FMO DATABASE

FMODB ID: 2JJ3R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2602348.714985
FMO2-HF: Nuclear repulsion	2499556.284471
FMO2-HF: Total energy	-102792.430515
FMO2-MP2: Total energy	-103088.004493

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.
-140.065	-139.879	23.771	-12.22	-11.737	0.141

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 : -0.897

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	0.888	0.927	1.753	-135.439	-135.705	23.734	-12.112	-11.356	0.139
4	A	3222	ILE	0	0.004	0.005	3.764	-9.333	-8.881	0.037	-0.108	-0.381	0.002
5	A	3223	LYS	1	0.936	0.961	6.801	-30.316	-30.316	0.000	0.000	0.000	0.000
6	A	3224	SER	0	0.014	0.014	7.300	-2.678	-2.678	0.000	0.000	0.000	0.000
7	A	3225	GLN	0	0.038	0.016	8.681	-0.988	-0.988	0.000	0.000	0.000	0.000
8	A	3226	GLU	-1	-0.911	-0.954	10.468	22.950	22.950	0.000	0.000	0.000	0.000
9	A	3227	LEU	0	-0.016	-0.033	12.255	-2.300	-2.300	0.000	0.000	0.000	0.000
10	A	3228	GLU	-1	-0.964	-0.973	13.184	18.705	18.705	0.000	0.000	0.000	0.000
11	A	3229	VAL	0	-0.010	-0.004	14.952	-1.444	-1.444	0.000	0.000	0.000	0.000
12	A	3230	LYS	1	0.767	0.889	16.512	-16.459	-16.459	0.000	0.000	0.000	0.000
13	A	3231	ASN	0	0.022	-0.013	17.452	-1.412	-1.412	0.000	0.000	0.000	0.000
14	A	3232	ALA	0	0.009	0.027	19.223	-0.901	-0.901	0.000	0.000	0.000	0.000
15	A	3233	ALA	0	0.023	0.012	21.000	-0.777	-0.777	0.000	0.000	0.000	0.000
16	A	3234	ALA	0	-0.001	0.000	22.463	-0.742	-0.742	0.000	0.000	0.000	0.000
17	A	3235	ASN	0	-0.012	-0.025	22.739	-0.811	-0.811	0.000	0.000	0.000	0.000
18	A	3236	ASP	-1	-0.816	-0.877	25.129	10.789	10.789	0.000	0.000	0.000	0.000
19	A	3237	LYS	1	0.860	0.926	26.763	-11.190	-11.190	0.000	0.000	0.000	0.000
20	A	3238	LEU	0	0.039	0.007	27.935	-0.507	-0.507	0.000	0.000	0.000	0.000
21	A	3239	LYS	1	0.798	0.913	29.059	-11.132	-11.132	0.000	0.000	0.000	0.000
22	A	3240	LYS	1	0.873	0.944	31.403	-9.220	-9.220	0.000	0.000	0.000	0.000
23	A	3241	MET	0	-0.005	-0.003	31.554	-0.362	-0.362	0.000	0.000	0.000	0.000
24	A	3242	VAL	0	0.017	-0.013	33.735	-0.321	-0.321	0.000	0.000	0.000	0.000
25	A	3243	LYS	1	0.852	0.934	35.654	-8.337	-8.337	0.000	0.000	0.000	0.000
26	A	3244	ASP	-1	-0.810	-0.923	37.570	8.039	8.039	0.000	0.000	0.000	0.000
27	A	3245	GLN	0	0.018	0.020	38.119	-0.149	-0.149	0.000	0.000	0.000	0.000
28	A	3246	GLN	0	0.016	-0.007	39.680	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	3247	GLU	-1	-0.812	-0.871	41.697	6.866	6.866	0.000	0.000	0.000	0.000
30	A	3248	ALA	0	0.024	0.003	43.049	-0.198	-0.198	0.000	0.000	0.000	0.000
31	A	3249	GLU	-1	-0.828	-0.909	44.003	6.790	6.790	0.000	0.000	0.000	0.000
32	A	3250	LYS	1	0.821	0.902	45.792	-7.086	-7.086	0.000	0.000	0.000	0.000
33	A	3251	LYS	1	0.882	0.929	47.551	-6.799	-6.799	0.000	0.000	0.000	0.000
34	A	3252	LYS	1	0.871	0.916	46.165	-7.021	-7.021	0.000	0.000	0.000	0.000
