FMO DATABASE

FMODB ID: 6NQGZ

Calculation Name: 3AY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AY5

Chain ID: A

ChEMBL ID:

UniProt ID: O95273

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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4090807.819078
FMO2-HF: Nuclear repulsion	3968989.118113
FMO2-HF: Total energy	-121818.700964
FMO2-MP2: Total energy	-122170.30881

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:14:LEU)

Summations of interaction energy for fragment #1(A:14:LEU)

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.
-8.979	-3.409	6.78	-3.463	-8.886	-0.025

Interaction energy analysis for fragmet #1(A:14:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.017

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	16	SER	0	0.047	0.019	3.726	-2.200	-0.611	-0.004	-0.810	-0.775	0.003
4	A	17	PRO	0	0.051	0.020	6.409	0.040	0.040	0.000	0.000	0.000	0.000
5	A	18	LEU	0	0.055	0.017	7.417	0.054	0.054	0.000	0.000	0.000	0.000
6	A	19	GLU	-1	-0.854	-0.901	7.923	0.116	0.116	0.000	0.000	0.000	0.000
7	A	20	GLN	0	-0.104	-0.074	2.987	-0.787	0.359	0.188	-0.424	-0.909	-0.004
8	A	21	LEU	0	0.020	0.012	7.624	0.123	0.123	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.840	0.920	11.005	0.203	0.203	0.000	0.000	0.000	0.000
10	A	23	HIS	1	0.764	0.856	8.288	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	24	LEU	0	0.062	0.030	10.954	0.040	0.040	0.000	0.000	0.000	0.000
12	A	25	ALA	0	0.028	0.008	12.542	0.036	0.036	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.910	-0.937	13.664	0.106	0.106	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.887	-0.954	10.636	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	28	LEU	0	0.006	-0.008	15.362	0.011	0.011	0.000	0.000	0.000	0.000
16	A	29	ARG	1	0.849	0.907	17.901	0.076	0.076	0.000	0.000	0.000	0.000
17	A	30	LEU	0	-0.031	-0.005	16.657	0.012	0.012	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.004	0.003	18.129	0.011	0.011	0.000	0.000	0.000	0.000
19	A	32	LEU	0	0.006	0.020	21.703	0.006	0.006	0.000	0.000	0.000	0.000
20	A	33	PRO	0	-0.040	-0.036	23.835	0.002	0.002	0.000	0.000	0.000	0.000
21	A	34	ARG	1	0.925	0.953	22.260	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	35	VAL	0	0.030	0.029	24.708	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	36	ARG	1	0.922	0.962	27.373	0.026	0.026	0.000	0.000	0.000	0.000
24	A	37	VAL	0	-0.028	-0.006	29.684	0.001	0.001	0.000	0.000	0.000	0.000
25	A	38	GLY	0	0.039	0.029	29.635	0.002	0.002	0.000	0.000	0.000	0.000
26	A	39	GLU	-1	-0.904	-0.942	27.874	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	40	ALA	0	0.026	0.016	32.030	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	41	GLN	0	-0.044	-0.017	33.388	0.002	0.002	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.801	-0.897	35.497	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	43	THR	0	-0.007	-0.011	38.116	0.000	0.000	0.000	0.000	0.000	0.000
31	A	44	THR	0	-0.036	-0.037	37.846	0.000	0.000	0.000	0.000	0.000	0.000
32	A	45	GLU	-1	-0.894	-0.934	40.581	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.908	-0.954	40.494	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	47	PHE	0	-0.006	0.003	36.062	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.011	-0.005	37.687	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	49	ARG	1	0.848	0.908	38.179	0.032	0.032	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.802	-0.864	38.546	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	51	MET	0	0.028	0.008	34.329	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	52	PHE	0	-0.013	-0.002	32.807	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	53	TRP	0	0.044	0.010	33.194	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	54	ARG	1	0.775	0.866	33.328	0.060	0.060	0.000	0.000	0.000	0.000
