FMO DATABASE

FMODB ID: 39M6L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6568664.781934
FMO2-HF: Nuclear repulsion	6422021.080758
FMO2-HF: Total energy	-146643.701175
FMO2-MP2: Total energy	-147071.472742

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.
-3.127	-0.083	0.041	-1.288	-1.798	0.002

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 : -0.006 / q_NPA : -0.007

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	-0.028	-0.011	2.904	-2.589	0.072	0.043	-1.115	-1.590	0.002
4	A	177	ILE	0	0.042	0.016	5.772	0.353	0.353	0.000	0.000	0.000	0.000
5	A	178	GLY	0	0.042	0.011	9.212	0.025	0.025	0.000	0.000	0.000	0.000
6	A	179	LYS	1	0.846	0.924	7.477	0.091	0.091	0.000	0.000	0.000	0.000
7	A	180	ASN	0	-0.010	-0.008	4.280	-0.843	-0.549	-0.001	-0.165	-0.128	0.000
8	A	181	LEU	0	0.013	0.005	8.252	0.007	0.007	0.000	0.000	0.000	0.000
9	A	182	VAL	0	-0.044	-0.004	10.077	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	183	VAL	0	-0.017	-0.016	12.071	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	184	THR	0	-0.018	-0.012	14.684	0.028	0.028	0.000	0.000	0.000	0.000
12	A	185	PRO	0	0.004	0.001	18.449	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	186	GLY	0	0.094	0.047	19.869	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	187	GLU	-1	-0.913	-0.953	21.135	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	188	VAL	0	-0.043	-0.009	20.778	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	189	VAL	0	0.005	0.000	23.537	0.004	0.004	0.000	0.000	0.000	0.000
17	A	190	PHE	0	0.037	0.002	26.577	0.003	0.003	0.000	0.000	0.000	0.000
18	A	191	ARG	1	0.848	0.917	21.426	0.075	0.075	0.000	0.000	0.000	0.000
19	A	192	ASN	0	-0.014	0.014	26.966	0.000	0.000	0.000	0.000	0.000	0.000
20	A	193	GLU	-1	-0.757	-0.869	26.856	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	194	LEU	0	-0.031	-0.013	26.027	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	195	ILE	0	-0.003	0.002	24.561	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	196	GLU	-1	-0.736	-0.812	19.835	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	197	LEU	0	-0.029	-0.008	23.858	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	198	ILE	0	-0.014	-0.003	19.565	0.003	0.003	0.000	0.000	0.000	0.000
26	A	199	GLN	0	0.064	0.033	23.816	0.001	0.001	0.000	0.000	0.000	0.000
27	A	200	TYR	0	-0.015	-0.027	19.405	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	201	THR	0	-0.008	-0.015	23.548	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	202	PRO	0	-0.002	0.008	25.566	0.003	0.003	0.000	0.000	0.000	0.000
30	A	203	THR	0	0.019	-0.004	24.502	0.004	0.004	0.000	0.000	0.000	0.000
31	A	204	THR	0	-0.035	-0.019	27.791	0.004	0.004	0.000	0.000	0.000	0.000
32	A	205	GLU	-1	-0.897	-0.952	31.518	0.031	0.031	0.000	0.000	0.000	0.000
33	A	206	LYS	1	0.840	0.916	34.576	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	207	VAL	0	0.000	0.016	32.424	0.002	0.002	0.000	0.000	0.000	0.000
35	A	208	HIS	0	0.005	0.005	34.294	0.000	0.000	0.000	0.000	0.000	0.000
