.019	-0.021	15.774	0.045	0.045	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.893	0.955	17.362	0.310	0.310	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.010	0.010	17.346	0.008	0.008	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.086	0.059	20.526	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.019	-0.009	21.993	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.938	-0.948	23.374	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.004	-0.008	21.542	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	TRP	0	0.020	0.001	17.921	0.014	0.014	0.000	0.000	0.000	0.000
67	A	69	TRP	0	0.042	0.019	20.702	0.015	0.015	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.005	0.007	23.660	0.015	0.015	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.776	-0.874	18.861	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.033	-0.013	20.627	0.016	0.016	0.000	0.000	0.000	0.000
71	A	73	MET	0	0.013	0.008	21.996	0.015	0.015	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.046	-0.024	22.449	0.009	0.009	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.011	0.015	21.361	0.007	0.007	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.004	-0.036	22.050	0.012	0.012	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.866	-0.951	25.322	0.023	0.023	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.089	-0.023	21.054	0.003	0.003	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.034	-0.026	23.115	0.008	0.008	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.917	0.949	25.969	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.101	-0.062	27.811	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.820	0.931	23.561	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.005	0.007	28.588	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.075	-0.058	26.032	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.821	-0.910	30.544	0.042	0.042	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.787	0.900	31.897	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.015	0.002	26.126	0.009	0.009	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.005	0.025	26.903	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.019	-0.011	22.926	0.006	0.006	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.024	0.010	21.337	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.005	0.010	19.203	0.010	0.010	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.008	-0.005	14.305	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.021	-0.021	17.734	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.018	0.018	18.026	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.049	0.025	18.546	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.004	0.003	19.624	0.004	0.004	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.010	-0.001	22.568	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.019	-0.009	20.080	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.022	-0.025	22.482	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.029	0.019	24.896	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.884	0.955	27.287	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.017	-0.012	24.571	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.000	0.007	28.471	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	TYR	0	0.011	0.016	30.808	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.087	-0.054	30.723	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.037	-0.027	29.534	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.003	0.006	32.725	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.015	0.014	28.525	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.784	-0.882	30.702	0.075	0.075	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.028	0.001	29.958	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.015	0.006	26.962	0.004	0.004	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.007	0.014	23.786	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.009	-0.008	23.731	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	MET	0	-0.007	-0.003	18.543	0.011	0.011	0.000	0.000	0.000	0.000
113	A	115	CYS	0	0.011	0.026	20.506	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.010	0.015	21.791	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.036	-0.010	22.246	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	MET	0	0.041	0.026	25.229	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.088	-0.063	28.100	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.002	-0.002	27.397	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.935	0.980	24.327	0.005	0.005	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.077	0.039	27.087	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.742	-0.882	25.573	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.965	-0.972	24.519	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.029	0.007	23.157	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.068	-0.030	21.432	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.033	0.001	19.859	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.902	-0.950	19.430	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.033	0.021	17.235	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.026	-0.016	15.449	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.037	-0.021	14.653	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.949	-0.963	13.752	-0.175	-0.175	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.013	0.011	8.452	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.002	-0.019	10.144	-0.134	-0.134	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.811	0.849	10.756	0.191	0.191	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.772	-0.855	7.019	-0.667	-0.667	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.014	-0.007	6.031	-0.320	-0.320	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.815	0.891	6.558	0.353	0.353	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.870	0.920	7.188	0.312	0.312	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.816	0.888	2.502	-1.396	0.101	0.586	-0.361	-1.722	0.000
139	A	141	GLU	-1	-0.850	-0.926	3.202	-3.838	-2.868	0.071	-0.466	-0.575	-0.004
140	A	142	GLY	0	-0.048	-0.010	5.803	0.154	0.154	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.719	0.856	7.159	1.280	1.280	0.000	0.000	0.000	0.000
