FMO DATABASE

FMODB ID: 722VK

Calculation Name: 5AYH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AYH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JHU4

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2601598.308421
FMO2-HF: Nuclear repulsion	2498807.779628
FMO2-HF: Total energy	-102790.528792
FMO2-MP2: Total energy	-103086.131332

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:3219:ASP)

Summations of interaction energy for fragment #1(A:3219:ASP)

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.
-145.512	-147.101	26.503	-12.467	-12.447	0.144

Interaction energy analysis for fragmet #1(A:3219:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.805 / q_NPA : -0.892

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	3221	ARG	1	0.900	0.927	1.750	-136.929	-138.981	26.448	-12.400	-11.996	0.141
4	A	3222	ILE	0	0.015	0.008	3.655	-10.201	-9.738	0.055	-0.067	-0.451	0.003
5	A	3223	LYS	1	0.970	0.985	6.615	-31.594	-31.594	0.000	0.000	0.000	0.000
6	A	3224	SER	0	-0.021	0.003	6.770	-4.420	-4.420	0.000	0.000	0.000	0.000
7	A	3225	GLN	0	0.043	0.015	8.570	-1.201	-1.201	0.000	0.000	0.000	0.000
8	A	3226	GLU	-1	-0.926	-0.958	10.318	23.269	23.269	0.000	0.000	0.000	0.000
9	A	3227	LEU	0	-0.016	-0.037	12.111	-2.351	-2.351	0.000	0.000	0.000	0.000
10	A	3228	GLU	-1	-0.969	-0.967	13.069	18.834	18.834	0.000	0.000	0.000	0.000
11	A	3229	VAL	0	-0.007	-0.005	14.861	-1.468	-1.468	0.000	0.000	0.000	0.000
12	A	3230	LYS	1	0.776	0.898	16.373	-16.565	-16.565	0.000	0.000	0.000	0.000
13	A	3231	ASN	0	0.032	-0.012	17.905	-0.956	-0.956	0.000	0.000	0.000	0.000
14	A	3232	ALA	0	0.006	0.029	19.118	-0.907	-0.907	0.000	0.000	0.000	0.000
15	A	3233	ALA	0	0.024	0.010	20.910	-0.788	-0.788	0.000	0.000	0.000	0.000
16	A	3234	ALA	0	0.000	-0.003	22.336	-0.770	-0.770	0.000	0.000	0.000	0.000
17	A	3235	ASN	0	-0.015	-0.025	22.985	-0.651	-0.651	0.000	0.000	0.000	0.000
18	A	3236	ASP	-1	-0.876	-0.914	25.024	10.889	10.889	0.000	0.000	0.000	0.000
19	A	3237	LYS	1	0.937	0.970	26.642	-11.445	-11.445	0.000	0.000	0.000	0.000
20	A	3238	LEU	0	0.043	0.010	27.850	-0.515	-0.515	0.000	0.000	0.000	0.000
21	A	3239	LYS	1	0.878	0.962	29.169	-11.047	-11.047	0.000	0.000	0.000	0.000
22	A	3240	LYS	1	0.921	0.961	31.294	-9.511	-9.511	0.000	0.000	0.000	0.000
23	A	3241	MET	0	0.010	0.004	31.402	-0.373	-0.373	0.000	0.000	0.000	0.000
24	A	3242	VAL	0	0.001	-0.021	33.608	-0.318	-0.318	0.000	0.000	0.000	0.000
25	A	3243	LYS	1	0.834	0.931	35.550	-8.332	-8.332	0.000	0.000	0.000	0.000
26	A	3244	ASP	-1	-0.822	-0.933	37.458	7.978	7.978	0.000	0.000	0.000	0.000
27	A	3245	GLN	0	0.011	0.012	38.020	-0.261	-0.261	0.000	0.000	0.000	0.000
28	A	3246	GLN	0	-0.012	-0.016	39.567	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	3247	GLU	-1	-0.943	-0.961	41.593	6.980	6.980	0.000	0.000	0.000	0.000
30	A	3248	ALA	0	0.024	0.003	42.931	-0.206	-0.206	0.000	0.000	0.000	0.000
31	A	3249	GLU	-1	-0.938	-0.993	43.992	6.654	6.654	0.000	0.000	0.000	0.000