36	A	209	GLU	-1	-0.881	-0.957	36.032	0.002	0.002	0.000	0.000	0.000	0.000
37	A	210	LYS	1	0.846	0.924	37.673	0.003	0.003	0.000	0.000	0.000	0.000
38	A	211	PRO	0	-0.020	-0.002	33.177	0.001	0.001	0.000	0.000	0.000	0.000
39	A	212	LEU	0	-0.012	0.008	29.492	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	213	LEU	0	0.002	0.001	28.599	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	214	PHE	0	0.024	-0.014	23.849	0.000	0.000	0.000	0.000	0.000	0.000
42	A	215	VAL	0	0.014	0.000	26.361	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	216	PRO	0	0.026	0.001	21.744	0.002	0.002	0.000	0.000	0.000	0.000
44	A	217	PRO	0	-0.013	0.017	21.143	0.002	0.002	0.000	0.000	0.000	0.000
45	A	218	CYS	0	-0.054	-0.024	21.858	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	219	ILE	0	0.043	0.031	20.867	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	220	ASN	0	-0.038	-0.021	15.065	0.018	0.018	0.000	0.000	0.000	0.000
48	A	221	LYS	1	0.813	0.907	11.850	0.333	0.333	0.000	0.000	0.000	0.000
49	A	222	TYR	0	0.089	0.024	16.477	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	223	TYR	0	-0.039	-0.053	10.269	0.015	0.015	0.000	0.000	0.000	0.000
51	A	224	LEU	0	0.025	0.028	15.306	0.009	0.009	0.000	0.000	0.000	0.000
52	A	225	MET	0	-0.022	-0.019	16.660	0.017	0.017	0.000	0.000	0.000	0.000
53	A	226	ASP	-1	-0.847	-0.894	16.803	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	227	LEU	0	0.044	0.032	12.278	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	228	GLN	0	-0.006	-0.013	9.161	0.037	0.037	0.000	0.000	0.000	0.000
56	A	229	PRO	0	0.069	0.024	13.665	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	230	ASP	-1	-0.817	-0.894	16.349	0.105	0.105	0.000	0.000	0.000	0.000
58	A	231	ASN	0	0.045	0.014	14.454	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	232	SER	0	-0.029	-0.007	17.305	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	233	MET	0	0.042	0.024	18.778	0.005	0.005	0.000	0.000	0.000	0.000
61	A	234	VAL	0	-0.015	-0.009	20.034	0.005	0.005	0.000	0.000	0.000	0.000
62	A	235	ARG	1	0.921	0.956	19.449	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	236	HIS	0	-0.032	-0.021	22.101	0.010	0.010	0.000	0.000	0.000	0.000
64	A	237	PHE	0	0.043	0.015	24.560	0.001	0.001	0.000	0.000	0.000	0.000
65	A	238	VAL	0	-0.003	0.000	24.667	0.000	0.000	0.000	0.000	0.000	0.000
66	A	239	GLY	0	-0.044	-0.017	26.132	0.002	0.002	0.000	0.000	0.000	0.000
67	A	240	GLN	0	-0.081	-0.042	27.546	0.006	0.006	0.000	0.000	0.000	0.000
68	A	241	GLY	0	-0.007	0.006	30.226	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	242	TYR	0	-0.060	-0.052	30.006	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	243	ARG	1	0.887	0.929	29.832	0.000	0.000	0.000	0.000	0.000	0.000
71	A	244	VAL	0	0.006	0.010	25.532	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	245	PHE	0	0.004	-0.007	26.930	0.001	0.001	0.000	0.000	0.000	0.000
73	A	246	LEU	0	-0.009	0.004	20.903	0.001	0.001	0.000	0.000	0.000	0.000