42	A	55	ARG	1	0.993	0.994	28.332	0.073	0.073	0.000	0.000	0.000	0.000
43	A	56	LEU	0	0.032	0.021	28.665	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.014	-0.001	28.881	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	58	GLU	-1	-0.864	-0.948	27.563	-0.098	-0.098	0.000	0.000	0.000	0.000
46	A	59	ALA	0	-0.006	0.015	24.669	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	60	ALA	0	0.040	0.020	24.169	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	61	VAL	0	-0.011	0.001	25.127	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	62	THR	0	-0.051	-0.036	20.400	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	63	VAL	0	0.026	0.008	20.364	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	64	SER	0	-0.008	-0.017	20.595	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	65	ARG	1	0.930	0.984	20.603	0.151	0.151	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.821	-0.896	15.435	-0.318	-0.318	0.000	0.000	0.000	0.000
54	A	67	ALA	0	0.042	0.024	17.084	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	68	THR	0	-0.010	-0.008	19.113	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.030	-0.021	15.234	0.001	0.001	0.000	0.000	0.000	0.000
57	A	70	LEU	0	0.008	0.000	11.699	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	71	THR	0	0.033	-0.004	15.327	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	72	ILE	0	-0.023	0.001	18.466	0.004	0.004	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.037	-0.004	12.458	0.005	0.005	0.000	0.000	0.000	0.000
61	A	74	PHE	0	0.020	-0.012	9.608	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	75	SER	0	-0.062	-0.026	15.587	0.023	0.023	0.000	0.000	0.000	0.000
63	A	76	GLN	0	-0.102	-0.054	17.490	0.034	0.034	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.006	0.004	16.507	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	78	PRO	0	-0.019	-0.030	14.274	0.026	0.026	0.000	0.000	0.000	0.000
66	A	79	LEU	0	0.015	0.025	10.902	0.006	0.006	0.000	0.000	0.000	0.000
67	A	80	PRO	0	-0.001	0.012	8.736	0.004	0.004	0.000	0.000	0.000	0.000
68	A	81	SER	0	0.000	-0.047	6.246	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	82	PRO	0	0.008	0.000	2.337	-0.518	-0.235	2.070	-0.723	-1.630	-0.001
70	A	83	GLN	0	0.074	0.031	2.314	-3.386	-1.523	3.236	-2.001	-3.097	-0.009
71	A	84	GLU	-1	-0.838	-0.872	3.121	0.749	-0.877	0.123	1.720	-0.217	0.000
72	A	85	THR	0	-0.034	-0.016	5.254	0.135	0.135	0.000	0.000	0.000	0.000
73	A	86	GLN	0	0.008	0.004	2.557	-3.741	-1.477	1.168	-1.215	-2.218	-0.014
74	A	87	LYS	1	0.848	0.924	4.630	0.914	0.965	-0.001	-0.010	-0.040	0.000
75	A	88	PHE	0	0.071	0.020	7.541	0.149	0.149	0.000	0.000	0.000	0.000
76	A	89	CYS	0	-0.026	-0.011	7.611	0.132	0.132	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.839	-0.908	6.725	-0.837	-0.837	0.000	0.000	0.000	0.000
78	A	91	GLN	0	-0.075	-0.038	10.369	0.055	0.055	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.024	0.015	12.695	0.065	0.065	0.000	0.000	0.000	0.000
80	A	93	HIS	0	-0.005	-0.019	11.096	0.066	0.066	0.000	0.000	0.000	0.000
81	A	94	ALA	0	-0.049	-0.019	14.372	0.050	0.050	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.000	-0.002	16.284	0.037	0.037	0.000	0.000	0.000	0.000