32	A	3250	LYS	1	0.971	0.999	45.684	-6.920	-6.920	0.000	0.000	0.000	0.000
33	A	3251	LYS	1	0.912	0.955	47.341	-6.858	-6.858	0.000	0.000	0.000	0.000
34	A	3252	LYS	1	0.948	0.974	45.809	-7.067	-7.067	0.000	0.000	0.000	0.000
35	A	3253	VAL	0	0.009	0.017	49.906	-0.124	-0.124	0.000	0.000	0.000	0.000
36	A	3254	MET	0	-0.017	-0.011	52.031	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	3255	SER	0	0.002	0.018	53.373	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	3256	GLN	0	0.004	-0.012	53.162	-0.142	-0.142	0.000	0.000	0.000	0.000
39	A	3257	GLU	-1	-0.956	-0.966	56.346	5.580	5.580	0.000	0.000	0.000	0.000
40	A	3258	ILE	0	-0.008	-0.009	56.892	-0.089	-0.089	0.000	0.000	0.000	0.000
41	A	3259	GLN	0	-0.001	-0.011	58.539	-0.188	-0.188	0.000	0.000	0.000	0.000
42	A	3260	GLU	-1	-0.931	-0.952	60.926	4.933	4.933	0.000	0.000	0.000	0.000
43	A	3261	GLN	0	-0.052	-0.038	61.264	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	3262	LEU	0	-0.021	-0.003	63.641	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	3263	HIS	0	-0.027	-0.002	65.240	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	3264	LYS	1	0.940	0.963	67.035	-4.687	-4.687	0.000	0.000	0.000	0.000
47	A	3265	GLN	0	0.000	0.010	67.933	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	3266	GLN	0	0.024	0.004	69.964	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	3267	GLU	-1	-0.907	-0.956	71.446	4.468	4.468	0.000	0.000	0.000	0.000
50	A	3268	VAL	0	-0.044	-0.024	73.269	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	3269	ILE	0	-0.010	-0.005	72.410	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	3270	ALA	0	-0.020	-0.013	75.685	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	3271	ASP	-1	-0.914	-0.953	77.370	3.935	3.935	0.000	0.000	0.000	0.000
54	A	3272	LYS	1	0.914	0.960	78.297	-4.181	-4.181	0.000	0.000	0.000	0.000
55	A	3273	GLN	0	-0.007	0.005	77.883	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	3274	MET	0	-0.046	-0.021	81.260	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	3275	SER	0	0.017	0.013	83.500	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	3276	VAL	0	0.005	0.006	84.146	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	3277	LYS	1	0.943	0.964	85.396	-3.828	-3.828	0.000	0.000	0.000	0.000
60	A	3278	GLU	-1	-0.860	-0.918	86.973	3.670	3.670	0.000	0.000	0.000	0.000
61	A	3279	ASP	-1	-0.950	-0.986	89.262	3.571	3.571	0.000	0.000	0.000	0.000
62	A	3280	LEU	0	-0.040	-0.025	88.476	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	3281	ASP	-1	-0.889	-0.960	90.199	3.569	3.569	0.000	0.000	0.000	0.000
64	A	3282	LYS	1	0.764	0.882	92.188	-3.569	-3.569	0.000	0.000	0.000	0.000
65	A	3283	VAL	0	-0.036	-0.019	95.523	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	3284	GLU	-1	-0.861	-0.935	93.759	3.414	3.414	0.000	0.000	0.000	0.000