35	A	3253	VAL	0	-0.011	0.005	50.059	-0.117	-0.117	0.000	0.000	0.000	0.000
36	A	3254	MET	0	0.006	0.003	52.164	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	3255	SER	0	-0.006	0.015	53.492	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	3256	GLN	0	0.003	-0.013	52.879	-0.160	-0.160	0.000	0.000	0.000	0.000
39	A	3257	GLU	-1	-0.963	-0.974	56.461	5.542	5.542	0.000	0.000	0.000	0.000
40	A	3258	ILE	0	-0.007	-0.006	56.760	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	3259	GLN	0	-0.008	-0.017	58.770	-0.192	-0.192	0.000	0.000	0.000	0.000
42	A	3260	GLU	-1	-0.924	-0.950	61.043	4.914	4.914	0.000	0.000	0.000	0.000
43	A	3261	GLN	0	-0.053	-0.037	60.833	-0.138	-0.138	0.000	0.000	0.000	0.000
44	A	3262	LEU	0	-0.025	-0.005	63.664	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	3263	HIS	0	-0.043	-0.019	65.368	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	3264	LYS	1	0.823	0.886	67.160	-4.700	-4.700	0.000	0.000	0.000	0.000
47	A	3265	GLN	0	0.009	0.014	67.905	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	3266	GLN	0	0.021	-0.001	70.092	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	3267	GLU	-1	-0.807	-0.873	71.448	4.473	4.473	0.000	0.000	0.000	0.000
50	A	3268	VAL	0	-0.024	-0.012	73.743	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	3269	ILE	0	-0.008	-0.004	72.448	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	3270	ALA	0	-0.022	-0.014	75.775	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	3271	ASP	-1	-0.911	-0.949	77.502	3.928	3.928	0.000	0.000	0.000	0.000
54	A	3272	LYS	1	0.860	0.912	79.305	-4.133	-4.133	0.000	0.000	0.000	0.000
55	A	3273	GLN	0	-0.041	-0.011	77.368	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	3274	MET	0	-0.022	-0.007	81.393	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	3275	SER	0	-0.001	0.008	83.636	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	3276	VAL	0	0.025	0.006	84.514	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	3277	LYS	1	0.845	0.907	85.400	-3.750	-3.750	0.000	0.000	0.000	0.000
60	A	3278	GLU	-1	-0.868	-0.923	87.469	3.648	3.648	0.000	0.000	0.000	0.000
61	A	3279	ASP	-1	-0.820	-0.883	89.394	3.524	3.524	0.000	0.000	0.000	0.000
62	A	3280	LEU	0	-0.017	-0.009	88.630	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	3281	ASP	-1	-0.837	-0.920	90.168	3.576	3.576	0.000	0.000	0.000	0.000
64	A	3282	LYS	1	0.765	0.869	92.521	-3.558	-3.558	0.000	0.000	0.000	0.000
65	A	3283	VAL	0	-0.033	-0.021	95.702	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	3284	GLU	-1	-0.844	-0.908	93.731	3.422	3.422	0.000	0.000	0.000	0.000
67	A	3285	PRO	0	0.007	0.003	96.113	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	3286	ALA	0	-0.012	-0.009	98.608	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	3287	VAL	0	0.025	0.008	98.913	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	3288	ILE	0	0.039	0.029	97.870	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	3289	GLU	-1	-0.856	-0.906	100.349	3.070	3.070	0.000	0.000	0.000	0.000
