FMO DATABASE

FMODB ID: 6NNVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2607928.076406
FMO2-HF: Nuclear repulsion	2505134.802296
FMO2-HF: Total energy	-102793.27411
FMO2-MP2: Total energy	-103088.798071

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.
-149.37	-149.328	25.358	-13.106	-12.293	0.154

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 : -0.791 / q_NPA : -0.890

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	0.854	0.919	1.824	-144.545	-144.970	25.322	-12.936	-11.961	0.152
4	A	3222	ILE	0	0.016	0.014	3.827	-9.602	-9.135	0.036	-0.170	-0.332	0.002
5	A	3223	LYS	1	0.851	0.912	6.690	-30.836	-30.836	0.000	0.000	0.000	0.000
6	A	3224	SER	0	0.016	0.022	7.752	-2.515	-2.515	0.000	0.000	0.000	0.000
7	A	3225	GLN	0	0.014	0.003	8.881	-0.770	-0.770	0.000	0.000	0.000	0.000
8	A	3226	GLU	-1	-0.861	-0.926	10.574	23.051	23.051	0.000	0.000	0.000	0.000
9	A	3227	LEU	0	-0.010	-0.019	12.394	-2.249	-2.249	0.000	0.000	0.000	0.000
10	A	3228	GLU	-1	-0.932	-0.957	13.512	18.292	18.292	0.000	0.000	0.000	0.000
11	A	3229	VAL	0	-0.004	-0.002	15.120	-1.478	-1.478	0.000	0.000	0.000	0.000
12	A	3230	LYS	1	0.762	0.886	16.714	-16.503	-16.503	0.000	0.000	0.000	0.000
13	A	3231	ASN	0	0.020	-0.005	17.275	-1.525	-1.525	0.000	0.000	0.000	0.000
14	A	3232	ALA	0	-0.008	0.007	19.344	-0.931	-0.931	0.000	0.000	0.000	0.000
15	A	3233	ALA	0	0.016	0.008	21.126	-0.821	-0.821	0.000	0.000	0.000	0.000
16	A	3234	ALA	0	-0.005	-0.002	22.505	-0.752	-0.752	0.000	0.000	0.000	0.000
17	A	3235	ASN	0	0.016	-0.005	22.694	-0.932	-0.932	0.000	0.000	0.000	0.000
18	A	3236	ASP	-1	-0.826	-0.887	25.331	10.640	10.640	0.000	0.000	0.000	0.000
19	A	3237	LYS	1	0.797	0.893	26.942	-10.976	-10.976	0.000	0.000	0.000	0.000
20	A	3238	LEU	0	0.032	0.008	27.935	-0.513	-0.513	0.000	0.000	0.000	0.000
21	A	3239	LYS	1	0.786	0.891	29.392	-11.064	-11.064	0.000	0.000	0.000	0.000
22	A	3240	LYS	1	0.831	0.911	31.575	-9.221	-9.221	0.000	0.000	0.000	0.000
23	A	3241	MET	0	0.002	0.005	31.852	-0.345	-0.345	0.000	0.000	0.000	0.000
24	A	3242	VAL	0	0.036	0.015	33.725	-0.327	-0.327	0.000	0.000	0.000	0.000
25	A	3243	LYS	1	0.866	0.929	35.856	-8.396	-8.396	0.000	0.000	0.000	0.000
26	A	3244	ASP	-1	-0.819	-0.896	37.551	8.115	8.115	0.000	0.000	0.000	0.000
27	A	3245	GLN	0	0.005	0.005	38.455	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	3246	GLN	0	0.011	-0.011	39.628	-0.114	-0.114	0.000	0.000	0.000	0.000
29	A	3247	GLU	-1	-0.805	-0.863	41.913	6.830	6.830	0.000	0.000	0.000	0.000
30	A	3248	ALA	0	0.053	0.019	43.226	-0.201	-0.201	0.000	0.000	0.000	0.000
31	A	3249	GLU	-1	-0.837	-0.907	43.583	6.956	6.956	0.000	0.000	0.000	0.000
32	A	3250	LYS	1	0.839	0.903	46.020	-7.104	-7.104	0.000	0.000	0.000	0.000
33	A	3251	LYS	1	0.867	0.921	47.710	-6.768	-6.768	0.000	0.000	0.000	0.000
34	A	3252	LYS	1	0.903	0.923	45.490	-7.085	-7.085	0.000	0.000	0.000	0.000