67	A	3285	PRO	0	-0.014	-0.002	96.034	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	3286	ALA	0	-0.003	-0.008	98.458	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	3287	VAL	0	0.030	0.006	98.597	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	3288	ILE	0	0.029	0.025	97.948	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	3289	GLU	-1	-0.890	-0.940	100.196	3.085	3.085	0.000	0.000	0.000	0.000
72	A	3290	ALA	0	-0.032	-0.017	103.296	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	3291	GLN	0	0.016	0.002	99.545	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	3292	ASN	0	-0.023	-0.014	101.393	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	3293	ALA	0	-0.017	-0.001	105.185	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	3294	VAL	0	-0.044	-0.017	107.381	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	3295	LYS	1	0.963	0.980	102.537	-3.194	-3.194	0.000	0.000	0.000	0.000
78	A	3296	SER	0	-0.063	-0.021	107.713	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	3297	ILE	0	0.028	0.038	109.980	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	3298	LYS	1	0.928	0.953	113.444	-2.793	-2.793	0.000	0.000	0.000	0.000
81	A	3299	LYS	1	0.977	0.980	115.952	-2.814	-2.814	0.000	0.000	0.000	0.000
82	A	3300	GLN	0	0.044	0.003	117.983	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	3301	HIS	0	0.049	0.014	117.777	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	3302	LEU	0	0.043	0.021	114.475	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	3303	VAL	0	-0.028	-0.006	118.733	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	3304	GLU	-1	-0.909	-0.949	122.118	2.653	2.653	0.000	0.000	0.000	0.000
87	A	3305	VAL	0	0.036	0.016	118.853	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	3306	ARG	1	0.906	0.966	119.270	-2.734	-2.734	0.000	0.000	0.000	0.000
89	A	3307	SER	0	-0.102	-0.061	122.210	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	3308	MET	0	0.026	0.021	123.506	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	3309	ALA	0	-0.059	-0.024	126.085	0.010	0.010	0.000	0.000	0.000	0.000
92	A	3310	ASN	0	-0.006	-0.013	128.436	0.009	0.009	0.000	0.000	0.000	0.000
93	A	3311	PRO	0	0.006	0.015	123.590	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	3312	PRO	0	0.050	0.010	123.955	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	3313	ALA	0	0.046	0.014	123.462	0.018	0.018	0.000	0.000	0.000	0.000
96	A	3314	ALA	0	0.043	0.023	120.001	0.019	0.019	0.000	0.000	0.000	0.000
97	A	3315	VAL	0	0.016	0.003	118.860	0.026	0.026	0.000	0.000	0.000	0.000
98	A	3316	LYS	1	0.833	0.910	118.683	-2.695	-2.695	0.000	0.000	0.000	0.000
99	A	3317	LEU	0	0.048	0.017	117.090	0.019	0.019	0.000	0.000	0.000	0.000
100	A	3318	ALA	0	-0.008	0.007	114.662	0.029	0.029	0.000	0.000	0.000	0.000
101	A	3319	LEU	0	0.036	0.032	113.603	0.030	0.030	0.000	0.000	0.000	0.000
102	A	3320	GLU	-1	-0.807	-0.882	113.784	2.793	2.793	0.000	0.000	0.000	0.000
103	A	3321	SER	0	-0.035	-0.039	110.516	0.027	0.027	0.000	0.000	0.000	0.000