72	A	3290	ALA	0	0.010	0.004	103.451	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	3291	GLN	0	0.022	0.001	99.314	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	3292	ASN	0	-0.035	-0.032	101.297	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	3293	ALA	0	0.008	0.015	105.344	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	3294	VAL	0	-0.038	-0.018	107.508	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	3295	LYS	1	0.913	0.962	102.802	-3.188	-3.188	0.000	0.000	0.000	0.000
78	A	3296	SER	0	-0.061	-0.025	107.947	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	3297	ILE	0	0.010	0.027	110.144	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	3298	LYS	1	0.946	0.965	113.605	-2.797	-2.797	0.000	0.000	0.000	0.000
81	A	3299	LYS	1	0.910	0.922	115.881	-2.816	-2.816	0.000	0.000	0.000	0.000
82	A	3300	GLN	0	0.038	0.009	118.146	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	3301	HIS	0	0.031	0.001	118.092	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	3302	LEU	0	0.037	0.016	114.491	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	3303	VAL	0	-0.018	-0.001	118.887	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	3304	GLU	-1	-0.901	-0.933	122.087	2.655	2.655	0.000	0.000	0.000	0.000
87	A	3305	VAL	0	0.027	0.007	118.957	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	3306	ARG	1	0.890	0.959	118.807	-2.740	-2.740	0.000	0.000	0.000	0.000
89	A	3307	SER	0	-0.086	-0.059	122.357	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	3308	MET	0	0.041	0.026	123.989	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	3309	ALA	0	-0.060	-0.028	126.223	0.011	0.011	0.000	0.000	0.000	0.000
92	A	3310	ASN	0	0.005	-0.006	128.570	0.009	0.009	0.000	0.000	0.000	0.000
93	A	3311	PRO	0	-0.012	0.015	123.684	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	3312	PRO	0	0.060	0.010	124.115	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	3313	ALA	0	0.044	0.014	123.593	0.018	0.018	0.000	0.000	0.000	0.000
96	A	3314	ALA	0	0.044	0.022	120.246	0.020	0.020	0.000	0.000	0.000	0.000
97	A	3315	VAL	0	0.019	0.005	118.991	0.026	0.026	0.000	0.000	0.000	0.000
98	A	3316	LYS	1	0.857	0.925	118.816	-2.689	-2.689	0.000	0.000	0.000	0.000
99	A	3317	LEU	0	0.036	0.010	117.278	0.020	0.020	0.000	0.000	0.000	0.000
100	A	3318	ALA	0	-0.007	0.007	114.795	0.029	0.029	0.000	0.000	0.000	0.000
101	A	3319	LEU	0	0.037	0.012	113.735	0.029	0.029	0.000	0.000	0.000	0.000
102	A	3320	GLU	-1	-0.789	-0.856	113.915	2.795	2.795	0.000	0.000	0.000	0.000
103	A	3321	SER	0	-0.017	-0.010	110.723	0.031	0.031	0.000	0.000	0.000	0.000
104	A	3322	ILE	0	0.011	-0.005	109.416	0.028	0.028	0.000	0.000	0.000	0.000
105	A	3323	CYS	0	-0.057	-0.038	109.043	0.019	0.019	0.000	0.000	0.000	0.000