35	A	3253	VAL	0	-0.028	0.009	50.233	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	3254	MET	0	-0.001	0.000	52.152	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	3255	SER	0	-0.037	-0.019	53.606	-0.100	-0.100	0.000	0.000	0.000	0.000
38	A	3256	GLN	0	-0.028	-0.032	52.782	-0.156	-0.156	0.000	0.000	0.000	0.000
39	A	3257	GLU	-1	-0.947	-0.972	56.622	5.521	5.521	0.000	0.000	0.000	0.000
40	A	3258	ILE	0	0.011	0.005	56.909	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	3259	GLN	0	-0.027	-0.035	58.692	-0.197	-0.197	0.000	0.000	0.000	0.000
42	A	3260	GLU	-1	-0.903	-0.948	61.194	4.890	4.890	0.000	0.000	0.000	0.000
43	A	3261	GLN	0	-0.082	-0.045	60.659	-0.158	-0.158	0.000	0.000	0.000	0.000
44	A	3262	LEU	0	-0.001	0.003	63.628	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	3263	HIS	0	-0.041	-0.016	65.422	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	3264	LYS	1	0.806	0.874	67.086	-4.729	-4.729	0.000	0.000	0.000	0.000
47	A	3265	GLN	0	0.007	0.015	67.704	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	3266	GLN	0	-0.007	-0.009	69.847	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	3267	GLU	-1	-0.840	-0.892	71.348	4.478	4.478	0.000	0.000	0.000	0.000
50	A	3268	VAL	0	-0.011	-0.010	73.813	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	3269	ILE	0	-0.006	0.005	72.438	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	3270	ALA	0	-0.008	-0.007	75.634	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	3271	ASP	-1	-0.922	-0.953	77.420	3.939	3.939	0.000	0.000	0.000	0.000
54	A	3272	LYS	1	0.859	0.907	79.673	-4.122	-4.122	0.000	0.000	0.000	0.000
55	A	3273	GLN	0	-0.036	-0.018	77.153	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	3274	MET	0	-0.020	-0.003	81.227	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	3275	SER	0	-0.002	0.004	83.396	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	3276	VAL	0	0.005	-0.007	84.418	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	3277	LYS	1	0.818	0.897	85.253	-3.754	-3.754	0.000	0.000	0.000	0.000
60	A	3278	GLU	-1	-0.845	-0.923	87.554	3.624	3.624	0.000	0.000	0.000	0.000
61	A	3279	ASP	-1	-0.828	-0.881	89.518	3.526	3.526	0.000	0.000	0.000	0.000
62	A	3280	LEU	0	0.015	0.012	88.864	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	3281	ASP	-1	-0.818	-0.899	89.962	3.583	3.583	0.000	0.000	0.000	0.000
64	A	3282	LYS	1	0.766	0.865	92.111	-3.574	-3.574	0.000	0.000	0.000	0.000
65	A	3283	VAL	0	-0.053	-0.028	95.689	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	3284	GLU	-1	-0.833	-0.904	93.504	3.432	3.432	0.000	0.000	0.000	0.000
67	A	3285	PRO	0	-0.003	-0.001	95.933	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	3286	ALA	0	-0.009	-0.011	98.501	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	3287	VAL	0	0.008	0.008	98.920	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	3288	ILE	0	0.063	0.042	97.671	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	3289	GLU	-1	-0.838	-0.884	100.297	3.070	3.070	0.000	0.000	0.000	0.000
