FMO DATABASE

FMODB ID: LZV19

Calculation Name: 5XAV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XAV

Chain ID: A

ChEMBL ID:

UniProt ID: E1APK1

Base Structure: X-ray

Registration Date: 2023-06-22

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	376
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6578694.76772
FMO2-HF: Nuclear repulsion	6432050.377803
FMO2-HF: Total energy	-146644.389917
FMO2-MP2: Total energy	-147072.072416

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:174:PRO)

Summations of interaction energy for fragment #1(A:174:PRO)

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.
-3.646	-0.368	0.285	-1.492	-2.072	0

Interaction energy analysis for fragmet #1(A:174:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.000

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	176	GLN	0	-0.027	-0.012	2.426	-3.109	-0.291	0.287	-1.266	-1.840	-0.001
4	A	177	ILE	0	0.049	0.024	5.941	0.405	0.405	0.000	0.000	0.000	0.000
5	A	178	GLY	0	0.057	0.029	9.489	0.023	0.023	0.000	0.000	0.000	0.000
6	A	179	LYS	1	0.795	0.893	7.551	0.114	0.114	0.000	0.000	0.000	0.000
7	A	180	ASN	0	-0.015	-0.016	4.138	-0.967	-0.587	-0.001	-0.220	-0.159	0.001
8	A	181	LEU	0	0.033	0.029	8.057	0.053	0.053	0.000	0.000	0.000	0.000
9	A	182	VAL	0	-0.020	-0.006	9.833	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	183	VAL	0	-0.007	-0.006	11.758	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	184	THR	0	-0.026	-0.029	14.347	0.036	0.036	0.000	0.000	0.000	0.000
12	A	185	PRO	0	0.003	-0.005	18.209	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	186	GLY	0	0.073	0.031	19.931	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	187	GLU	-1	-0.869	-0.929	21.013	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	188	VAL	0	-0.013	0.008	20.623	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	189	VAL	0	-0.016	-0.013	23.370	0.005	0.005	0.000	0.000	0.000	0.000
17	A	190	PHE	0	0.038	0.002	26.656	0.004	0.004	0.000	0.000	0.000	0.000
18	A	191	ARG	1	0.849	0.913	20.993	0.100	0.100	0.000	0.000	0.000	0.000
19	A	192	ASN	0	-0.011	0.007	26.665	0.000	0.000	0.000	0.000	0.000	0.000
20	A	193	GLU	-1	-0.733	-0.850	26.414	-0.075	-0.075	0.000	0.000	0.000	0.000
21	A	194	LEU	0	-0.029	-0.003	25.580	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	195	ILE	0	-0.012	-0.005	24.207	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	196	GLU	-1	-0.703	-0.791	19.629	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	197	LEU	0	-0.035	-0.007	23.572	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	198	ILE	0	-0.006	0.000	19.513	0.001	0.001	0.000	0.000	0.000	0.000
26	A	199	GLN	0	0.050	0.024	23.825	0.002	0.002	0.000	0.000	0.000	0.000
27	A	200	TYR	0	-0.024	-0.046	18.872	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	201	THR	0	-0.020	-0.024	23.548	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	202	PRO	0	0.007	0.016	25.461	0.004	0.004	0.000	0.000	0.000	0.000
30	A	203	THR	0	0.016	-0.007	24.569	0.004	0.004	0.000	0.000	0.000	0.000
31	A	204	THR	0	-0.012	-0.014	27.861	0.005	0.005	0.000	0.000	0.000	0.000
32	A	205	GLU	-1	-0.800	-0.899	31.661	0.025	0.025	0.000	0.000	0.000	0.000
33	A	206	LYS	1	0.846	0.929	34.506	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	207	VAL	0	0.004	0.014	32.216	0.002	0.002	0.000	0.000	0.000	0.000
35	A	208	HIS	0	0.019	0.005	34.297	0.000	0.000	0.000	0.000	0.000	0.000
36	A	209	GLU	-1	-0.852	-0.923	35.892	0.000	0.000	0.000	0.000	0.000	0.000
37	A	210	LYS	1	0.834	0.922	37.309	0.005	0.005	0.000	0.000	0.000	0.000
38	A	211	PRO	0	-0.019	-0.010	33.024	0.001	0.001	0.000	0.000	0.000	0.000
39	A	212	LEU	0	-0.005	0.011	29.471	0.000	0.000	0.000	0.000	0.000	0.000