83	A	96	ILE	0	0.029	0.012	17.944	0.029	0.029	0.000	0.000	0.000	0.000
84	A	97	LYS	1	0.963	0.986	18.340	0.150	0.150	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.082	-0.049	20.104	0.019	0.019	0.000	0.000	0.000	0.000
86	A	99	PHE	0	0.033	-0.003	22.220	0.013	0.013	0.000	0.000	0.000	0.000
87	A	100	ILE	0	0.015	0.010	21.512	0.012	0.012	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.025	-0.008	24.100	0.010	0.010	0.000	0.000	0.000	0.000
89	A	102	VAL	0	-0.029	-0.017	25.827	0.008	0.008	0.000	0.000	0.000	0.000
90	A	103	TYR	0	0.029	0.012	27.972	0.008	0.008	0.000	0.000	0.000	0.000
91	A	104	TYR	0	-0.004	-0.020	25.336	0.003	0.003	0.000	0.000	0.000	0.000
92	A	105	LEU	0	-0.056	-0.025	29.823	0.005	0.005	0.000	0.000	0.000	0.000
93	A	106	LEU	0	-0.006	0.012	32.437	0.003	0.003	0.000	0.000	0.000	0.000
94	A	107	PRO	0	-0.037	0.002	35.171	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.867	0.887	36.777	0.014	0.014	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.867	-0.917	39.818	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	110	GLN	0	-0.002	-0.003	40.224	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	111	GLY	0	-0.002	-0.011	42.271	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	112	ILE	0	-0.024	-0.004	40.792	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	113	THR	0	-0.017	-0.038	40.315	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.006	-0.007	38.425	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	115	ARG	1	0.785	0.889	32.545	0.029	0.029	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.816	0.906	35.683	0.016	0.016	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.028	-0.005	35.931	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.002	0.001	32.337	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.889	0.959	31.158	0.021	0.021	0.000	0.000	0.000	0.000
107	A	120	GLY	0	0.001	0.004	30.805	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.072	0.034	30.724	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	THR	0	-0.059	-0.051	26.613	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	123	LEU	0	-0.068	-0.032	26.281	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.863	-0.927	26.287	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.050	-0.029	23.449	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	126	VAL	0	-0.027	-0.010	21.091	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	127	ASP	-1	-0.858	-0.926	21.538	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	128	GLY	0	0.054	0.035	22.912	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	129	MET	0	-0.057	-0.028	17.831	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	130	ALA	0	0.012	0.003	18.356	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	131	GLN	0	-0.011	-0.011	18.919	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.035	-0.007	18.356	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	133	MET	0	-0.005	0.000	14.610	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.749	-0.832	15.476	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.021	-0.012	17.634	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.031	-0.018	15.427	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	137	SER	0	-0.026	-0.021	13.608	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	138	VAL	0	-0.056	-0.012	14.744	0.022	0.022	0.000	0.000	0.000	0.000
126	A	153	ASN	0	0.035	-0.001	26.223	0.001	0.001	0.000	0.000	0.000	0.000