142	A	144	SER	0	0.040	0.011	10.408	0.033	0.033	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.886	-0.962	13.261	-0.326	-0.326	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.958	-0.978	14.854	-0.295	-0.295	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.030	-0.018	13.672	0.016	0.016	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.054	-0.020	10.729	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.793	-0.866	14.563	-0.266	-0.266	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.063	0.048	18.058	0.017	0.017	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.820	-0.897	13.460	-0.734	-0.734	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.025	-0.020	13.329	0.022	0.022	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.936	-0.962	17.468	-0.218	-0.218	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.900	0.940	19.590	0.353	0.353	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.022	0.000	14.778	0.017	0.017	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.952	0.981	18.869	0.246	0.246	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.060	-0.015	21.702	0.013	0.013	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.052	-0.020	20.962	0.015	0.015	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.011	-0.006	22.132	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	160	MET	0	0.008	0.009	17.928	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.027	0.003	22.981	0.013	0.013	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.023	-0.026	20.513	0.013	0.013	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.022	-0.012	20.877	0.011	0.011	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.880	0.921	24.005	0.086	0.086	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.069	0.042	25.759	0.008	0.008	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.045	-0.021	20.738	0.010	0.010	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.051	-0.040	24.861	0.010	0.010	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.891	-0.951	27.716	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.035	0.000	24.089	0.006	0.006	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.052	-0.026	23.959	0.008	0.008	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.005	-0.001	27.903	0.007	0.007	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.843	-0.918	30.996	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.002	-0.008	27.868	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.809	0.876	30.952	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.946	-0.975	32.446	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	HIS	1	0.793	0.902	33.721	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.025	0.011	31.007	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.848	-0.919	34.684	0.024	0.024	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.050	-0.028	36.200	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.101	-0.034	31.905	0.002	0.002	0.000	0.000	0.000	0.000
179	A	181	TYR	0	0.030	0.009	35.295	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.013	0.009	32.699	0.003	0.003	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.046	0.047	33.213	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.015	-0.021	29.529	0.004	0.004	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.045	-0.021	26.689	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.029	-0.018	27.463	0.005	0.005	0.000	0.000	0.000	0.000
185	A	187	VAL	0	0.020	0.015	22.760	0.003	0.003	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.037	-0.039	24.072	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.023	0.023	22.134	0.003	0.003	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.816	0.866	24.285	-0.113	-0.113	0.000	0.000	0.000	0.000
189	A	191	HIS	0	-0.021	-0.022	25.793	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.737	-0.844	22.097	0.093	0.093	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.774	-0.878	18.392	0.107	0.107	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.048	-0.019	16.487	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.109	-0.056	21.503	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	196	ASN	0	0.011	0.018	24.331	0.010	0.010	0.000	0.000	0.000	0.000
195	A	197	PRO	0	0.085	0.040	26.989	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.815	-0.880	27.911	0.046	0.046	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.004	-0.016	27.487	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.014	0.014	28.284	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	ASN	0	-0.024	-0.041	29.687	0.006	0.006	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.053	-0.008	31.877	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.033	0.011	28.512	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.003	0.000	32.035	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.071	-0.065	33.964	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.788	-0.867	35.565	0.024	0.024	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.043	0.005	32.801	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.883	-0.949	36.169	0.035	0.035	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.093	-0.048	34.699	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	PRO	0	-0.034	-0.016	37.678	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.017	0.003	35.548	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.901	0.938	34.208	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.071	-0.024	30.072	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.037	0.018	30.250	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.852	0.925	28.238	-0.148	-0.148	0.000	0.000	0.000	0.000
214	A	216	TRP	0	-0.010	-0.009	27.998	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.063	-0.054	24.182	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.773	-0.881	25.527	0.109	0.109	0.000	0.000	0.000	0.000
217	A	219	GLN	0	-0.112	-0.047	23.904	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.042	-0.029	20.598	0.032	0.032	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.036	0.026	18.814	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	222	HIS	1	0.746	0.826	17.084	-0.075	-0.075	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.009	0.000	12.279	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	ILE	0	0.060	0.003	15.608	0.058	0.058	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.064	-0.051	13.932	0.009	0.009	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.095	-0.049	9.682	0.096	0.096	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.768	-0.857	13.595	0.342	0.342	0.000	0.000	0.000	0.000
226	A	228	GLN	0	-0.052	-0.057	16.236	0.042	0.042	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.801	-0.875	18.692	0.197	0.197	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.848	0.925	14.728	-0.607	-0.607	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.858	-0.933	18.829	0.473	0.473	0.000	0.000	0.000	0.000
230	A	232	GLN	0	-0.006	-0.005	20.915	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.014	0.009	19.015	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	234	HIS	0	-0.049	-0.041	16.870	0.039	0.039	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.744	-0.879	21.856	0.238	0.238	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.826	-0.867	25.431	0.165	0.165	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.032	-0.021	22.717	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	238	TYR	0	-0.055	-0.044	25.113	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.022	0.010	26.491	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.024	-0.004	28.119	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.020	0.015	24.910	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.814	-0.864	29.442	0.146	0.146	0.000	0.000	0.000	0.000
241	A	243	SER	0	-0.143	-0.072	31.834	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.052	-0.022	30.677	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.922	-0.960	34.641	0.077	0.077	0.000	0.000	0.000	0.000
244	A	246	TRP	0	-0.083	-0.043	28.429	0.002	0.002	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.046	-0.020	34.987	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ILE)