40	A	213	LEU	0	-0.006	-0.001	28.124	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	214	PHE	0	0.024	-0.008	24.036	0.000	0.000	0.000	0.000	0.000	0.000
42	A	215	VAL	0	0.019	-0.004	26.416	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	216	PRO	0	0.035	0.007	21.487	0.003	0.003	0.000	0.000	0.000	0.000
44	A	217	PRO	0	-0.011	0.015	20.737	0.002	0.002	0.000	0.000	0.000	0.000
45	A	218	CYS	0	-0.062	-0.016	21.448	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	219	ILE	0	0.042	0.011	20.817	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	220	ASN	0	-0.055	-0.025	14.738	0.022	0.022	0.000	0.000	0.000	0.000
48	A	221	LYS	1	0.813	0.906	11.418	0.409	0.409	0.000	0.000	0.000	0.000
49	A	222	TYR	0	0.053	0.009	16.345	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	223	TYR	0	-0.029	-0.050	10.184	0.022	0.022	0.000	0.000	0.000	0.000
51	A	224	LEU	0	0.031	0.026	15.320	0.014	0.014	0.000	0.000	0.000	0.000
52	A	225	MET	0	-0.004	-0.006	16.683	0.020	0.020	0.000	0.000	0.000	0.000
53	A	226	ASP	-1	-0.813	-0.856	16.651	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	227	LEU	0	0.011	0.030	12.387	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	228	GLN	0	0.033	0.002	9.430	0.023	0.023	0.000	0.000	0.000	0.000
56	A	229	PRO	0	0.032	0.017	14.012	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	230	ASP	-1	-0.812	-0.881	16.510	0.117	0.117	0.000	0.000	0.000	0.000
58	A	231	ASN	0	0.058	0.012	14.906	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	232	SER	0	-0.020	-0.012	17.516	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	233	MET	0	0.032	0.027	18.984	0.007	0.007	0.000	0.000	0.000	0.000
61	A	234	VAL	0	-0.015	0.001	20.314	0.004	0.004	0.000	0.000	0.000	0.000
62	A	235	ARG	1	0.915	0.946	19.758	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	236	HIS	0	-0.030	-0.013	22.371	0.011	0.011	0.000	0.000	0.000	0.000
64	A	237	PHE	0	0.037	0.008	24.641	0.002	0.002	0.000	0.000	0.000	0.000
65	A	238	VAL	0	-0.014	-0.006	24.614	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	239	GLY	0	-0.035	-0.006	26.230	0.003	0.003	0.000	0.000	0.000	0.000
67	A	240	GLN	0	-0.100	-0.060	27.639	0.006	0.006	0.000	0.000	0.000	0.000
68	A	241	GLY	0	0.028	0.025	30.164	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	242	TYR	0	-0.049	-0.056	30.115	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	243	ARG	1	0.834	0.915	29.972	0.004	0.004	0.000	0.000	0.000	0.000
71	A	244	VAL	0	-0.013	-0.004	25.485	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	245	PHE	0	0.010	-0.008	26.660	0.000	0.000	0.000	0.000	0.000	0.000
73	A	246	LEU	0	-0.030	-0.007	20.766	0.001	0.001	0.000	0.000	0.000	0.000
74	A	247	VAL	0	0.014	0.017	24.330	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	248	SER	0	-0.019	-0.008	18.917	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	249	TRP	0	-0.013	-0.030	21.302	0.001	0.001	0.000	0.000	0.000	0.000
77	A	250	ARG	1	0.770	0.858	19.961	0.102	0.102	0.000	0.000	0.000	0.000
78	A	251	SER	0	0.032	0.018	18.103	0.007	0.007	0.000	0.000	0.000	0.000
79	A	252	ALA	0	-0.038	-0.017	20.242	0.005	0.005	0.000	0.000	0.000	0.000
80	A	253	VAL	0	0.070	0.012	21.407	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	254	PRO	0	0.017	-0.017	24.228	0.010	0.010	0.000	0.000	0.000	0.000
82	A	255	GLU	-1	-0.839	-0.888	26.560	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	256	MET	0	-0.026	0.024	24.531	0.003	0.003	0.000	0.000	0.000	0.000
84	A	257	LYS	1	0.834	0.921	28.908	0.075	0.075	0.000	0.000	0.000	0.000
85	A	258	ASN	0	0.012	-0.007	30.256	0.000	0.000	0.000	0.000	0.000	0.000
86	A	259	PHE	0	-0.001	0.006	28.375	0.004	0.004	0.000	0.000	0.000	0.000