106	A	3324	LEU	0	-0.044	-0.026	107.934	0.017	0.017	0.000	0.000	0.000	0.000
107	A	3325	LEU	0	-0.039	-0.019	104.134	0.026	0.026	0.000	0.000	0.000	0.000
108	A	3326	LEU	0	0.005	0.013	104.487	0.031	0.031	0.000	0.000	0.000	0.000
109	A	3327	GLY	0	0.013	0.033	105.849	0.004	0.004	0.000	0.000	0.000	0.000
110	A	3328	GLU	-1	-0.846	-0.912	106.461	2.928	2.928	0.000	0.000	0.000	0.000
111	A	3329	SER	0	-0.029	-0.032	109.867	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	3330	THR	0	-0.054	-0.011	111.646	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	3331	THR	0	0.048	0.006	115.354	0.009	0.009	0.000	0.000	0.000	0.000
114	A	3332	ASP	-1	-0.928	-0.948	118.355	2.648	2.648	0.000	0.000	0.000	0.000
115	A	3333	TRP	0	0.047	0.002	120.137	0.022	0.022	0.000	0.000	0.000	0.000
116	A	3334	LYS	1	0.952	0.978	121.829	-2.565	-2.565	0.000	0.000	0.000	0.000
117	A	3335	GLN	0	0.050	0.005	118.561	0.011	0.011	0.000	0.000	0.000	0.000
118	A	3336	ILE	0	0.078	0.053	116.627	0.017	0.017	0.000	0.000	0.000	0.000
119	A	3337	ARG	1	0.940	0.959	117.681	-2.601	-2.601	0.000	0.000	0.000	0.000
120	A	3338	SER	0	-0.082	-0.045	118.672	0.011	0.011	0.000	0.000	0.000	0.000
121	A	3339	ILE	0	-0.007	-0.006	112.798	0.006	0.006	0.000	0.000	0.000	0.000
122	A	3340	ILE	0	-0.072	-0.003	114.367	0.017	0.017	0.000	0.000	0.000	0.000
123	A	3341	MET	0	-0.038	-0.016	115.119	0.014	0.014	0.000	0.000	0.000	0.000
124	A	3342	ARG	1	0.834	0.911	111.882	-2.920	-2.920	0.000	0.000	0.000	0.000
125	A	3343	GLU	-1	-0.814	-0.902	113.352	2.843	2.843	0.000	0.000	0.000	0.000
126	A	3344	ASN	0	-0.018	-0.022	108.465	0.035	0.035	0.000	0.000	0.000	0.000
127	A	3345	PHE	0	0.027	0.019	108.852	0.022	0.022	0.000	0.000	0.000	0.000
128	A	3346	ILE	0	0.058	0.023	109.009	0.016	0.016	0.000	0.000	0.000	0.000
129	A	3347	PRO	0	0.000	-0.007	105.904	0.022	0.022	0.000	0.000	0.000	0.000
130	A	3348	THR	0	0.022	0.018	104.485	0.035	0.035	0.000	0.000	0.000	0.000
131	A	3349	ILE	0	-0.005	0.017	104.331	0.017	0.017	0.000	0.000	0.000	0.000
132	A	3350	VAL	0	-0.048	-0.031	102.517	0.023	0.023	0.000	0.000	0.000	0.000
133	A	3351	ASN	0	-0.067	-0.027	98.907	0.055	0.055	0.000	0.000	0.000	0.000
134	A	3352	PHE	0	0.018	0.005	100.318	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	3353	SER	0	0.054	0.032	94.842	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	3354	ALA	0	0.005	0.006	97.192	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	3355	GLU	-1	-0.860	-0.945	91.622	3.540	3.540	0.000	0.000	0.000	0.000
138	A	3356	GLU	-1	-0.926	-0.955	95.112	3.320	3.320	0.000	0.000	0.000	0.000
139	A	3357	ILE	0	-0.060	-0.021	97.877	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	3358	SER	0	0.060	0.024	98.306	0.024	0.024	0.000	0.000	0.000	0.000
141	A	3359	ASP	-1	-0.755	-0.874	96.294	3.376	3.376	0.000	0.000	0.000	0.000