127	A	154	SER	0	0.011	-0.007	25.269	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	155	VAL	0	0.044	0.023	21.268	0.005	0.005	0.000	0.000	0.000	0.000
129	A	156	TRP	0	-0.019	-0.013	21.831	0.009	0.009	0.000	0.000	0.000	0.000
130	A	157	VAL	0	0.024	0.021	26.654	0.005	0.005	0.000	0.000	0.000	0.000
131	A	158	ALA	0	0.047	0.034	26.856	0.006	0.006	0.000	0.000	0.000	0.000
132	A	159	CYS	0	-0.048	-0.031	25.271	0.001	0.001	0.000	0.000	0.000	0.000
133	A	160	GLN	0	-0.030	-0.023	28.035	0.006	0.006	0.000	0.000	0.000	0.000
134	A	161	GLN	0	0.003	-0.004	31.327	0.010	0.010	0.000	0.000	0.000	0.000
135	A	162	MET	0	-0.032	0.007	29.883	0.003	0.003	0.000	0.000	0.000	0.000
136	A	163	PRO	0	-0.047	-0.032	32.662	0.004	0.004	0.000	0.000	0.000	0.000
137	A	164	GLN	0	-0.014	0.007	35.271	0.006	0.006	0.000	0.000	0.000	0.000
138	A	165	ILE	0	-0.034	-0.001	33.720	0.004	0.004	0.000	0.000	0.000	0.000
139	A	166	PRO	0	0.009	0.008	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	167	ARG	1	0.882	0.918	35.449	0.058	0.058	0.000	0.000	0.000	0.000
141	A	168	ASP	-1	-0.825	-0.916	40.861	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	169	ASN	0	0.093	0.020	43.788	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	170	LYS	1	0.806	0.919	45.086	0.025	0.025	0.000	0.000	0.000	0.000
144	A	171	ALA	0	-0.020	-0.020	44.316	0.000	0.000	0.000	0.000	0.000	0.000
145	A	172	ALA	0	-0.030	-0.018	42.272	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	173	ALA	0	0.056	0.024	43.560	0.000	0.000	0.000	0.000	0.000	0.000
147	A	174	LEU	0	-0.034	-0.021	46.752	0.001	0.001	0.000	0.000	0.000	0.000
148	A	175	LEU	0	-0.011	-0.002	40.308	0.000	0.000	0.000	0.000	0.000	0.000
149	A	176	MET	0	0.053	0.039	40.603	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	177	LEU	0	0.063	0.024	44.993	0.001	0.001	0.000	0.000	0.000	0.000
151	A	178	THR	0	-0.098	-0.051	45.688	0.001	0.001	0.000	0.000	0.000	0.000
152	A	179	LYS	1	0.933	0.956	39.638	0.034	0.034	0.000	0.000	0.000	0.000
153	A	180	ASN	0	0.012	0.024	45.670	0.002	0.002	0.000	0.000	0.000	0.000
154	A	181	VAL	0	-0.035	-0.017	48.424	0.001	0.001	0.000	0.000	0.000	0.000
155	A	182	ASP	-1	-0.878	-0.947	47.499	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	183	PHE	0	0.034	0.035	45.406	0.000	0.000	0.000	0.000	0.000	0.000
157	A	184	VAL	0	0.017	0.001	48.099	0.001	0.001	0.000	0.000	0.000	0.000
158	A	185	LYS	1	0.646	0.826	48.886	0.025	0.025	0.000	0.000	0.000	0.000
159	A	186	ASP	-1	-0.822	-0.911	47.301	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	187	ALA	0	0.030	0.020	50.442	0.001	0.001	0.000	0.000	0.000	0.000
161	A	188	HIS	0	-0.057	-0.041	51.746	0.000	0.000	0.000	0.000	0.000	0.000
162	A	189	GLU	-1	-0.882	-0.969	53.409	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	190	GLU	-1	-0.884	-0.905	49.532	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	191	MET	0	-0.007	0.005	53.278	0.001	0.001	0.000	0.000	0.000	0.000
165	A	192	GLU	-1	-0.769	-0.870	56.079	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	193	GLN	0	-0.052	-0.024	53.494	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	194	ALA	0	0.029	0.005	55.114	0.000	0.000	0.000	0.000	0.000	0.000
168	A	195	VAL	0	-0.041	-0.019	57.062	0.001	0.001	0.000	0.000	0.000	0.000
169	A	196	GLU	-1	-1.016	-1.011	60.423	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	197	GLU	-1	-0.959	-0.969	55.888	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	198	SER	0	-0.048	-0.020	60.199	0.001	0.001	0.000	0.000	0.000	0.000