87	A	260	THR	0	0.031	-0.006	32.115	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	261	TRP	0	0.039	-0.013	30.272	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	262	GLU	-1	-0.773	-0.884	33.360	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	263	THR	0	-0.035	-0.005	31.556	0.001	0.001	0.000	0.000	0.000	0.000
91	A	264	TYR	0	0.069	0.014	25.264	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	265	ILE	0	0.008	0.023	30.842	0.000	0.000	0.000	0.000	0.000	0.000
93	A	266	GLU	-1	-0.794	-0.911	33.925	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	267	LYS	1	0.807	0.873	31.323	0.062	0.062	0.000	0.000	0.000	0.000
95	A	268	GLY	0	0.038	0.025	29.327	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	269	VAL	0	-0.018	-0.009	30.141	0.002	0.002	0.000	0.000	0.000	0.000
97	A	270	PHE	0	0.009	0.000	31.911	0.003	0.003	0.000	0.000	0.000	0.000
98	A	271	ALA	0	0.002	0.008	31.863	0.002	0.002	0.000	0.000	0.000	0.000
99	A	272	ALA	0	-0.007	-0.001	29.377	0.001	0.001	0.000	0.000	0.000	0.000
100	A	273	ALA	0	0.038	0.013	31.172	0.003	0.003	0.000	0.000	0.000	0.000
101	A	274	GLU	-1	-0.798	-0.876	34.331	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	275	ALA	0	-0.004	0.003	31.752	0.003	0.003	0.000	0.000	0.000	0.000
103	A	276	VAL	0	0.017	0.004	31.153	0.003	0.003	0.000	0.000	0.000	0.000
104	A	277	GLN	0	-0.017	0.001	33.530	0.002	0.002	0.000	0.000	0.000	0.000
105	A	278	LYS	1	0.828	0.925	36.248	0.032	0.032	0.000	0.000	0.000	0.000
106	A	279	ILE	0	-0.035	-0.010	30.557	0.002	0.002	0.000	0.000	0.000	0.000
107	A	280	THR	0	-0.069	-0.056	33.871	0.004	0.004	0.000	0.000	0.000	0.000
108	A	281	LYS	1	0.827	0.909	36.272	0.020	0.020	0.000	0.000	0.000	0.000
109	A	282	GLN	0	-0.013	0.005	38.276	0.002	0.002	0.000	0.000	0.000	0.000
110	A	283	PRO	0	0.023	0.009	39.972	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	284	THR	0	-0.022	-0.022	39.791	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	285	MET	0	-0.066	-0.015	34.458	0.000	0.000	0.000	0.000	0.000	0.000
113	A	286	ASN	0	0.011	0.012	34.982	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	287	ALA	0	0.008	0.001	32.026	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	288	LEU	0	-0.023	-0.014	26.698	0.003	0.003	0.000	0.000	0.000	0.000
116	A	289	GLY	0	0.023	0.016	28.238	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	290	PHE	0	0.004	-0.012	20.734	0.003	0.003	0.000	0.000	0.000	0.000
118	A	291	CYS	0	0.002	0.000	24.245	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	292	VAL	0	0.053	0.019	24.785	0.004	0.004	0.000	0.000	0.000	0.000
120	A	293	GLY	0	0.029	0.020	26.200	0.002	0.002	0.000	0.000	0.000	0.000
121	A	294	GLY	0	0.004	0.006	27.465	0.004	0.004	0.000	0.000	0.000	0.000
122	A	295	VAL	0	0.030	0.032	30.341	0.003	0.003	0.000	0.000	0.000	0.000
123	A	296	ILE	0	-0.031	-0.011	27.771	0.002	0.002	0.000	0.000	0.000	0.000
124	A	297	LEU	0	0.011	0.015	31.282	0.003	0.003	0.000	0.000	0.000	0.000
125	A	298	THR	0	0.022	0.000	32.985	0.004	0.004	0.000	0.000	0.000	0.000
126	A	299	THR	0	-0.008	-0.005	34.750	0.001	0.001	0.000	0.000	0.000	0.000
127	A	300	ALA	0	-0.014	-0.016	34.478	0.001	0.001	0.000	0.000	0.000	0.000
128	A	301	LEU	0	0.022	0.002	36.328	0.002	0.002	0.000	0.000	0.000	0.000
129	A	302	CYS	0	-0.037	-0.003	38.835	0.002	0.002	0.000	0.000	0.000	0.000
130	A	303	VAL	0	-0.013	-0.014	39.288	0.001	0.001	0.000	0.000	0.000	0.000
131	A	304	ALA	0	-0.006	-0.011	39.541	0.001	0.001	0.000	0.000	0.000	0.000
132	A	305	GLN	0	-0.059	-0.026	41.566	0.000	0.000	0.000	0.000	0.000	0.000
133	A	306	ALA	0	0.028	0.014	44.490	0.001	0.001	0.000	0.000	0.000	0.000
134	A	307	LYS	1	0.790	0.910	41.153	0.033	0.033	0.000	0.000	0.000	0.000
135	A	308	GLY	0	0.013	0.015	46.113	0.000	0.000	0.000	0.000	0.000	0.000
136	A	309	LEU	0	-0.047	-0.016	41.245	0.001	0.001	0.000	0.000	0.000	0.000
137	A	310	LYS	1	0.849	0.915	41.961	0.013	0.013	0.000	0.000	0.000	0.000