72	A	3290	ALA	0	0.037	0.020	103.236	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	3291	GLN	0	0.000	-0.020	99.313	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	3292	ASN	0	-0.057	-0.042	101.206	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	3293	ALA	0	-0.005	0.003	105.228	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	3294	VAL	0	-0.042	-0.015	107.500	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	3295	LYS	1	0.924	0.965	102.741	-3.190	-3.190	0.000	0.000	0.000	0.000
78	A	3296	SER	0	-0.062	-0.016	108.055	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	3297	ILE	0	-0.007	0.009	110.247	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	3298	LYS	1	0.951	0.966	113.556	-2.810	-2.810	0.000	0.000	0.000	0.000
81	A	3299	LYS	1	0.855	0.880	116.151	-2.816	-2.816	0.000	0.000	0.000	0.000
82	A	3300	GLN	0	0.044	0.014	118.142	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	3301	HIS	0	0.024	0.002	117.954	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	3302	LEU	0	0.043	0.015	114.672	0.000	0.000	0.000	0.000	0.000	0.000
85	A	3303	VAL	0	-0.021	0.000	118.956	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	3304	GLU	-1	-0.852	-0.902	122.066	2.661	2.661	0.000	0.000	0.000	0.000
87	A	3305	VAL	0	0.035	0.005	118.788	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	3306	ARG	1	0.840	0.923	118.609	-2.747	-2.747	0.000	0.000	0.000	0.000
89	A	3307	SER	0	-0.060	-0.049	122.305	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	3308	MET	0	0.016	0.015	124.086	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	3309	ALA	0	-0.031	0.001	126.318	0.014	0.014	0.000	0.000	0.000	0.000
92	A	3310	ASN	0	0.012	0.000	128.379	0.012	0.012	0.000	0.000	0.000	0.000
93	A	3311	PRO	0	-0.009	0.015	123.695	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	3312	PRO	0	0.050	0.012	123.851	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	3313	ALA	0	0.033	0.010	123.371	0.021	0.021	0.000	0.000	0.000	0.000
96	A	3314	ALA	0	0.047	0.020	120.199	0.020	0.020	0.000	0.000	0.000	0.000
97	A	3315	VAL	0	0.011	0.004	118.914	0.026	0.026	0.000	0.000	0.000	0.000
98	A	3316	LYS	1	0.836	0.910	118.748	-2.695	-2.695	0.000	0.000	0.000	0.000
99	A	3317	LEU	0	0.028	0.005	117.113	0.022	0.022	0.000	0.000	0.000	0.000
100	A	3318	ALA	0	-0.001	0.009	114.837	0.031	0.031	0.000	0.000	0.000	0.000
101	A	3319	LEU	0	0.020	0.010	113.784	0.030	0.030	0.000	0.000	0.000	0.000
102	A	3320	GLU	-1	-0.791	-0.850	113.836	2.804	2.804	0.000	0.000	0.000	0.000
103	A	3321	SER	0	-0.022	-0.011	110.583	0.033	0.033	0.000	0.000	0.000	0.000
104	A	3322	ILE	0	0.030	0.011	109.383	0.029	0.029	0.000	0.000	0.000	0.000
105	A	3323	CYS	0	-0.063	-0.039	109.043	0.020	0.020	0.000	0.000	0.000	0.000