74	A	247	VAL	0	0.014	0.013	24.417	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	248	SER	0	-0.031	-0.013	19.180	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	249	TRP	0	0.000	-0.029	21.468	0.003	0.003	0.000	0.000	0.000	0.000
77	A	250	ARG	1	0.785	0.870	20.463	0.079	0.079	0.000	0.000	0.000	0.000
78	A	251	SER	0	0.036	0.022	18.469	0.005	0.005	0.000	0.000	0.000	0.000
79	A	252	ALA	0	-0.041	-0.017	20.609	0.002	0.002	0.000	0.000	0.000	0.000
80	A	253	VAL	0	0.071	0.012	21.756	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	254	PRO	0	0.035	-0.001	24.334	0.008	0.008	0.000	0.000	0.000	0.000
82	A	255	GLU	-1	-0.848	-0.900	26.964	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	256	MET	0	-0.046	0.010	25.060	0.002	0.002	0.000	0.000	0.000	0.000
84	A	257	LYS	1	0.850	0.922	29.031	0.061	0.061	0.000	0.000	0.000	0.000
85	A	258	ASN	0	0.003	-0.007	30.553	0.000	0.000	0.000	0.000	0.000	0.000
86	A	259	PHE	0	0.016	0.016	28.679	0.003	0.003	0.000	0.000	0.000	0.000
87	A	260	THR	0	0.058	0.010	32.227	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	261	TRP	0	0.052	-0.002	30.550	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	262	GLU	-1	-0.793	-0.894	33.686	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	263	THR	0	-0.014	0.005	31.932	0.000	0.000	0.000	0.000	0.000	0.000
91	A	264	TYR	0	0.049	0.003	25.370	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	265	ILE	0	0.014	0.025	31.235	0.000	0.000	0.000	0.000	0.000	0.000
93	A	266	GLU	-1	-0.823	-0.915	34.182	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	267	LYS	1	0.794	0.874	31.321	0.049	0.049	0.000	0.000	0.000	0.000
95	A	268	GLY	0	0.063	0.029	29.412	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	269	VAL	0	-0.020	-0.005	30.233	0.002	0.002	0.000	0.000	0.000	0.000
97	A	270	PHE	0	0.023	-0.003	32.056	0.002	0.002	0.000	0.000	0.000	0.000
98	A	271	ALA	0	-0.014	0.006	31.812	0.002	0.002	0.000	0.000	0.000	0.000
99	A	272	ALA	0	0.002	0.001	29.631	0.002	0.002	0.000	0.000	0.000	0.000
100	A	273	ALA	0	0.039	0.014	31.436	0.003	0.003	0.000	0.000	0.000	0.000
101	A	274	GLU	-1	-0.788	-0.872	34.514	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	275	ALA	0	-0.016	-0.006	31.864	0.003	0.003	0.000	0.000	0.000	0.000
103	A	276	VAL	0	0.017	0.004	31.593	0.003	0.003	0.000	0.000	0.000	0.000
104	A	277	GLN	0	-0.018	-0.005	33.903	0.002	0.002	0.000	0.000	0.000	0.000
105	A	278	LYS	1	0.839	0.930	36.356	0.025	0.025	0.000	0.000	0.000	0.000
106	A	279	ILE	0	-0.029	-0.009	31.022	0.002	0.002	0.000	0.000	0.000	0.000
107	A	280	THR	0	-0.087	-0.061	34.237	0.003	0.003	0.000	0.000	0.000	0.000
108	A	281	LYS	1	0.852	0.929	36.658	0.013	0.013	0.000	0.000	0.000	0.000
109	A	282	GLN	0	-0.044	-0.013	38.531	0.002	0.002	0.000	0.000	0.000	0.000
110	A	283	PRO	0	0.038	0.015	39.967	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	284	THR	0	-0.025	-0.017	39.835	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	285	MET	0	-0.063	-0.015	34.582	0.000	0.000	0.000	0.000	0.000	0.000