138	A	311	TYR	0	-0.047	-0.058	37.589	0.001	0.001	0.000	0.000	0.000	0.000
139	A	312	PHE	0	-0.004	-0.011	33.969	0.000	0.000	0.000	0.000	0.000	0.000
140	A	313	ASP	-1	-0.759	-0.845	38.883	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	314	SER	0	-0.018	-0.009	37.709	0.001	0.001	0.000	0.000	0.000	0.000
142	A	315	ALA	0	0.001	0.002	35.206	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	316	THR	0	0.022	0.017	31.671	0.003	0.003	0.000	0.000	0.000	0.000
144	A	317	PHE	0	0.008	0.005	31.675	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	318	MET	0	0.022	0.028	24.364	0.003	0.003	0.000	0.000	0.000	0.000
146	A	319	THR	0	-0.022	-0.030	26.448	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	320	SER	0	-0.023	-0.014	28.113	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	321	LEU	0	0.005	0.020	30.455	0.004	0.004	0.000	0.000	0.000	0.000
149	A	322	ILE	0	0.020	0.005	33.490	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	323	ASP	-1	-0.737	-0.839	36.712	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	324	HIS	0	-0.062	-0.053	33.746	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	325	ALA	0	0.002	0.001	37.100	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	326	GLU	-1	-0.903	-0.937	37.644	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	327	PRO	0	-0.044	-0.007	33.159	0.000	0.000	0.000	0.000	0.000	0.000
155	A	328	GLY	0	0.069	0.037	31.796	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	329	GLU	-1	-0.834	-0.911	27.531	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	330	ILE	0	-0.028	-0.008	28.501	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	331	SER	0	-0.006	-0.017	30.632	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	332	PHE	0	-0.030	-0.005	33.234	0.001	0.001	0.000	0.000	0.000	0.000
160	A	333	PHE	0	-0.060	-0.033	29.851	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	334	ILE	0	-0.013	0.002	31.094	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	335	ASP	-1	-0.833	-0.916	32.686	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	336	GLU	-1	-0.787	-0.895	34.643	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	337	ALA	0	0.002	0.011	37.573	0.001	0.001	0.000	0.000	0.000	0.000
165	A	338	LEU	0	-0.052	-0.025	30.569	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	339	VAL	0	-0.025	-0.014	33.921	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	340	ALA	0	0.080	0.039	35.764	0.000	0.000	0.000	0.000	0.000	0.000
168	A	341	SER	0	-0.039	-0.019	36.687	0.000	0.000	0.000	0.000	0.000	0.000
169	A	342	ARG	1	0.770	0.854	28.820	0.079	0.079	0.000	0.000	0.000	0.000
170	A	343	GLU	-1	-0.758	-0.877	36.144	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	344	ALA	0	-0.021	-0.003	38.939	0.001	0.001	0.000	0.000	0.000	0.000
172	A	345	LYS	1	0.837	0.907	35.432	0.061	0.061	0.000	0.000	0.000	0.000
173	A	346	MET	0	0.028	0.042	36.345	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	347	ALA	0	0.006	0.000	36.889	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	348	ALA	0	0.004	0.012	36.894	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	349	GLY	0	-0.003	0.009	33.768	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	350	GLY	0	-0.017	-0.026	30.716	0.001	0.001	0.000	0.000	0.000	0.000
178	A	351	ILE	0	-0.034	-0.014	23.986	0.001	0.001	0.000	0.000	0.000	0.000
179	A	352	ILE	0	-0.024	0.003	24.985	0.002	0.002	0.000	0.000	0.000	0.000
180	A	353	SER	0	0.030	0.014	20.951	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	354	GLY	0	0.111	0.035	18.554	0.009	0.009	0.000	0.000	0.000	0.000
182	A	355	LYS	1	0.902	0.949	18.892	0.165	0.165	0.000	0.000	0.000	0.000
183	A	356	GLU	-1	-0.794	-0.850	20.014	-0.083	-0.083	0.000	0.000	0.000	0.000