106	A	3324	LEU	0	-0.062	-0.039	108.046	0.017	0.017	0.000	0.000	0.000	0.000
107	A	3325	LEU	0	-0.040	-0.014	104.067	0.026	0.026	0.000	0.000	0.000	0.000
108	A	3326	LEU	0	0.016	0.005	104.623	0.027	0.027	0.000	0.000	0.000	0.000
109	A	3327	GLY	0	0.022	0.035	105.931	0.006	0.006	0.000	0.000	0.000	0.000
110	A	3328	GLU	-1	-0.786	-0.856	106.652	2.926	2.926	0.000	0.000	0.000	0.000
111	A	3329	SER	0	-0.031	-0.029	109.949	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	3330	THR	0	-0.045	-0.018	111.683	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	3331	THR	0	0.021	-0.001	115.467	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	3332	ASP	-1	-0.885	-0.934	118.714	2.643	2.643	0.000	0.000	0.000	0.000
115	A	3333	TRP	0	0.018	-0.009	120.200	0.023	0.023	0.000	0.000	0.000	0.000
116	A	3334	LYS	1	0.956	0.975	122.255	-2.569	-2.569	0.000	0.000	0.000	0.000
117	A	3335	GLN	0	0.045	0.023	118.327	0.011	0.011	0.000	0.000	0.000	0.000
118	A	3336	ILE	0	0.074	0.040	116.949	0.014	0.014	0.000	0.000	0.000	0.000
119	A	3337	ARG	1	0.902	0.940	117.974	-2.598	-2.598	0.000	0.000	0.000	0.000
120	A	3338	SER	0	-0.059	-0.018	118.578	0.004	0.004	0.000	0.000	0.000	0.000
121	A	3339	ILE	0	-0.005	-0.008	112.913	0.006	0.006	0.000	0.000	0.000	0.000
122	A	3340	ILE	0	-0.029	-0.002	114.599	0.017	0.017	0.000	0.000	0.000	0.000
123	A	3341	MET	0	0.031	0.039	115.386	0.015	0.015	0.000	0.000	0.000	0.000
124	A	3342	ARG	1	0.785	0.865	111.802	-2.927	-2.927	0.000	0.000	0.000	0.000
125	A	3343	GLU	-1	-0.809	-0.906	113.328	2.843	2.843	0.000	0.000	0.000	0.000
126	A	3344	ASN	0	-0.015	-0.005	108.355	0.031	0.031	0.000	0.000	0.000	0.000
127	A	3345	PHE	0	0.024	0.019	108.784	0.024	0.024	0.000	0.000	0.000	0.000
128	A	3346	ILE	0	0.066	0.024	109.212	0.018	0.018	0.000	0.000	0.000	0.000
129	A	3347	PRO	0	-0.003	-0.011	106.288	0.023	0.023	0.000	0.000	0.000	0.000
130	A	3348	THR	0	0.020	0.008	104.579	0.035	0.035	0.000	0.000	0.000	0.000
131	A	3349	ILE	0	-0.010	0.019	104.739	0.014	0.014	0.000	0.000	0.000	0.000
132	A	3350	VAL	0	-0.043	-0.028	102.912	0.024	0.024	0.000	0.000	0.000	0.000
133	A	3351	ASN	0	-0.080	-0.037	99.029	0.050	0.050	0.000	0.000	0.000	0.000
134	A	3352	PHE	0	-0.003	0.006	100.482	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	3353	SER	0	0.026	0.014	95.506	0.016	0.016	0.000	0.000	0.000	0.000
136	A	3354	ALA	0	0.040	0.016	96.486	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	3355	GLU	-1	-0.801	-0.916	91.517	3.534	3.534	0.000	0.000	0.000	0.000
138	A	3356	GLU	-1	-0.893	-0.927	95.115	3.324	3.324	0.000	0.000	0.000	0.000
139	A	3357	ILE	0	-0.075	-0.023	97.972	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	3358	SER	0	0.038	0.014	98.515	0.019	0.019	0.000	0.000	0.000	0.000
141	A	3359	ASP	-1	-0.753	-0.864	96.547	3.362	3.362	0.000	0.000	0.000	0.000