113	A	286	ASN	0	0.007	0.021	34.907	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	287	ALA	0	0.020	0.014	32.267	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	288	LEU	0	-0.018	-0.007	26.735	0.002	0.002	0.000	0.000	0.000	0.000
116	A	289	GLY	0	0.026	0.010	28.474	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	290	PHE	0	0.012	0.003	20.909	0.002	0.002	0.000	0.000	0.000	0.000
118	A	291	CYS	0	-0.008	-0.007	24.467	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	292	VAL	0	0.053	0.019	25.011	0.003	0.003	0.000	0.000	0.000	0.000
120	A	293	GLY	0	0.023	0.017	26.345	0.002	0.002	0.000	0.000	0.000	0.000
121	A	294	GLY	0	0.005	0.006	27.631	0.004	0.004	0.000	0.000	0.000	0.000
122	A	295	VAL	0	0.036	0.036	30.410	0.003	0.003	0.000	0.000	0.000	0.000
123	A	296	ILE	0	-0.033	-0.018	28.053	0.002	0.002	0.000	0.000	0.000	0.000
124	A	297	LEU	0	0.013	0.020	31.566	0.002	0.002	0.000	0.000	0.000	0.000
125	A	298	THR	0	0.023	-0.007	33.262	0.003	0.003	0.000	0.000	0.000	0.000
126	A	299	THR	0	-0.010	-0.010	35.098	0.001	0.001	0.000	0.000	0.000	0.000
127	A	300	ALA	0	-0.009	-0.009	34.970	0.001	0.001	0.000	0.000	0.000	0.000
128	A	301	LEU	0	-0.003	-0.009	36.521	0.002	0.002	0.000	0.000	0.000	0.000
129	A	302	CYS	0	-0.023	0.008	39.191	0.002	0.002	0.000	0.000	0.000	0.000
130	A	303	VAL	0	-0.013	-0.008	39.873	0.001	0.001	0.000	0.000	0.000	0.000
131	A	304	ALA	0	-0.021	-0.018	40.118	0.001	0.001	0.000	0.000	0.000	0.000
132	A	305	GLN	0	-0.041	-0.019	42.134	0.000	0.000	0.000	0.000	0.000	0.000
133	A	306	ALA	0	0.003	0.005	44.900	0.001	0.001	0.000	0.000	0.000	0.000
134	A	307	LYS	1	0.825	0.925	42.201	0.026	0.026	0.000	0.000	0.000	0.000
135	A	308	GLY	0	0.012	0.027	46.778	0.000	0.000	0.000	0.000	0.000	0.000
136	A	309	LEU	0	-0.081	-0.030	41.898	0.001	0.001	0.000	0.000	0.000	0.000
137	A	310	LYS	1	0.856	0.904	42.809	0.010	0.010	0.000	0.000	0.000	0.000
138	A	311	TYR	0	-0.011	-0.021	37.679	0.000	0.000	0.000	0.000	0.000	0.000
139	A	312	PHE	0	0.010	-0.017	34.374	0.000	0.000	0.000	0.000	0.000	0.000
140	A	313	ASP	-1	-0.751	-0.846	38.978	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	314	SER	0	-0.019	-0.010	37.675	0.001	0.001	0.000	0.000	0.000	0.000
142	A	315	ALA	0	-0.002	0.002	35.423	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	316	THR	0	0.007	0.011	31.672	0.003	0.003	0.000	0.000	0.000	0.000
144	A	317	PHE	0	0.013	0.007	31.804	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	318	MET	0	0.009	0.015	24.277	0.003	0.003	0.000	0.000	0.000	0.000
146	A	319	THR	0	0.024	-0.010	26.649	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	320	SER	0	-0.012	-0.007	28.265	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	321	LEU	0	-0.002	0.013	30.696	0.003	0.003	0.000	0.000	0.000	0.000
149	A	322	ILE	0	0.029	0.008	33.673	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	323	ASP	-1	-0.755	-0.869	36.964	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	324	HIS	0	-0.072	-0.059	33.646	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	325	ALA	0	0.010	0.008	36.994	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	326	GLU	-1	-0.921	-0.952	37.438	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	327	PRO	0	-0.050	-0.011	32.844	0.000	0.000	0.000	0.000	0.000	0.000