104	A	3322	ILE	0	0.016	-0.009	109.287	0.030	0.030	0.000	0.000	0.000	0.000
105	A	3323	CYS	0	-0.050	-0.033	108.912	0.018	0.018	0.000	0.000	0.000	0.000
106	A	3324	LEU	0	-0.062	-0.029	107.740	0.015	0.015	0.000	0.000	0.000	0.000
107	A	3325	LEU	0	-0.049	-0.024	104.182	0.026	0.026	0.000	0.000	0.000	0.000
108	A	3326	LEU	0	0.015	0.018	104.360	0.033	0.033	0.000	0.000	0.000	0.000
109	A	3327	GLY	0	0.015	0.037	105.728	0.004	0.004	0.000	0.000	0.000	0.000
110	A	3328	GLU	-1	-0.958	-0.981	106.339	2.956	2.956	0.000	0.000	0.000	0.000
111	A	3329	SER	0	-0.032	-0.034	109.799	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	3330	THR	0	-0.080	-0.026	111.526	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	3331	THR	0	0.048	0.003	115.235	0.009	0.009	0.000	0.000	0.000	0.000
114	A	3332	ASP	-1	-0.927	-0.941	118.237	2.661	2.661	0.000	0.000	0.000	0.000
115	A	3333	TRP	0	0.051	0.004	119.940	0.022	0.022	0.000	0.000	0.000	0.000
116	A	3334	LYS	1	0.946	0.975	121.698	-2.564	-2.564	0.000	0.000	0.000	0.000
117	A	3335	GLN	0	0.052	0.008	118.431	0.003	0.003	0.000	0.000	0.000	0.000
118	A	3336	ILE	0	0.081	0.058	116.664	0.017	0.017	0.000	0.000	0.000	0.000
119	A	3337	ARG	1	0.972	0.963	117.546	-2.608	-2.608	0.000	0.000	0.000	0.000
120	A	3338	SER	0	-0.089	-0.053	118.441	0.014	0.014	0.000	0.000	0.000	0.000
121	A	3339	ILE	0	0.023	0.000	112.631	0.003	0.003	0.000	0.000	0.000	0.000
122	A	3340	ILE	0	-0.087	0.004	114.227	0.016	0.016	0.000	0.000	0.000	0.000
123	A	3341	MET	0	-0.026	-0.014	114.986	0.014	0.014	0.000	0.000	0.000	0.000
124	A	3342	ARG	1	0.903	0.961	112.702	-2.894	-2.894	0.000	0.000	0.000	0.000
125	A	3343	GLU	-1	-0.847	-0.931	113.204	2.847	2.847	0.000	0.000	0.000	0.000
126	A	3344	ASN	0	-0.038	-0.035	108.330	0.044	0.044	0.000	0.000	0.000	0.000
127	A	3345	PHE	0	0.036	0.021	108.705	0.022	0.022	0.000	0.000	0.000	0.000
128	A	3346	ILE	0	0.059	0.025	108.652	0.015	0.015	0.000	0.000	0.000	0.000
129	A	3347	PRO	0	-0.022	-0.016	105.825	0.023	0.023	0.000	0.000	0.000	0.000
130	A	3348	THR	0	0.037	0.023	104.348	0.036	0.036	0.000	0.000	0.000	0.000
131	A	3349	ILE	0	-0.005	0.020	104.188	0.017	0.017	0.000	0.000	0.000	0.000
132	A	3350	VAL	0	-0.063	-0.036	102.234	0.023	0.023	0.000	0.000	0.000	0.000
133	A	3351	ASN	0	-0.074	-0.036	98.689	0.056	0.056	0.000	0.000	0.000	0.000
134	A	3352	PHE	0	0.030	0.010	100.157	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	3353	SER	0	0.038	0.029	95.212	0.012	0.012	0.000	0.000	0.000	0.000
136	A	3354	ALA	0	0.005	0.004	97.011	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	3355	GLU	-1	-0.929	-0.978	91.725	3.514	3.514	0.000	0.000	0.000	0.000
138	A	3356	GLU	-1	-0.929	-0.958	94.987	3.318	3.318	0.000	0.000	0.000	0.000
139	A	3357	ILE	0	-0.065	-0.025	97.752	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	3358	SER	0	0.064	0.029	98.189	0.023	0.023	0.000	0.000	0.000	0.000
141	A	3359	ASP	-1	-0.781	-0.901	96.465	3.380	3.380	0.000	0.000	0.000	0.000