142	A	3360	ALA	0	-0.015	-0.006	99.654	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	3361	ILE	0	-0.020	-0.017	102.617	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	3362	ARG	1	0.908	0.938	98.180	-3.339	-3.339	0.000	0.000	0.000	0.000
145	A	3363	GLU	-1	-0.853	-0.919	103.248	3.096	3.096	0.000	0.000	0.000	0.000
146	A	3364	LYS	1	0.932	0.964	104.945	-3.080	-3.080	0.000	0.000	0.000	0.000
147	A	3365	MET	0	-0.013	0.027	106.263	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	3366	LYS	1	0.835	0.907	101.872	-3.217	-3.217	0.000	0.000	0.000	0.000
149	A	3367	LYS	1	0.842	0.916	107.530	-3.047	-3.047	0.000	0.000	0.000	0.000
150	A	3368	ASN	0	-0.020	-0.001	110.504	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	3369	TYR	0	-0.010	-0.025	111.364	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	3370	MET	0	-0.031	-0.005	106.850	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	3371	SER	0	0.004	0.008	111.287	0.005	0.005	0.000	0.000	0.000	0.000
154	A	3372	ASN	0	0.014	0.010	112.709	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	3373	PRO	0	0.051	0.013	116.096	0.007	0.007	0.000	0.000	0.000	0.000
156	A	3374	SER	0	-0.056	-0.035	118.038	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	3375	TYR	0	-0.083	-0.055	110.889	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	3376	ASN	0	0.048	0.025	113.780	0.023	0.023	0.000	0.000	0.000	0.000
159	A	3377	TYR	0	0.026	-0.004	112.660	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	3378	GLU	-1	-0.797	-0.871	114.714	2.709	2.709	0.000	0.000	0.000	0.000
161	A	3379	ILE	0	-0.036	-0.024	117.847	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	3380	VAL	0	0.010	0.000	116.471	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	3381	ASN	0	0.013	0.004	116.808	0.000	0.000	0.000	0.000	0.000	0.000
164	A	3382	ARG	1	0.755	0.874	118.791	-2.685	-2.685	0.000	0.000	0.000	0.000
165	A	3383	ALA	0	-0.053	-0.010	121.933	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	3384	SER	0	-0.002	-0.024	119.949	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	3385	LEU	0	0.055	0.035	118.891	0.025	0.025	0.000	0.000	0.000	0.000
168	A	3386	ALA	0	-0.014	-0.010	116.504	0.029	0.029	0.000	0.000	0.000	0.000
169	A	3387	CYS	0	-0.038	-0.025	115.076	0.024	0.024	0.000	0.000	0.000	0.000
170	A	3388	GLY	0	0.061	0.039	114.898	0.013	0.013	0.000	0.000	0.000	0.000
171	A	3389	PRO	0	0.005	-0.010	110.742	0.022	0.022	0.000	0.000	0.000	0.000
172	A	3390	MET	0	0.024	0.010	109.680	0.021	0.021	0.000	0.000	0.000	0.000
173	A	3391	VAL	0	0.026	0.026	109.985	0.016	0.016	0.000	0.000	0.000	0.000
174	A	3392	LYS	1	0.810	0.893	105.365	-3.072	-3.072	0.000	0.000	0.000	0.000
175	A	3393	TRP	0	-0.006	-0.001	103.668	0.015	0.015	0.000	0.000	0.000	0.000
176	A	3394	ALA	0	0.022	0.014	105.177	0.033	0.033	0.000	0.000	0.000	0.000
177	A	3395	ILE	0	-0.040	-0.016	105.506	0.017	0.017	0.000	0.000	0.000	0.000
178	A	3396	ALA	0	-0.005	-0.003	102.422	0.029	0.029	0.000	0.000	0.000	0.000