172	A	199	ASP	-1	-0.937	-0.969	62.384	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	200	PRO	0	-0.062	-0.018	65.131	0.000	0.000	0.000	0.000	0.000	0.000
174	A	229	GLN	0	-0.045	-0.031	64.094	0.001	0.001	0.000	0.000	0.000	0.000
175	A	230	ASP	-1	-0.877	-0.952	59.706	0.001	0.001	0.000	0.000	0.000	0.000
176	A	231	LEU	0	-0.076	-0.049	55.307	0.000	0.000	0.000	0.000	0.000	0.000
177	A	232	TYR	0	-0.027	0.002	59.000	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	233	TRP	0	-0.030	-0.022	58.032	0.000	0.000	0.000	0.000	0.000	0.000
179	A	234	SER	0	-0.026	-0.039	63.633	0.000	0.000	0.000	0.000	0.000	0.000
180	A	235	GLU	-1	-0.937	-0.981	67.195	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	236	ASP	-1	-0.884	-0.928	68.674	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	237	ASP	-1	-0.816	-0.907	63.768	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	238	GLN	0	0.053	0.019	63.853	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	239	GLU	-1	-0.853	-0.905	66.420	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	240	LEU	0	0.001	-0.009	64.569	0.000	0.000	0.000	0.000	0.000	0.000
186	A	241	ILE	0	0.076	0.034	61.459	0.000	0.000	0.000	0.000	0.000	0.000
187	A	242	ILE	0	-0.001	0.018	63.250	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	243	PRO	0	-0.045	-0.032	65.014	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	244	CYS	0	-0.001	0.008	60.576	0.000	0.000	0.000	0.000	0.000	0.000
190	A	245	LEU	0	0.029	0.020	59.132	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	246	ALA	0	-0.062	-0.028	60.959	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	247	LEU	0	0.023	0.009	60.042	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	248	VAL	0	0.044	0.041	55.607	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	249	ARG	1	0.822	0.900	57.815	0.010	0.010	0.000	0.000	0.000	0.000
195	A	250	ALA	0	-0.016	-0.011	59.858	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	251	SER	0	0.027	-0.002	56.110	0.000	0.000	0.000	0.000	0.000	0.000
197	A	252	LYS	1	0.861	0.946	54.595	0.016	0.016	0.000	0.000	0.000	0.000
198	A	253	ALA	0	-0.065	-0.033	56.484	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	254	CYS	0	-0.037	-0.013	58.264	0.000	0.000	0.000	0.000	0.000	0.000
200	A	255	LEU	0	0.048	0.027	51.668	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	256	LYS	1	0.933	0.970	54.490	0.017	0.017	0.000	0.000	0.000	0.000
202	A	257	LYS	1	0.828	0.904	56.089	0.015	0.015	0.000	0.000	0.000	0.000
203	A	258	ILE	0	0.060	0.032	53.769	0.000	0.000	0.000	0.000	0.000	0.000
204	A	259	ARG	1	0.913	0.965	50.692	0.023	0.023	0.000	0.000	0.000	0.000
205	A	260	MET	0	-0.060	-0.017	53.654	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	261	LEU	0	0.044	0.028	56.560	0.000	0.000	0.000	0.000	0.000	0.000
207	A	262	VAL	0	0.035	0.017	51.020	0.000	0.000	0.000	0.000	0.000	0.000
208	A	263	ALA	0	-0.058	-0.033	53.363	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	264	GLU	-1	-0.868	-0.926	54.278	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	265	ASN	0	-0.036	-0.015	57.550	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	266	GLY	0	0.029	0.030	53.927	0.000	0.000	0.000	0.000	0.000	0.000
212	A	267	LYS	1	0.904	0.945	53.245	0.018	0.018	0.000	0.000	0.000	0.000
213	A	268	LYS	1	0.877	0.915	46.949	0.032	0.032	0.000	0.000	0.000	0.000
214	A	269	ASP	-1	-0.858	-0.932	48.802	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	270	GLN	0	-0.040	-0.003	50.872	0.001	0.001	0.000	0.000	0.000	0.000