142	A	3360	ALA	0	-0.007	-0.004	99.548	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	3361	ILE	0	-0.032	-0.019	102.481	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	3362	ARG	1	0.913	0.949	98.405	-3.335	-3.335	0.000	0.000	0.000	0.000
145	A	3363	GLU	-1	-0.917	-0.952	102.989	3.133	3.133	0.000	0.000	0.000	0.000
146	A	3364	LYS	1	0.903	0.943	104.839	-3.098	-3.098	0.000	0.000	0.000	0.000
147	A	3365	MET	0	-0.005	0.021	106.154	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	3366	LYS	1	0.914	0.959	101.445	-3.224	-3.224	0.000	0.000	0.000	0.000
149	A	3367	LYS	1	0.933	0.971	107.979	-3.014	-3.014	0.000	0.000	0.000	0.000
150	A	3368	ASN	0	-0.046	-0.017	110.398	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	3369	TYR	0	0.040	0.022	111.087	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	3370	MET	0	-0.023	-0.001	106.911	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	3371	SER	0	0.002	0.007	111.156	0.004	0.004	0.000	0.000	0.000	0.000
154	A	3372	ASN	0	-0.008	-0.009	112.595	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	3373	PRO	0	0.048	0.013	115.976	0.008	0.008	0.000	0.000	0.000	0.000
156	A	3374	SER	0	-0.040	-0.021	117.919	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	3375	TYR	0	-0.063	-0.035	110.803	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	3376	ASN	0	0.047	0.012	113.651	0.022	0.022	0.000	0.000	0.000	0.000
159	A	3377	TYR	0	0.032	0.004	112.527	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	3378	GLU	-1	-0.906	-0.938	114.576	2.730	2.730	0.000	0.000	0.000	0.000
161	A	3379	ILE	0	-0.033	-0.033	117.708	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	3380	VAL	0	-0.003	-0.001	116.074	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	3381	ASN	0	0.007	-0.007	116.697	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	3382	ARG	1	0.872	0.971	118.647	-2.687	-2.687	0.000	0.000	0.000	0.000
165	A	3383	ALA	0	-0.061	-0.019	121.777	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	3384	SER	0	-0.015	-0.021	119.434	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	3385	LEU	0	0.090	0.044	118.753	0.023	0.023	0.000	0.000	0.000	0.000
168	A	3386	ALA	0	-0.025	-0.017	116.356	0.029	0.029	0.000	0.000	0.000	0.000
169	A	3387	CYS	0	-0.050	-0.030	114.929	0.019	0.019	0.000	0.000	0.000	0.000
170	A	3388	GLY	0	0.058	0.036	114.756	0.014	0.014	0.000	0.000	0.000	0.000
171	A	3389	PRO	0	0.015	-0.007	110.672	0.022	0.022	0.000	0.000	0.000	0.000
172	A	3390	MET	0	0.032	0.016	109.542	0.019	0.019	0.000	0.000	0.000	0.000
173	A	3391	VAL	0	0.024	0.028	109.847	0.017	0.017	0.000	0.000	0.000	0.000
174	A	3392	LYS	1	0.843	0.923	105.051	-3.084	-3.084	0.000	0.000	0.000	0.000
175	A	3393	TRP	0	-0.005	-0.002	103.337	0.012	0.012	0.000	0.000	0.000	0.000
176	A	3394	ALA	0	0.032	0.018	105.040	0.033	0.033	0.000	0.000	0.000	0.000
177	A	3395	ILE	0	-0.043	-0.019	105.388	0.016	0.016	0.000	0.000	0.000	0.000
178	A	3396	ALA	0	-0.001	0.000	102.204	0.028	0.028	0.000	0.000	0.000	0.000