155	A	328	GLY	0	0.050	0.030	31.786	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	329	GLU	-1	-0.837	-0.930	27.594	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	330	ILE	0	-0.016	-0.010	28.375	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	331	SER	0	0.011	0.004	30.821	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	332	PHE	0	-0.034	-0.009	33.474	0.001	0.001	0.000	0.000	0.000	0.000
160	A	333	PHE	0	-0.049	-0.027	30.062	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	334	ILE	0	-0.027	-0.003	31.322	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	335	ASP	-1	-0.830	-0.908	32.946	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	336	GLU	-1	-0.806	-0.904	34.806	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	337	ALA	0	0.001	0.001	37.835	0.000	0.000	0.000	0.000	0.000	0.000
165	A	338	LEU	0	-0.043	-0.017	31.078	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	339	VAL	0	-0.039	-0.029	34.039	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	340	ALA	0	0.070	0.040	36.016	0.000	0.000	0.000	0.000	0.000	0.000
168	A	341	SER	0	-0.087	-0.047	36.995	0.000	0.000	0.000	0.000	0.000	0.000
169	A	342	ARG	1	0.768	0.833	29.068	0.067	0.067	0.000	0.000	0.000	0.000
170	A	343	GLU	-1	-0.791	-0.889	36.428	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	344	ALA	0	-0.026	0.010	39.107	0.001	0.001	0.000	0.000	0.000	0.000
172	A	345	LYS	1	0.912	0.950	35.181	0.055	0.055	0.000	0.000	0.000	0.000
173	A	346	MET	0	0.059	0.051	36.570	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	347	ALA	0	0.007	0.011	37.302	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	348	ALA	0	-0.017	-0.009	37.023	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	349	GLY	0	0.008	0.021	34.032	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	350	GLY	0	-0.020	-0.026	30.874	0.000	0.000	0.000	0.000	0.000	0.000
178	A	351	ILE	0	-0.024	-0.015	24.256	0.001	0.001	0.000	0.000	0.000	0.000
179	A	352	ILE	0	-0.013	0.008	25.346	0.001	0.001	0.000	0.000	0.000	0.000
180	A	353	SER	0	0.045	0.024	21.495	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	354	GLY	0	0.106	0.036	18.843	0.007	0.007	0.000	0.000	0.000	0.000
182	A	355	LYS	1	0.903	0.951	19.405	0.135	0.135	0.000	0.000	0.000	0.000
183	A	356	GLU	-1	-0.837	-0.883	20.195	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	357	ILE	0	0.025	0.013	21.821	0.006	0.006	0.000	0.000	0.000	0.000
185	A	358	GLY	0	0.034	0.021	20.076	0.006	0.006	0.000	0.000	0.000	0.000
186	A	359	ARG	1	0.867	0.922	21.014	0.094	0.094	0.000	0.000	0.000	0.000
187	A	360	THR	0	0.016	0.007	23.835	0.005	0.005	0.000	0.000	0.000	0.000
188	A	361	PHE	0	0.001	-0.001	23.586	0.005	0.005	0.000	0.000	0.000	0.000
189	A	362	ALA	0	-0.029	0.004	19.469	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	363	SER	0	0.039	0.001	19.822	0.008	0.008	0.000	0.000	0.000	0.000