142	A	3360	ALA	0	0.001	-0.002	99.897	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	3361	ILE	0	-0.027	-0.009	102.771	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	3362	ARG	1	0.869	0.904	98.298	-3.341	-3.341	0.000	0.000	0.000	0.000
145	A	3363	GLU	-1	-0.862	-0.921	103.262	3.090	3.090	0.000	0.000	0.000	0.000
146	A	3364	LYS	1	0.941	0.968	105.088	-3.074	-3.074	0.000	0.000	0.000	0.000
147	A	3365	MET	0	0.008	0.025	106.421	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	3366	LYS	1	0.839	0.899	102.024	-3.217	-3.217	0.000	0.000	0.000	0.000
149	A	3367	LYS	1	0.859	0.925	107.739	-3.043	-3.043	0.000	0.000	0.000	0.000
150	A	3368	ASN	0	-0.034	-0.004	110.607	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	3369	TYR	0	-0.050	-0.045	111.417	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	3370	MET	0	-0.007	-0.011	106.909	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	3371	SER	0	-0.015	0.004	111.547	0.002	0.002	0.000	0.000	0.000	0.000
154	A	3372	ASN	0	0.021	0.018	113.032	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	3373	PRO	0	0.051	0.013	116.309	0.007	0.007	0.000	0.000	0.000	0.000
156	A	3374	SER	0	-0.042	-0.030	118.168	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	3375	TYR	0	-0.067	-0.040	110.629	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	3376	ASN	0	0.028	0.007	114.157	0.027	0.027	0.000	0.000	0.000	0.000
159	A	3377	TYR	0	0.018	-0.002	112.866	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	3378	GLU	-1	-0.778	-0.857	114.943	2.704	2.704	0.000	0.000	0.000	0.000
161	A	3379	ILE	0	-0.035	-0.024	118.156	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	3380	VAL	0	0.010	-0.003	116.225	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	3381	ASN	0	-0.010	-0.014	116.568	0.013	0.013	0.000	0.000	0.000	0.000
164	A	3382	ARG	1	0.767	0.875	118.881	-2.681	-2.681	0.000	0.000	0.000	0.000
165	A	3383	ALA	0	-0.024	0.001	121.875	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	3384	SER	0	-0.011	-0.006	120.193	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	3385	LEU	0	0.006	-0.001	119.429	0.025	0.025	0.000	0.000	0.000	0.000
168	A	3386	ALA	0	-0.006	-0.004	116.476	0.026	0.026	0.000	0.000	0.000	0.000
169	A	3387	CYS	0	-0.016	-0.017	115.124	0.028	0.028	0.000	0.000	0.000	0.000
170	A	3388	GLY	0	0.028	0.022	114.519	0.020	0.020	0.000	0.000	0.000	0.000
171	A	3389	PRO	0	0.012	-0.010	110.922	0.024	0.024	0.000	0.000	0.000	0.000
172	A	3390	MET	0	0.017	0.017	109.791	0.024	0.024	0.000	0.000	0.000	0.000
173	A	3391	VAL	0	0.029	0.020	109.692	0.021	0.021	0.000	0.000	0.000	0.000
174	A	3392	LYS	1	0.796	0.876	105.662	-3.066	-3.066	0.000	0.000	0.000	0.000
175	A	3393	TRP	0	0.011	-0.001	103.835	0.017	0.017	0.000	0.000	0.000	0.000
176	A	3394	ALA	0	0.019	0.017	105.034	0.033	0.033	0.000	0.000	0.000	0.000
177	A	3395	ILE	0	-0.038	-0.017	105.445	0.020	0.020	0.000	0.000	0.000	0.000
178	A	3396	ALA	0	0.007	0.013	102.433	0.030	0.030	0.000	0.000	0.000	0.000