216	A	271	VAL	0	-0.018	-0.006	45.372	0.000	0.000	0.000	0.000	0.000	0.000
217	A	272	ALA	0	0.070	0.029	48.180	0.000	0.000	0.000	0.000	0.000	0.000
218	A	273	GLN	0	0.129	0.077	49.486	0.000	0.000	0.000	0.000	0.000	0.000
219	A	274	LEU	0	-0.076	-0.030	48.650	0.000	0.000	0.000	0.000	0.000	0.000
220	A	275	ASP	-1	-0.728	-0.833	45.102	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	276	ASP	-1	-0.906	-0.946	47.697	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	277	ILE	0	-0.006	-0.009	50.912	0.001	0.001	0.000	0.000	0.000	0.000
223	A	278	VAL	0	-0.035	0.000	45.356	0.000	0.000	0.000	0.000	0.000	0.000
224	A	279	ASP	-1	-0.862	-0.924	45.322	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	280	ILE	0	-0.019	0.008	47.949	0.001	0.001	0.000	0.000	0.000	0.000
226	A	281	SER	0	-0.033	-0.050	49.829	0.000	0.000	0.000	0.000	0.000	0.000
227	A	282	ASP	-1	-0.865	-0.938	44.697	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	283	GLU	-1	-0.807	-0.884	47.690	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	284	ILE	0	-0.017	0.001	49.898	0.001	0.001	0.000	0.000	0.000	0.000
230	A	285	SER	0	0.009	-0.014	47.621	0.000	0.000	0.000	0.000	0.000	0.000
231	A	286	PRO	0	0.007	-0.003	46.150	0.000	0.000	0.000	0.000	0.000	0.000
232	A	287	SER	0	-0.030	-0.018	48.658	0.001	0.001	0.000	0.000	0.000	0.000
233	A	288	VAL	0	-0.019	-0.016	52.073	0.001	0.001	0.000	0.000	0.000	0.000
234	A	289	ASP	-1	-0.901	-0.946	47.348	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	290	ASP	-1	-0.787	-0.880	50.387	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	291	LEU	0	-0.048	-0.016	51.730	0.001	0.001	0.000	0.000	0.000	0.000
237	A	292	ALA	0	0.059	0.029	52.381	0.001	0.001	0.000	0.000	0.000	0.000
238	A	293	LEU	0	-0.002	-0.007	47.957	0.001	0.001	0.000	0.000	0.000	0.000
239	A	294	SER	0	-0.108	-0.067	52.477	0.001	0.001	0.000	0.000	0.000	0.000
240	A	295	ILE	0	0.016	-0.007	55.688	0.001	0.001	0.000	0.000	0.000	0.000
241	A	296	TYR	0	-0.048	-0.046	52.516	0.000	0.000	0.000	0.000	0.000	0.000
242	A	297	PRO	0	-0.029	0.013	56.029	0.001	0.001	0.000	0.000	0.000	0.000
243	A	298	PRO	0	-0.053	-0.032	55.871	0.000	0.000	0.000	0.000	0.000	0.000
244	A	299	MET	0	0.008	0.048	58.350	0.000	0.000	0.000	0.000	0.000	0.000
245	A	300	SER	0	0.013	0.004	58.500	0.000	0.000	0.000	0.000	0.000	0.000
246	A	301	HIS	0	0.024	0.000	61.050	0.000	0.000	0.000	0.000	0.000	0.000
247	A	302	LEU	0	0.006	0.002	62.364	0.000	0.000	0.000	0.000	0.000	0.000
248	A	303	THR	0	-0.024	-0.029	56.545	0.000	0.000	0.000	0.000	0.000	0.000
249	A	304	VAL	0	0.085	0.057	59.037	0.000	0.000	0.000	0.000	0.000	0.000
250	A	305	ARG	1	0.812	0.922	60.491	0.000	0.000	0.000	0.000	0.000	0.000
251	A	306	ILE	0	-0.030	-0.022	57.891	0.000	0.000	0.000	0.000	0.000	0.000
252	A	307	ASN	0	0.014	-0.001	54.132	0.001	0.001	0.000	0.000	0.000	0.000
253	A	308	SER	0	0.030	0.001	57.687	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	309	ALA	0	-0.052	-0.029	60.275	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	310	LYS	1	0.768	0.866	53.414	0.001	0.001	0.000	0.000	0.000	0.000
256	A	311	LEU	0	0.049	0.032	55.229	0.000	0.000	0.000	0.000	0.000	0.000
257	A	312	VAL	0	-0.017	-0.012	57.457	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	313	SER	0	-0.016	-0.008	58.567	0.000	0.000	0.000	0.000	0.000	0.000
259	A	314	VAL	0	-0.023	-0.003	53.410	0.000	0.000	0.000	0.000	0.000	0.000