191	A	364	LEU	0	-0.029	0.001	14.901	0.007	0.007	0.000	0.000	0.000	0.000
192	A	365	ARG	1	0.861	0.927	19.089	0.042	0.042	0.000	0.000	0.000	0.000
193	A	366	ALA	0	0.036	0.008	19.345	0.002	0.002	0.000	0.000	0.000	0.000
194	A	367	ASN	0	0.020	0.003	19.812	0.004	0.004	0.000	0.000	0.000	0.000
195	A	368	ASP	-1	-0.832	-0.915	19.041	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	369	LEU	0	-0.078	-0.026	14.201	0.003	0.003	0.000	0.000	0.000	0.000
197	A	370	VAL	0	-0.030	-0.012	16.577	0.005	0.005	0.000	0.000	0.000	0.000
198	A	371	TRP	0	0.032	0.013	13.756	0.005	0.005	0.000	0.000	0.000	0.000
199	A	385	ALA	0	-0.062	-0.063	8.564	0.004	0.004	0.000	0.000	0.000	0.000
200	A	386	PRO	0	0.045	0.059	9.760	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	387	PHE	0	0.063	0.017	6.695	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	388	ASP	-1	-0.818	-0.920	8.479	-0.097	-0.097	0.000	0.000	0.000	0.000
203	A	389	LEU	0	0.011	-0.003	9.390	-0.061	-0.061	0.000	0.000	0.000	0.000
204	A	390	LEU	0	-0.010	-0.002	9.928	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	391	TYR	0	-0.054	-0.033	4.524	-0.251	-0.162	-0.001	-0.008	-0.080	0.000
206	A	392	TRP	0	0.011	-0.002	8.410	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	393	ASN	0	-0.024	-0.015	11.450	0.019	0.019	0.000	0.000	0.000	0.000
208	A	394	ASN	0	-0.065	-0.037	9.646	0.043	0.043	0.000	0.000	0.000	0.000
209	A	395	ASP	-1	-0.812	-0.847	9.950	-0.420	-0.420	0.000	0.000	0.000	0.000
210	A	396	ALA	0	-0.023	-0.015	11.745	0.028	0.028	0.000	0.000	0.000	0.000
211	A	397	VAL	0	0.002	-0.010	15.415	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	398	ASP	-1	-0.805	-0.896	18.062	-0.143	-0.143	0.000	0.000	0.000	0.000
213	A	399	LEU	0	0.038	0.007	21.419	0.003	0.003	0.000	0.000	0.000	0.000
214	A	400	PRO	0	-0.014	0.006	24.905	0.000	0.000	0.000	0.000	0.000	0.000
215	A	401	LEU	0	0.004	0.000	28.298	0.002	0.002	0.000	0.000	0.000	0.000
216	A	402	PRO	0	0.013	-0.003	30.636	0.003	0.003	0.000	0.000	0.000	0.000
217	A	403	MET	0	-0.044	-0.010	27.998	0.002	0.002	0.000	0.000	0.000	0.000
218	A	404	HIS	0	0.058	0.023	26.853	0.002	0.002	0.000	0.000	0.000	0.000
219	A	405	THR	0	-0.033	-0.032	30.133	0.002	0.002	0.000	0.000	0.000	0.000
220	A	406	PHE	0	0.010	0.010	33.409	0.003	0.003	0.000	0.000	0.000	0.000
221	A	407	MET	0	0.006	0.011	27.567	0.003	0.003	0.000	0.000	0.000	0.000
222	A	408	LEU	0	-0.028	-0.014	30.318	0.002	0.002	0.000	0.000	0.000	0.000
223	A	409	ARG	1	0.804	0.868	33.692	0.039	0.039	0.000	0.000	0.000	0.000
224	A	410	GLN	0	0.029	0.009	36.916	0.004	0.004	0.000	0.000	0.000	0.000
225	A	411	PHE	0	-0.024	-0.006	33.534	0.002	0.002	0.000	0.000	0.000	0.000
226	A	412	TYR	0	0.005	-0.015	29.757	0.000	0.000	0.000	0.000	0.000	0.000
227	A	413	ILE	0	-0.036	0.000	35.536	0.001	0.001	0.000	0.000	0.000	0.000
228	A	414	ASN	0	-0.031	-0.029	38.612	0.002	0.002	0.000	0.000	0.000	0.000
229	A	415	ASN	0	0.000	0.016	39.299	0.001	0.001	0.000	0.000	0.000	0.000
230	A	416	ALA	0	0.042	0.002	40.178	0.002	0.002	0.000	0.000	0.000	0.000