179	A	3397	GLN	0	0.041	0.006	100.135	0.063	0.063	0.000	0.000	0.000	0.000
180	A	3398	LEU	0	-0.036	-0.006	100.422	0.031	0.031	0.000	0.000	0.000	0.000
181	A	3399	ASN	0	-0.056	-0.053	100.632	0.006	0.006	0.000	0.000	0.000	0.000
182	A	3400	TYR	0	0.010	-0.008	93.178	0.032	0.032	0.000	0.000	0.000	0.000
183	A	3401	ALA	0	0.047	0.014	96.068	0.041	0.041	0.000	0.000	0.000	0.000
184	A	3402	ASP	-1	-0.869	-0.910	96.707	3.257	3.257	0.000	0.000	0.000	0.000
185	A	3403	MET	0	-0.007	0.017	92.887	0.035	0.035	0.000	0.000	0.000	0.000
186	A	3404	LEU	0	0.006	0.016	91.598	0.049	0.049	0.000	0.000	0.000	0.000
187	A	3405	LYS	1	0.801	0.881	91.480	-3.425	-3.425	0.000	0.000	0.000	0.000
188	A	3406	ARG	1	0.810	0.886	90.403	-3.528	-3.528	0.000	0.000	0.000	0.000
189	A	3407	VAL	0	0.059	0.012	87.823	0.044	0.044	0.000	0.000	0.000	0.000
190	A	3408	GLU	-1	-0.858	-0.912	86.259	3.822	3.822	0.000	0.000	0.000	0.000
191	A	3409	PRO	0	-0.023	-0.017	85.459	0.051	0.051	0.000	0.000	0.000	0.000
192	A	3410	LEU	0	0.025	0.018	83.488	0.055	0.055	0.000	0.000	0.000	0.000
193	A	3411	ARG	1	0.835	0.904	82.200	-3.643	-3.643	0.000	0.000	0.000	0.000
194	A	3412	ASN	0	-0.038	-0.019	81.299	0.109	0.109	0.000	0.000	0.000	0.000
195	A	3413	GLU	-1	-0.785	-0.877	79.158	4.105	4.105	0.000	0.000	0.000	0.000
196	A	3414	LEU	0	-0.012	0.007	77.591	0.066	0.066	0.000	0.000	0.000	0.000
197	A	3415	GLN	0	0.041	0.041	76.534	0.032	0.032	0.000	0.000	0.000	0.000
198	A	3416	LYS	1	0.800	0.886	74.771	-4.083	-4.083	0.000	0.000	0.000	0.000
199	A	3417	LEU	0	0.067	0.033	72.902	0.069	0.069	0.000	0.000	0.000	0.000
200	A	3418	GLU	-1	-0.846	-0.937	71.808	4.341	4.341	0.000	0.000	0.000	0.000
201	A	3419	ASP	-1	-0.906	-0.954	71.286	4.457	4.457	0.000	0.000	0.000	0.000
202	A	3420	ASP	-1	-0.891	-0.946	68.708	4.707	4.707	0.000	0.000	0.000	0.000
203	A	3421	ALA	0	-0.047	-0.024	67.303	0.095	0.095	0.000	0.000	0.000	0.000
204	A	3422	LYS	1	0.788	0.885	66.793	-4.353	-4.353	0.000	0.000	0.000	0.000
205	A	3423	ASP	-1	-0.869	-0.924	64.845	4.982	4.982	0.000	0.000	0.000	0.000
206	A	3424	ASN	0	-0.043	-0.023	62.900	0.198	0.198	0.000	0.000	0.000	0.000
207	A	3425	GLN	0	-0.014	-0.007	61.640	0.043	0.043	0.000	0.000	0.000	0.000
208	A	3426	GLN	0	-0.079	-0.051	61.318	0.136	0.136	0.000	0.000	0.000	0.000
209	A	3427	LYS	1	0.824	0.899	56.304	-5.547	-5.547	0.000	0.000	0.000	0.000
210	A	3428	ALA	0	0.037	0.023	57.274	0.133	0.133	0.000	0.000	0.000	0.000
211	A	3429	ASN	0	0.016	0.005	56.370	0.115	0.115	0.000	0.000	0.000	0.000
212	A	3430	GLU	-1	-0.833	-0.900	54.785	5.850	5.850	0.000	0.000	0.000	0.000
213	A	3431	VAL	0	-0.042	-0.015	52.090	0.192	0.192	0.000	0.000	0.000	0.000
214	A	3432	GLU	-1	-0.811	-0.891	51.509	5.859	5.859	0.000	0.000	0.000	0.000
215	A	3433	GLN	0	-0.058	-0.033	49.560	0.018	0.018	0.000	0.000	0.000	0.000
216	A	3434	MET	0	-0.002	-0.009	45.678	0.168	0.168	0.000	0.000	0.000	0.000
217	A	3435	ILE	0	-0.055	-0.028	47.035	0.214	0.214	0.000	0.000	0.000	0.000