184	A	357	ILE	0	0.040	0.023	21.470	0.007	0.007	0.000	0.000	0.000	0.000
185	A	358	GLY	0	0.034	0.013	19.758	0.007	0.007	0.000	0.000	0.000	0.000
186	A	359	ARG	1	0.865	0.923	20.600	0.107	0.107	0.000	0.000	0.000	0.000
187	A	360	THR	0	-0.003	0.002	23.747	0.006	0.006	0.000	0.000	0.000	0.000
188	A	361	PHE	0	0.023	0.005	23.489	0.006	0.006	0.000	0.000	0.000	0.000
189	A	362	ALA	0	-0.021	0.011	19.298	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	363	SER	0	0.012	-0.009	19.879	0.011	0.011	0.000	0.000	0.000	0.000
191	A	364	LEU	0	-0.008	0.005	15.313	0.009	0.009	0.000	0.000	0.000	0.000
192	A	365	ARG	1	0.843	0.906	19.452	0.041	0.041	0.000	0.000	0.000	0.000
193	A	366	ALA	0	0.040	0.009	19.634	0.003	0.003	0.000	0.000	0.000	0.000
194	A	367	ASN	0	0.000	-0.007	20.152	0.004	0.004	0.000	0.000	0.000	0.000
195	A	368	ASP	-1	-0.795	-0.889	19.409	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	369	LEU	0	-0.067	-0.016	14.305	0.004	0.004	0.000	0.000	0.000	0.000
197	A	370	VAL	0	-0.005	-0.009	16.723	0.005	0.005	0.000	0.000	0.000	0.000
198	A	371	TRP	0	0.006	0.007	13.731	0.005	0.005	0.000	0.000	0.000	0.000
199	A	385	ALA	0	-0.044	-0.024	8.464	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	386	PRO	0	0.035	0.027	10.381	0.041	0.041	0.000	0.000	0.000	0.000
201	A	387	PHE	0	0.025	-0.006	7.061	-0.042	-0.042	0.000	0.000	0.000	0.000
202	A	388	ASP	-1	-0.823	-0.918	8.394	-0.091	-0.091	0.000	0.000	0.000	0.000
203	A	389	LEU	0	0.013	0.005	9.293	-0.075	-0.075	0.000	0.000	0.000	0.000
204	A	390	LEU	0	-0.009	-0.006	10.267	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	391	TYR	0	-0.034	-0.012	4.670	-0.265	-0.185	-0.001	-0.006	-0.073	0.000
206	A	392	TRP	0	-0.011	-0.019	8.671	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	393	ASN	0	0.007	0.003	11.594	0.021	0.021	0.000	0.000	0.000	0.000
208	A	394	ASN	0	-0.041	-0.019	9.529	0.054	0.054	0.000	0.000	0.000	0.000
209	A	395	ASP	-1	-0.842	-0.869	9.492	-0.521	-0.521	0.000	0.000	0.000	0.000
210	A	396	ALA	0	-0.007	-0.014	11.361	0.032	0.032	0.000	0.000	0.000	0.000
211	A	397	VAL	0	-0.021	-0.016	14.993	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	398	ASP	-1	-0.782	-0.887	17.812	-0.178	-0.178	0.000	0.000	0.000	0.000
213	A	399	LEU	0	0.039	0.008	21.231	0.004	0.004	0.000	0.000	0.000	0.000
214	A	400	PRO	0	0.004	0.000	24.834	0.000	0.000	0.000	0.000	0.000	0.000
215	A	401	LEU	0	-0.017	0.003	28.222	0.003	0.003	0.000	0.000	0.000	0.000
216	A	402	PRO	0	0.016	-0.001	30.573	0.003	0.003	0.000	0.000	0.000	0.000
217	A	403	MET	0	-0.034	0.000	27.947	0.002	0.002	0.000	0.000	0.000	0.000
218	A	404	HIS	0	0.021	0.002	26.827	0.003	0.003	0.000	0.000	0.000	0.000
219	A	405	THR	0	-0.016	-0.027	29.870	0.003	0.003	0.000	0.000	0.000	0.000
220	A	406	PHE	0	0.000	0.003	33.262	0.004	0.004	0.000	0.000	0.000	0.000
221	A	407	MET	0	-0.002	0.009	27.224	0.003	0.003	0.000	0.000	0.000	0.000
222	A	408	LEU	0	-0.035	-0.021	30.158	0.003	0.003	0.000	0.000	0.000	0.000
223	A	409	ARG	1	0.768	0.852	33.481	0.045	0.045	0.000	0.000	0.000	0.000
224	A	410	GLN	0	0.048	0.012	36.722	0.004	0.004	0.000	0.000	0.000	0.000
225	A	411	PHE	0	-0.046	-0.019	33.364	0.003	0.003	0.000	0.000	0.000	0.000
226	A	412	TYR	0	0.012	-0.019	29.680	0.001	0.001	0.000	0.000	0.000	0.000
227	A	413	ILE	0	-0.016	0.022	35.359	0.001	0.001	0.000	0.000	0.000	0.000
228	A	414	ASN	0	-0.021	-0.031	38.634	0.002	0.002	0.000	0.000	0.000	0.000
229	A	415	ASN	0	0.008	0.016	39.242	0.001	0.001	0.000	0.000	0.000	0.000
230	A	416	ALA	0	0.042	0.013	40.275	0.002	0.002	0.000	0.000	0.000	0.000
231	A	417	LEU	0	-0.040	-0.017	36.429	0.001	0.001	0.000	0.000	0.000	0.000
232	A	418	ILE	0	-0.046	-0.010	41.004	0.002	0.002	0.000	0.000	0.000	0.000
233	A	419	THR	0	-0.043	-0.019	43.693	0.002	0.002	0.000	0.000	0.000	0.000