179	A	3397	GLN	0	0.067	0.029	100.169	0.059	0.059	0.000	0.000	0.000	0.000
180	A	3398	LEU	0	-0.034	-0.004	100.410	0.029	0.029	0.000	0.000	0.000	0.000
181	A	3399	ASN	0	-0.043	-0.031	100.424	0.011	0.011	0.000	0.000	0.000	0.000
182	A	3400	TYR	0	0.050	0.031	93.082	0.033	0.033	0.000	0.000	0.000	0.000
183	A	3401	ALA	0	0.037	0.011	96.012	0.041	0.041	0.000	0.000	0.000	0.000
184	A	3402	ASP	-1	-0.919	-0.975	96.537	3.266	3.266	0.000	0.000	0.000	0.000
185	A	3403	MET	0	-0.027	0.010	92.604	0.031	0.031	0.000	0.000	0.000	0.000
186	A	3404	LEU	0	0.035	0.023	91.510	0.051	0.051	0.000	0.000	0.000	0.000
187	A	3405	LYS	1	0.795	0.890	91.336	-3.439	-3.439	0.000	0.000	0.000	0.000
188	A	3406	ARG	1	0.923	0.958	90.397	-3.517	-3.517	0.000	0.000	0.000	0.000
189	A	3407	VAL	0	0.058	0.024	87.283	0.042	0.042	0.000	0.000	0.000	0.000
190	A	3408	GLU	-1	-0.948	-0.964	86.380	3.813	3.813	0.000	0.000	0.000	0.000
191	A	3409	PRO	0	-0.019	-0.011	85.158	0.044	0.044	0.000	0.000	0.000	0.000
192	A	3410	LEU	0	0.038	0.017	83.241	0.052	0.052	0.000	0.000	0.000	0.000
193	A	3411	ARG	1	0.955	0.966	81.942	-3.670	-3.670	0.000	0.000	0.000	0.000
194	A	3412	ASN	0	-0.028	-0.001	81.099	0.089	0.089	0.000	0.000	0.000	0.000
195	A	3413	GLU	-1	-0.853	-0.940	78.855	4.059	4.059	0.000	0.000	0.000	0.000
196	A	3414	LEU	0	-0.010	-0.008	77.368	0.060	0.060	0.000	0.000	0.000	0.000
197	A	3415	GLN	0	0.007	0.026	76.291	0.061	0.061	0.000	0.000	0.000	0.000
198	A	3416	LYS	1	0.902	0.952	74.715	-4.136	-4.136	0.000	0.000	0.000	0.000
199	A	3417	LEU	0	0.011	0.015	72.783	0.063	0.063	0.000	0.000	0.000	0.000
200	A	3418	GLU	-1	-0.942	-0.996	71.675	4.311	4.311	0.000	0.000	0.000	0.000
201	A	3419	ASP	-1	-0.957	-0.981	71.233	4.474	4.474	0.000	0.000	0.000	0.000
202	A	3420	ASP	-1	-0.865	-0.933	68.318	4.716	4.716	0.000	0.000	0.000	0.000
203	A	3421	ALA	0	-0.039	-0.012	66.910	0.096	0.096	0.000	0.000	0.000	0.000
204	A	3422	LYS	1	0.898	0.947	66.304	-4.428	-4.428	0.000	0.000	0.000	0.000
205	A	3423	ASP	-1	-0.865	-0.924	64.676	4.941	4.941	0.000	0.000	0.000	0.000
206	A	3424	ASN	0	-0.012	-0.016	62.763	0.176	0.176	0.000	0.000	0.000	0.000
207	A	3425	GLN	0	-0.044	-0.021	61.244	0.051	0.051	0.000	0.000	0.000	0.000
208	A	3426	GLN	0	-0.042	-0.018	60.865	0.131	0.131	0.000	0.000	0.000	0.000
209	A	3427	LYS	1	0.988	1.005	55.340	-5.630	-5.630	0.000	0.000	0.000	0.000
210	A	3428	ALA	0	0.003	-0.005	56.966	0.142	0.142	0.000	0.000	0.000	0.000
211	A	3429	ASN	0	0.027	0.004	56.301	0.131	0.131	0.000	0.000	0.000	0.000
212	A	3430	GLU	-1	-0.957	-0.974	54.905	5.749	5.749	0.000	0.000	0.000	0.000
213	A	3431	VAL	0	-0.054	-0.029	51.813	0.186	0.186	0.000	0.000	0.000	0.000
214	A	3432	GLU	-1	-0.936	-0.970	51.309	5.893	5.893	0.000	0.000	0.000	0.000
215	A	3433	GLN	0	-0.042	-0.013	49.433	0.027	0.027	0.000	0.000	0.000	0.000
216	A	3434	MET	0	-0.003	0.006	45.039	0.175	0.175	0.000	0.000	0.000	0.000
217	A	3435	ILE	0	-0.055	-0.041	46.859	0.208	0.208	0.000	0.000	0.000	0.000