260	A	315	LEU	0	0.012	0.002	56.582	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	316	LYS	1	0.789	0.872	58.348	0.005	0.005	0.000	0.000	0.000	0.000
262	A	317	LYS	1	0.865	0.925	52.639	0.006	0.006	0.000	0.000	0.000	0.000
263	A	318	ALA	0	0.043	0.011	55.462	0.000	0.000	0.000	0.000	0.000	0.000
264	A	319	LEU	0	-0.035	-0.017	56.649	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	320	GLU	-1	-0.985	-0.988	59.913	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	321	ILE	0	0.022	0.004	54.434	0.000	0.000	0.000	0.000	0.000	0.000
267	A	322	THR	0	-0.042	-0.031	56.971	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	323	LYS	1	0.835	0.906	58.075	0.008	0.008	0.000	0.000	0.000	0.000
269	A	324	ALA	0	-0.012	0.020	59.352	0.000	0.000	0.000	0.000	0.000	0.000
270	A	325	SER	0	-0.044	-0.030	56.383	0.000	0.000	0.000	0.000	0.000	0.000
271	A	326	HIS	0	-0.036	-0.047	53.498	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	327	VAL	0	0.010	0.001	54.926	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	328	THR	0	0.010	0.034	58.199	0.000	0.000	0.000	0.000	0.000	0.000
274	A	329	PRO	0	-0.016	-0.025	61.834	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	330	GLN	0	-0.021	-0.012	63.225	0.000	0.000	0.000	0.000	0.000	0.000
276	A	331	PRO	0	-0.021	0.006	66.590	0.001	0.001	0.000	0.000	0.000	0.000
277	A	332	GLU	-1	-0.754	-0.901	67.055	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	333	ASP	-1	-0.947	-0.949	69.585	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	334	SER	0	-0.045	-0.031	66.824	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	335	TRP	0	0.007	-0.026	65.134	0.000	0.000	0.000	0.000	0.000	0.000
281	A	336	ILE	0	0.002	0.014	62.059	0.000	0.000	0.000	0.000	0.000	0.000
282	A	337	PRO	0	0.034	0.018	65.411	0.000	0.000	0.000	0.000	0.000	0.000
283	A	338	LEU	0	-0.006	0.006	68.420	0.000	0.000	0.000	0.000	0.000	0.000
284	A	339	LEU	0	-0.017	-0.010	62.026	0.000	0.000	0.000	0.000	0.000	0.000
285	A	340	ILE	0	0.036	0.012	64.523	0.000	0.000	0.000	0.000	0.000	0.000
286	A	341	ASN	0	-0.007	-0.005	66.355	0.001	0.001	0.000	0.000	0.000	0.000
287	A	342	ALA	0	-0.011	0.004	66.461	0.000	0.000	0.000	0.000	0.000	0.000
288	A	343	ILE	0	0.038	0.018	61.838	0.000	0.000	0.000	0.000	0.000	0.000
289	A	344	ASP	-1	-0.797	-0.889	65.369	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	345	HIS	0	-0.050	-0.014	68.164	0.001	0.001	0.000	0.000	0.000	0.000
291	A	346	CYS	0	-0.045	-0.018	65.373	0.000	0.000	0.000	0.000	0.000	0.000
292	A	347	MET	0	0.027	0.021	63.392	0.001	0.001	0.000	0.000	0.000	0.000
293	A	348	ASN	0	-0.019	-0.020	66.722	0.001	0.001	0.000	0.000	0.000	0.000
294	A	349	ARG	1	0.817	0.891	69.566	0.005	0.005	0.000	0.000	0.000	0.000
295	A	350	ILE	0	0.016	0.006	63.496	0.000	0.000	0.000	0.000	0.000	0.000
296	A	351	LYS	1	0.835	0.902	67.571	0.004	0.004	0.000	0.000	0.000	0.000
297	A	352	GLU	-1	-0.894	-0.940	69.415	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	353	LEU	0	-0.031	-0.013	69.119	0.000	0.000	0.000	0.000	0.000	0.000
299	A	354	THR	0	0.042	0.031	66.516	0.000	0.000	0.000	0.000	0.000	0.000
300	A	355	GLN	0	-0.015	-0.002	69.293	0.000	0.000	0.000	0.000	0.000	0.000
301	A	356	SER	0	0.084	0.044	70.709	0.000	0.000	0.000	0.000	0.000	0.000
302	A	357	GLU	-1	-0.890	-0.940	65.982	0.001	0.001	0.000	0.000	0.000	0.000
303	A	358	LEU	0	-0.075	-0.054	66.237	0.000	0.000	0.000	0.000	0.000	0.000
304	A	359	GLU	-1	-0.946	-0.962	70.192	0.001	0.001	0.000	0.000	0.000	0.000
305	A	360	LEU	0	-0.111	-0.045	72.706	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:LEU)