234	A	420	PRO	0	-0.025	-0.014	45.993	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	421	GLY	0	-0.005	0.001	46.425	0.001	0.001	0.000	0.000	0.000	0.000
236	A	422	ALA	0	-0.036	-0.006	44.734	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	423	ILE	0	-0.019	-0.004	39.413	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	424	THR	0	-0.005	-0.007	43.016	0.002	0.002	0.000	0.000	0.000	0.000
239	A	425	LEU	0	-0.026	-0.011	37.273	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	426	CYS	0	-0.067	-0.028	38.302	0.001	0.001	0.000	0.000	0.000	0.000
241	A	427	GLY	0	0.018	0.008	41.262	0.001	0.001	0.000	0.000	0.000	0.000
242	A	428	VAL	0	-0.018	-0.004	43.232	0.002	0.002	0.000	0.000	0.000	0.000
243	A	429	PRO	0	-0.005	-0.004	43.822	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	430	ILE	0	-0.021	-0.009	40.454	0.001	0.001	0.000	0.000	0.000	0.000
245	A	431	ASP	-1	-0.718	-0.831	43.628	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	432	ILE	0	0.027	0.009	39.784	0.000	0.000	0.000	0.000	0.000	0.000
247	A	433	SER	0	-0.061	-0.049	43.330	0.001	0.001	0.000	0.000	0.000	0.000
248	A	434	LYS	1	0.826	0.888	45.722	0.019	0.019	0.000	0.000	0.000	0.000
249	A	435	ILE	0	-0.031	-0.007	39.444	0.000	0.000	0.000	0.000	0.000	0.000
250	A	436	ASP	-1	-0.826	-0.906	43.548	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	437	ILE	0	-0.063	-0.024	38.912	0.001	0.001	0.000	0.000	0.000	0.000
252	A	438	PRO	0	-0.015	-0.011	41.233	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	439	VAL	0	-0.012	-0.005	37.502	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	440	TYR	0	-0.024	-0.025	33.189	0.002	0.002	0.000	0.000	0.000	0.000
255	A	441	MET	0	-0.023	-0.008	34.307	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	442	PHE	0	0.001	-0.002	27.786	0.003	0.003	0.000	0.000	0.000	0.000
257	A	443	ALA	0	0.031	0.019	30.579	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	444	ALA	0	0.019	0.009	28.007	0.004	0.004	0.000	0.000	0.000	0.000
259	A	445	ARG	1	0.882	0.910	29.993	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	446	GLU	-1	-0.823	-0.891	29.074	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	447	ASP	-1	-0.809	-0.885	27.584	-0.038	-0.038	0.000	0.000	0.000	0.000
262	A	448	HIS	0	-0.034	-0.040	27.381	0.000	0.000	0.000	0.000	0.000	0.000
263	A	449	ILE	0	-0.080	-0.022	24.201	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	450	VAL	0	-0.051	-0.036	27.650	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	451	LEU	0	0.035	0.031	30.043	0.003	0.003	0.000	0.000	0.000	0.000
266	A	452	TRP	0	0.047	0.008	33.085	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	453	SER	0	0.046	0.026	34.422	0.000	0.000	0.000	0.000	0.000	0.000
268	A	454	SER	0	0.013	-0.015	35.209	0.001	0.001	0.000	0.000	0.000	0.000
269	A	455	ALA	0	-0.020	-0.013	33.524	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	456	TYR	0	-0.008	-0.028	35.627	0.000	0.000	0.000	0.000	0.000	0.000
271	A	457	SER	0	-0.011	-0.016	38.796	0.001	0.001	0.000	0.000	0.000	0.000
272	A	458	GLY	0	-0.003	-0.007	38.902	0.000	0.000	0.000	0.000	0.000	0.000
273	A	459	LEU	0	0.006	-0.004	39.104	0.000	0.000	0.000	0.000	0.000	0.000
274	A	460	LYS	1	0.807	0.908	41.839	0.019	0.019	0.000	0.000	0.000	0.000
275	A	461	TYR	0	0.013	-0.014	42.026	0.001	0.001	0.000	0.000	0.000	0.000
276	A	462	LEU	0	0.012	0.025	39.180	0.000	0.000	0.000	0.000	0.000	0.000
277	A	463	SER	0	-0.028	-0.012	43.830	0.001	0.001	0.000	0.000	0.000	0.000
278	A	464	GLY	0	0.033	0.025	46.962	0.001	0.001	0.000	0.000	0.000	0.000
279	A	465	THR	0	-0.047	-0.025	42.430	0.001	0.001	0.000	0.000	0.000	0.000
280	A	466	PRO	0	-0.035	-0.008	45.098	0.001	0.001	0.000	0.000	0.000	0.000
281	A	467	SER	0	-0.028	-0.027	44.418	0.001	0.001	0.000	0.000	0.000	0.000