179	A	3397	GLN	0	0.061	0.023	100.287	0.062	0.062	0.000	0.000	0.000	0.000
180	A	3398	LEU	0	-0.034	-0.001	100.539	0.031	0.031	0.000	0.000	0.000	0.000
181	A	3399	ASN	0	-0.044	-0.034	100.624	0.010	0.010	0.000	0.000	0.000	0.000
182	A	3400	TYR	0	0.020	0.000	93.403	0.032	0.032	0.000	0.000	0.000	0.000
183	A	3401	ALA	0	0.028	0.005	96.138	0.041	0.041	0.000	0.000	0.000	0.000
184	A	3402	ASP	-1	-0.883	-0.939	96.656	3.261	3.261	0.000	0.000	0.000	0.000
185	A	3403	MET	0	-0.018	0.013	92.820	0.031	0.031	0.000	0.000	0.000	0.000
186	A	3404	LEU	0	0.032	0.022	91.629	0.050	0.050	0.000	0.000	0.000	0.000
187	A	3405	LYS	1	0.797	0.884	91.453	-3.430	-3.430	0.000	0.000	0.000	0.000
188	A	3406	ARG	1	0.811	0.886	90.530	-3.519	-3.519	0.000	0.000	0.000	0.000
189	A	3407	VAL	0	0.041	0.012	87.488	0.042	0.042	0.000	0.000	0.000	0.000
190	A	3408	GLU	-1	-0.894	-0.935	86.155	3.830	3.830	0.000	0.000	0.000	0.000
191	A	3409	PRO	0	-0.018	-0.012	85.258	0.046	0.046	0.000	0.000	0.000	0.000
192	A	3410	LEU	0	0.024	0.013	83.355	0.054	0.054	0.000	0.000	0.000	0.000
193	A	3411	ARG	1	0.873	0.927	82.060	-3.642	-3.642	0.000	0.000	0.000	0.000
194	A	3412	ASN	0	-0.033	-0.010	81.250	0.111	0.111	0.000	0.000	0.000	0.000
195	A	3413	GLU	-1	-0.789	-0.896	78.953	4.096	4.096	0.000	0.000	0.000	0.000
196	A	3414	LEU	0	0.008	0.012	77.481	0.061	0.061	0.000	0.000	0.000	0.000
197	A	3415	GLN	0	0.038	0.042	76.414	0.052	0.052	0.000	0.000	0.000	0.000
198	A	3416	LYS	1	0.808	0.897	74.813	-4.095	-4.095	0.000	0.000	0.000	0.000
199	A	3417	LEU	0	0.042	0.029	72.895	0.068	0.068	0.000	0.000	0.000	0.000
200	A	3418	GLU	-1	-0.924	-0.989	71.796	4.305	4.305	0.000	0.000	0.000	0.000
201	A	3419	ASP	-1	-0.907	-0.956	71.339	4.467	4.467	0.000	0.000	0.000	0.000
202	A	3420	ASP	-1	-0.869	-0.927	68.433	4.726	4.726	0.000	0.000	0.000	0.000
203	A	3421	ALA	0	-0.045	-0.017	67.030	0.095	0.095	0.000	0.000	0.000	0.000
204	A	3422	LYS	1	0.846	0.915	66.435	-4.389	-4.389	0.000	0.000	0.000	0.000
205	A	3423	ASP	-1	-0.866	-0.927	64.768	4.963	4.963	0.000	0.000	0.000	0.000
206	A	3424	ASN	0	-0.018	-0.010	62.518	0.194	0.194	0.000	0.000	0.000	0.000
207	A	3425	GLN	0	-0.011	-0.008	61.344	0.042	0.042	0.000	0.000	0.000	0.000
208	A	3426	GLN	0	-0.084	-0.044	61.004	0.132	0.132	0.000	0.000	0.000	0.000
209	A	3427	LYS	1	0.894	0.947	55.664	-5.592	-5.592	0.000	0.000	0.000	0.000
210	A	3428	ALA	0	0.020	0.008	57.094	0.141	0.141	0.000	0.000	0.000	0.000
211	A	3429	ASN	0	0.018	0.002	56.439	0.112	0.112	0.000	0.000	0.000	0.000
212	A	3430	GLU	-1	-0.890	-0.935	54.913	5.783	5.783	0.000	0.000	0.000	0.000
213	A	3431	VAL	0	-0.053	-0.028	52.077	0.187	0.187	0.000	0.000	0.000	0.000
214	A	3432	GLU	-1	-0.885	-0.947	51.446	5.868	5.868	0.000	0.000	0.000	0.000
215	A	3433	GLN	0	-0.048	-0.025	49.463	0.034	0.034	0.000	0.000	0.000	0.000
216	A	3434	MET	0	0.003	-0.001	45.611	0.171	0.171	0.000	0.000	0.000	0.000
217	A	3435	ILE	0	-0.066	-0.039	46.999	0.212	0.212	0.000	0.000	0.000	0.000