218	A	3436	ARG	1	0.960	0.980	46.170	-6.325	-6.325	0.000	0.000	0.000	0.000
219	A	3437	ASP	-1	-0.860	-0.934	45.298	6.923	6.923	0.000	0.000	0.000	0.000
220	A	3438	LEU	0	-0.026	-0.017	42.039	0.236	0.236	0.000	0.000	0.000	0.000
221	A	3439	GLU	-1	-0.921	-0.946	41.094	7.300	7.300	0.000	0.000	0.000	0.000
222	A	3440	ALA	0	0.011	0.016	40.830	0.217	0.217	0.000	0.000	0.000	0.000
223	A	3441	SER	0	-0.097	-0.070	38.387	0.199	0.199	0.000	0.000	0.000	0.000
224	A	3442	ILE	0	-0.017	-0.009	36.792	0.342	0.342	0.000	0.000	0.000	0.000
225	A	3443	ALA	0	-0.016	-0.015	36.072	0.303	0.303	0.000	0.000	0.000	0.000
226	A	3444	ARG	1	0.954	0.993	34.900	-8.116	-8.116	0.000	0.000	0.000	0.000
227	A	3445	TYR	0	0.012	0.006	32.062	0.263	0.263	0.000	0.000	0.000	0.000
228	A	3446	LYS	1	0.940	0.965	31.175	-8.266	-8.266	0.000	0.000	0.000	0.000
229	A	3447	GLU	-1	-0.913	-0.945	31.389	9.885	9.885	0.000	0.000	0.000	0.000
230	A	3448	GLU	-1	-0.932	-0.974	28.846	10.558	10.558	0.000	0.000	0.000	0.000
231	A	3449	TYR	0	0.002	-0.023	25.268	0.665	0.665	0.000	0.000	0.000	0.000
232	A	3450	ALA	0	-0.025	-0.006	26.520	0.453	0.453	0.000	0.000	0.000	0.000
233	A	3451	VAL	0	0.034	0.005	25.946	0.308	0.308	0.000	0.000	0.000	0.000
234	A	3452	LEU	0	-0.018	0.001	22.339	0.653	0.653	0.000	0.000	0.000	0.000
235	A	3453	ILE	0	0.027	-0.005	21.761	0.877	0.877	0.000	0.000	0.000	0.000
236	A	3454	SER	0	-0.042	0.002	22.281	0.443	0.443	0.000	0.000	0.000	0.000
237	A	3455	GLU	-1	-0.840	-0.907	20.553	14.394	14.394	0.000	0.000	0.000	0.000
238	A	3456	ALA	0	-0.017	0.000	18.311	0.858	0.858	0.000	0.000	0.000	0.000
239	A	3457	GLN	0	0.011	-0.005	17.265	1.404	1.404	0.000	0.000	0.000	0.000
240	A	3458	ALA	0	0.041	0.029	17.869	0.234	0.234	0.000	0.000	0.000	0.000
241	A	3459	ILE	0	0.029	0.013	12.282	0.494	0.494	0.000	0.000	0.000	0.000
242	A	3460	LYS	1	0.920	0.967	13.063	-18.616	-18.616	0.000	0.000	0.000	0.000
243	A	3461	ALA	0	0.000	0.003	14.656	0.239	0.239	0.000	0.000	0.000	0.000
244	A	3462	ASP	-1	-0.879	-0.952	11.979	23.689	23.689	0.000	0.000	0.000	0.000
245	A	3463	LEU	0	-0.007	-0.014	8.749	0.932	0.932	0.000	0.000	0.000	0.000
246	A	3464	ALA	0	0.012	0.012	10.928	0.550	0.550	0.000	0.000	0.000	0.000
247	A	3465	ALA	0	-0.021	-0.002	13.471	-0.280	-0.280	0.000	0.000	0.000	0.000
248	A	3466	VAL	0	-0.055	-0.043	8.941	-0.443	-0.443	0.000	0.000	0.000	0.000
249	A	3467	GLU	-1	-0.822	-0.895	8.139	27.214	27.214	0.000	0.000	0.000	0.000
250	A	3468	ALA	0	0.015	0.008	10.478	-0.649	-0.649	0.000	0.000	0.000	0.000
251	A	3469	LYS	1	0.854	0.943	10.906	-22.938	-22.938	0.000	0.000	0.000	0.000
252	A	3470	VAL	0	-0.022	-0.005	8.283	-0.554	-0.554	0.000	0.000	0.000	0.000
253	A	3471	ASN	0	-0.089	-0.054	10.997	-1.248	-1.248	0.000	0.000	0.000	0.000
254	A	3472	ARG	1	0.876	0.941	13.525	-16.640	-16.640	0.000	0.000	0.000	0.000

Graph

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Interactive mode: IFIE and PIEDA for fragment #1(A:3219:ASP)