282	A	468	ARG	1	0.899	0.943	41.491	0.010	0.010	0.000	0.000	0.000	0.000
283	A	469	ARG	1	0.764	0.850	38.217	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	470	PHE	0	0.030	0.010	35.933	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	471	VAL	0	-0.017	-0.007	33.603	0.003	0.003	0.000	0.000	0.000	0.000
286	A	472	LEU	0	-0.009	0.015	33.237	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	473	GLY	0	0.042	0.011	30.099	0.004	0.004	0.000	0.000	0.000	0.000
288	A	474	ALA	0	-0.002	0.002	30.064	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	475	SER	0	-0.018	-0.025	24.950	0.000	0.000	0.000	0.000	0.000	0.000
290	A	476	GLY	0	0.058	0.031	25.378	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	477	HIS	1	0.832	0.902	22.171	0.052	0.052	0.000	0.000	0.000	0.000
292	A	478	ILE	0	0.002	0.007	18.015	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	479	ALA	0	-0.038	-0.027	21.665	0.007	0.007	0.000	0.000	0.000	0.000
294	A	480	GLY	0	0.033	0.023	22.526	0.009	0.009	0.000	0.000	0.000	0.000
295	A	481	SER	0	-0.012	-0.024	23.540	0.004	0.004	0.000	0.000	0.000	0.000
296	A	482	ILE	0	-0.032	-0.024	18.503	0.002	0.002	0.000	0.000	0.000	0.000
297	A	483	ASN	0	-0.014	0.001	21.034	0.012	0.012	0.000	0.000	0.000	0.000
298	A	484	PRO	0	0.022	0.030	20.552	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	485	VAL	0	0.050	0.008	23.697	0.005	0.005	0.000	0.000	0.000	0.000
300	A	486	THR	0	-0.069	-0.039	21.254	0.000	0.000	0.000	0.000	0.000	0.000
301	A	487	LYS	1	0.762	0.845	20.458	-0.109	-0.109	0.000	0.000	0.000	0.000
302	A	488	ASP	-1	-0.756	-0.844	24.726	0.036	0.036	0.000	0.000	0.000	0.000
303	A	489	LYS	1	0.963	0.999	21.919	-0.087	-0.087	0.000	0.000	0.000	0.000
304	A	490	ARG	1	0.897	0.957	22.114	-0.031	-0.031	0.000	0.000	0.000	0.000
305	A	491	ASN	0	0.008	0.006	29.203	0.003	0.003	0.000	0.000	0.000	0.000
306	A	492	TYR	0	-0.016	0.005	31.361	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	493	TRP	0	0.022	0.018	33.552	0.002	0.002	0.000	0.000	0.000	0.000
308	A	494	THR	0	0.008	-0.009	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	495	ASN	0	0.038	0.007	39.680	0.002	0.002	0.000	0.000	0.000	0.000
310	A	496	GLU	-1	-0.851	-0.900	42.695	0.002	0.002	0.000	0.000	0.000	0.000
311	A	497	GLN	0	-0.023	0.003	44.956	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	498	LEU	0	-0.020	-0.019	42.555	0.000	0.000	0.000	0.000	0.000	0.000
313	A	499	PRO	0	0.003	0.032	45.727	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	500	VAL	0	0.014	0.000	46.123	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	501	ASN	0	0.011	0.016	45.727	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	502	PRO	0	0.021	0.005	40.730	0.001	0.001	0.000	0.000	0.000	0.000
317	A	503	GLU	-1	-0.889	-0.954	41.597	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	504	GLU	-1	-0.882	-0.950	43.695	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	505	TRP	0	-0.105	-0.043	38.046	0.001	0.001	0.000	0.000	0.000	0.000
320	A	506	LEU	0	-0.024	-0.015	38.924	0.001	0.001	0.000	0.000	0.000	0.000
321	A	507	GLU	-1	-0.937	-0.973	42.229	0.001	0.001	0.000	0.000	0.000	0.000
322	A	508	GLY	0	-0.030	-0.001	45.468	0.001	0.001	0.000	0.000	0.000	0.000
323	A	509	ALA	0	-0.081	-0.029	40.772	0.000	0.000	0.000	0.000	0.000	0.000
324	A	510	GLN	0	-0.006	0.000	41.231	0.000	0.000	0.000	0.000	0.000	0.000
325	A	511	SER	0	-0.019	-0.015	37.270	0.000	0.000	0.000	0.000	0.000	0.000
326	A	512	HIS	0	0.016	0.001	35.917	0.003	0.003	0.000	0.000	0.000	0.000
327	A	513	PRO	0	0.013	-0.002	33.837	0.000	0.000	0.000	0.000	0.000	0.000
328	A	514	GLY	0	0.018	0.021	29.821	0.000	0.000	0.000	0.000	0.000	0.000
329	A	515	SER	0	-0.074	-0.063	26.668	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	516	TRP	0	0.070	0.020	26.849	0.001	0.001	0.000	0.000	0.000	0.000