218	A	3436	ARG	1	0.820	0.882	46.317	-6.433	-6.433	0.000	0.000	0.000	0.000
219	A	3437	ASP	-1	-0.837	-0.915	45.473	6.921	6.921	0.000	0.000	0.000	0.000
220	A	3438	LEU	0	-0.056	-0.028	42.176	0.257	0.257	0.000	0.000	0.000	0.000
221	A	3439	GLU	-1	-0.795	-0.863	41.244	7.181	7.181	0.000	0.000	0.000	0.000
222	A	3440	ALA	0	0.038	0.028	40.994	0.217	0.217	0.000	0.000	0.000	0.000
223	A	3441	SER	0	-0.122	-0.069	38.655	0.259	0.259	0.000	0.000	0.000	0.000
224	A	3442	ILE	0	0.005	0.002	36.952	0.316	0.316	0.000	0.000	0.000	0.000
225	A	3443	ALA	0	-0.021	-0.015	36.233	0.292	0.292	0.000	0.000	0.000	0.000
226	A	3444	ARG	1	0.933	0.982	35.016	-8.094	-8.094	0.000	0.000	0.000	0.000
227	A	3445	TYR	0	0.028	0.006	32.243	0.355	0.355	0.000	0.000	0.000	0.000
228	A	3446	LYS	1	0.967	0.973	31.339	-8.158	-8.158	0.000	0.000	0.000	0.000
229	A	3447	GLU	-1	-0.913	-0.941	31.563	9.782	9.782	0.000	0.000	0.000	0.000
230	A	3448	GLU	-1	-0.858	-0.935	29.031	10.447	10.447	0.000	0.000	0.000	0.000
231	A	3449	TYR	0	-0.006	-0.022	25.757	0.462	0.462	0.000	0.000	0.000	0.000
232	A	3450	ALA	0	-0.017	-0.002	26.693	0.451	0.451	0.000	0.000	0.000	0.000
233	A	3451	VAL	0	0.018	0.000	26.134	0.312	0.312	0.000	0.000	0.000	0.000
234	A	3452	LEU	0	0.001	0.008	22.455	0.644	0.644	0.000	0.000	0.000	0.000
235	A	3453	ILE	0	0.039	0.000	21.920	0.877	0.877	0.000	0.000	0.000	0.000
236	A	3454	SER	0	-0.039	0.001	22.287	0.431	0.431	0.000	0.000	0.000	0.000
237	A	3455	GLU	-1	-0.846	-0.907	20.620	14.519	14.519	0.000	0.000	0.000	0.000
238	A	3456	ALA	0	-0.008	0.004	18.489	0.840	0.840	0.000	0.000	0.000	0.000
239	A	3457	GLN	0	0.019	-0.003	17.268	1.610	1.610	0.000	0.000	0.000	0.000
240	A	3458	ALA	0	0.031	0.023	17.869	0.241	0.241	0.000	0.000	0.000	0.000
241	A	3459	ILE	0	0.022	0.009	12.362	0.525	0.525	0.000	0.000	0.000	0.000
242	A	3460	LYS	1	0.926	0.972	13.061	-18.188	-18.188	0.000	0.000	0.000	0.000
243	A	3461	ALA	0	-0.007	0.000	14.653	0.249	0.249	0.000	0.000	0.000	0.000
244	A	3462	ASP	-1	-0.861	-0.935	12.084	23.207	23.207	0.000	0.000	0.000	0.000
245	A	3463	LEU	0	0.004	-0.006	8.666	0.905	0.905	0.000	0.000	0.000	0.000
246	A	3464	ALA	0	0.003	0.008	10.917	0.549	0.549	0.000	0.000	0.000	0.000
247	A	3465	ALA	0	-0.018	-0.001	13.464	-0.265	-0.265	0.000	0.000	0.000	0.000
248	A	3466	VAL	0	-0.043	-0.043	8.830	-0.462	-0.462	0.000	0.000	0.000	0.000
249	A	3467	GLU	-1	-0.819	-0.896	8.013	27.372	27.372	0.000	0.000	0.000	0.000
250	A	3468	ALA	0	0.013	0.010	10.461	-0.613	-0.613	0.000	0.000	0.000	0.000
251	A	3469	LYS	1	0.871	0.953	10.916	-22.590	-22.590	0.000	0.000	0.000	0.000
252	A	3470	VAL	0	-0.006	0.020	8.252	-0.768	-0.768	0.000	0.000	0.000	0.000
253	A	3471	ASN	0	-0.083	-0.049	10.885	-1.169	-1.169	0.000	0.000	0.000	0.000
254	A	3472	ARG	1	0.830	0.901	13.505	-16.891	-16.891	0.000	0.000	0.000	0.000

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