218	A	3436	ARG	1	0.835	0.899	46.251	-6.436	-6.436	0.000	0.000	0.000	0.000
219	A	3437	ASP	-1	-0.830	-0.905	45.345	6.941	6.941	0.000	0.000	0.000	0.000
220	A	3438	LEU	0	-0.051	-0.021	42.333	0.259	0.259	0.000	0.000	0.000	0.000
221	A	3439	GLU	-1	-0.794	-0.864	41.426	7.195	7.195	0.000	0.000	0.000	0.000
222	A	3440	ALA	0	0.028	0.020	41.113	0.229	0.229	0.000	0.000	0.000	0.000
223	A	3441	SER	0	-0.129	-0.057	39.007	0.248	0.248	0.000	0.000	0.000	0.000
224	A	3442	ILE	0	0.017	-0.004	37.112	0.312	0.312	0.000	0.000	0.000	0.000
225	A	3443	ALA	0	-0.023	-0.011	36.296	0.280	0.280	0.000	0.000	0.000	0.000
226	A	3444	ARG	1	0.905	0.948	35.040	-8.050	-8.050	0.000	0.000	0.000	0.000
227	A	3445	TYR	0	0.019	-0.001	32.406	0.369	0.369	0.000	0.000	0.000	0.000
228	A	3446	LYS	1	0.979	0.980	31.391	-8.141	-8.141	0.000	0.000	0.000	0.000
229	A	3447	GLU	-1	-0.905	-0.933	31.481	9.827	9.827	0.000	0.000	0.000	0.000
230	A	3448	GLU	-1	-0.800	-0.906	29.082	10.589	10.589	0.000	0.000	0.000	0.000
231	A	3449	TYR	0	-0.007	-0.011	25.681	0.441	0.441	0.000	0.000	0.000	0.000
232	A	3450	ALA	0	0.023	0.013	26.588	0.488	0.488	0.000	0.000	0.000	0.000
233	A	3451	VAL	0	0.013	0.000	26.069	0.395	0.395	0.000	0.000	0.000	0.000
234	A	3452	LEU	0	0.005	0.001	22.610	0.670	0.670	0.000	0.000	0.000	0.000
235	A	3453	ILE	0	0.035	0.000	22.089	0.915	0.915	0.000	0.000	0.000	0.000
236	A	3454	SER	0	-0.036	-0.001	22.412	0.555	0.555	0.000	0.000	0.000	0.000
237	A	3455	GLU	-1	-0.832	-0.908	20.518	14.801	14.801	0.000	0.000	0.000	0.000
238	A	3456	ALA	0	-0.017	-0.007	18.238	0.874	0.874	0.000	0.000	0.000	0.000
239	A	3457	GLN	0	0.006	-0.016	17.608	1.458	1.458	0.000	0.000	0.000	0.000
240	A	3458	ALA	0	0.016	0.020	18.390	0.235	0.235	0.000	0.000	0.000	0.000
241	A	3459	ILE	0	0.022	0.006	12.693	0.426	0.426	0.000	0.000	0.000	0.000
242	A	3460	LYS	1	0.918	0.973	13.441	-17.834	-17.834	0.000	0.000	0.000	0.000
243	A	3461	ALA	0	0.010	0.013	14.936	0.197	0.197	0.000	0.000	0.000	0.000
244	A	3462	ASP	-1	-0.872	-0.929	11.921	23.552	23.552	0.000	0.000	0.000	0.000
245	A	3463	LEU	0	0.020	-0.004	8.874	0.644	0.644	0.000	0.000	0.000	0.000
246	A	3464	ALA	0	0.000	0.008	11.089	0.448	0.448	0.000	0.000	0.000	0.000
247	A	3465	ALA	0	-0.011	-0.001	13.749	-0.298	-0.298	0.000	0.000	0.000	0.000
248	A	3466	VAL	0	-0.063	-0.052	8.720	-0.316	-0.316	0.000	0.000	0.000	0.000
249	A	3467	GLU	-1	-0.813	-0.895	7.701	27.710	27.710	0.000	0.000	0.000	0.000
250	A	3468	ALA	0	0.015	0.012	10.269	-0.647	-0.647	0.000	0.000	0.000	0.000
251	A	3469	LYS	1	0.899	0.981	10.179	-23.038	-23.038	0.000	0.000	0.000	0.000
252	A	3470	VAL	0	-0.010	0.008	7.788	-0.979	-0.979	0.000	0.000	0.000	0.000
253	A	3471	ASN	0	-0.076	-0.050	10.470	-1.031	-1.031	0.000	0.000	0.000	0.000
254	A	3472	ARG	1	0.805	0.887	13.380	-17.067	-17.067	0.000	0.000	0.000	0.000

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