331	A	517	TRP	0	-0.032	-0.012	21.808	0.002	0.002	0.000	0.000	0.000	0.000
332	A	518	LYS	1	0.790	0.868	29.709	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	519	ASP	-1	-0.744	-0.823	32.576	0.004	0.004	0.000	0.000	0.000	0.000
334	A	520	TRP	0	0.001	-0.008	28.585	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	521	ASP	-1	-0.794	-0.889	32.031	0.014	0.014	0.000	0.000	0.000	0.000
336	A	522	ALA	0	-0.023	-0.001	33.878	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	523	TRP	0	0.009	0.008	36.412	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	524	LEU	0	-0.009	0.009	32.697	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	525	ALA	0	0.040	0.037	36.623	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	526	PRO	0	-0.001	-0.004	37.858	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	527	GLN	0	0.000	-0.002	39.346	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	528	SER	0	-0.032	-0.039	36.814	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	529	GLY	0	-0.016	0.004	38.851	0.000	0.000	0.000	0.000	0.000	0.000
344	A	530	LYS	1	0.875	0.940	41.230	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	531	GLN	0	0.039	0.018	37.925	0.000	0.000	0.000	0.000	0.000	0.000
346	A	532	VAL	0	-0.044	-0.015	37.755	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	533	PRO	0	0.014	-0.009	37.927	0.002	0.002	0.000	0.000	0.000	0.000
348	A	534	ALA	0	0.006	0.016	32.531	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	535	PRO	0	-0.041	-0.011	31.631	0.000	0.000	0.000	0.000	0.000	0.000
350	A	536	LYS	1	0.844	0.899	31.659	-0.023	-0.023	0.000	0.000	0.000	0.000
351	A	537	MET	0	-0.024	-0.014	30.379	0.001	0.001	0.000	0.000	0.000	0.000
352	A	538	LEU	0	-0.011	0.003	24.917	0.000	0.000	0.000	0.000	0.000	0.000
353	A	539	GLY	0	0.063	0.028	28.995	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	540	SER	0	-0.022	-0.028	30.632	0.004	0.004	0.000	0.000	0.000	0.000
355	A	541	LYS	1	0.946	0.955	33.560	0.013	0.013	0.000	0.000	0.000	0.000
356	A	542	GLU	-1	-0.886	-0.946	36.060	-0.023	-0.023	0.000	0.000	0.000	0.000
357	A	543	PHE	0	-0.034	-0.011	31.482	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	544	PRO	0	0.018	0.025	30.202	0.002	0.002	0.000	0.000	0.000	0.000
359	A	545	PRO	0	-0.001	-0.012	25.726	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	546	LEU	0	-0.032	-0.004	24.503	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	547	GLN	0	-0.029	-0.005	17.265	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	548	PRO	0	0.029	0.026	17.379	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	549	ALA	0	-0.019	0.007	18.178	-0.024	-0.024	0.000	0.000	0.000	0.000
364	A	550	PRO	0	-0.039	-0.014	13.623	0.009	0.009	0.000	0.000	0.000	0.000
365	A	551	GLY	0	0.019	-0.004	16.763	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	552	SER	0	-0.093	-0.094	15.821	-0.025	-0.025	0.000	0.000	0.000	0.000
367	A	553	TYR	0	-0.052	-0.061	16.017	-0.032	-0.032	0.000	0.000	0.000	0.000
368	A	554	VAL	0	0.013	0.012	13.508	-0.018	-0.018	0.000	0.000	0.000	0.000
369	A	555	LEU	0	-0.027	-0.010	10.727	-0.060	-0.060	0.000	0.000	0.000	0.000
370	A	556	ALA	0	-0.021	0.010	12.192	-0.044	-0.044	0.000	0.000	0.000	0.000
371	A	557	LYS	1	0.933	0.957	8.130	0.622	0.622	0.000	0.000	0.000	0.000
372	A	558	ALA	0	0.026	0.021	13.866	0.028	0.028	0.000	0.000	0.000	0.000
373	A	559	MET	0	-0.035	-0.013	16.439	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	560	PRO	0	-0.022	-0.013	18.375	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	561	PRO	0	-0.027	-0.017	18.602	0.013	0.013	0.000	0.000	0.000	0.000
376	A	562	VAL	0	0.009	0.023	21.767	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:174:PRO)