231	A	417	LEU	0	-0.050	-0.025	36.696	0.001	0.001	0.000	0.000	0.000	0.000
232	A	418	ILE	0	-0.029	0.000	41.175	0.001	0.001	0.000	0.000	0.000	0.000
233	A	419	THR	0	-0.037	-0.009	43.740	0.002	0.002	0.000	0.000	0.000	0.000
234	A	420	PRO	0	-0.032	-0.014	45.896	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	421	GLY	0	-0.024	-0.024	46.505	0.000	0.000	0.000	0.000	0.000	0.000
236	A	422	ALA	0	-0.024	0.012	44.507	0.000	0.000	0.000	0.000	0.000	0.000
237	A	423	ILE	0	-0.008	-0.003	39.411	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	424	THR	0	-0.004	-0.009	43.275	0.002	0.002	0.000	0.000	0.000	0.000
239	A	425	LEU	0	-0.034	-0.013	37.620	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	426	CYS	0	-0.069	-0.050	38.933	0.001	0.001	0.000	0.000	0.000	0.000
241	A	427	GLY	0	0.006	-0.003	41.920	0.001	0.001	0.000	0.000	0.000	0.000
242	A	428	VAL	0	-0.037	-0.013	43.768	0.001	0.001	0.000	0.000	0.000	0.000
243	A	429	PRO	0	0.014	0.005	44.444	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	430	ILE	0	-0.009	-0.006	40.657	0.001	0.001	0.000	0.000	0.000	0.000
245	A	431	ASP	-1	-0.716	-0.823	43.985	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	432	ILE	0	0.015	-0.005	39.822	0.000	0.000	0.000	0.000	0.000	0.000
247	A	433	SER	0	-0.080	-0.055	43.441	0.001	0.001	0.000	0.000	0.000	0.000
248	A	434	LYS	1	0.850	0.899	46.068	0.016	0.016	0.000	0.000	0.000	0.000
249	A	435	ILE	0	-0.032	-0.006	39.781	0.000	0.000	0.000	0.000	0.000	0.000
250	A	436	ASP	-1	-0.821	-0.904	43.933	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	437	ILE	0	-0.086	-0.033	39.103	0.001	0.001	0.000	0.000	0.000	0.000
252	A	438	PRO	0	-0.022	-0.013	41.186	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	439	VAL	0	0.014	0.004	37.498	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	440	TYR	0	-0.037	-0.033	33.165	0.001	0.001	0.000	0.000	0.000	0.000
255	A	441	MET	0	-0.020	-0.012	34.506	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	442	PHE	0	0.004	0.008	27.809	0.002	0.002	0.000	0.000	0.000	0.000
257	A	443	ALA	0	0.024	0.012	30.932	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	444	ALA	0	0.013	0.009	28.296	0.003	0.003	0.000	0.000	0.000	0.000
259	A	445	ARG	1	0.960	0.984	30.205	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	446	GLU	-1	-0.891	-0.956	28.690	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	447	ASP	-1	-0.790	-0.872	27.435	-0.035	-0.035	0.000	0.000	0.000	0.000
262	A	448	HIS	0	-0.037	-0.039	27.005	0.000	0.000	0.000	0.000	0.000	0.000
263	A	449	ILE	0	-0.107	-0.039	23.889	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	450	VAL	0	-0.021	-0.011	27.340	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	451	LEU	0	0.040	0.030	29.971	0.003	0.003	0.000	0.000	0.000	0.000
266	A	452	TRP	0	0.039	0.001	32.880	0.000	0.000	0.000	0.000	0.000	0.000
267	A	453	SER	0	0.067	0.030	34.316	0.000	0.000	0.000	0.000	0.000	0.000
268	A	454	SER	0	-0.017	-0.032	34.865	0.001	0.001	0.000	0.000	0.000	0.000
269	A	455	ALA	0	-0.016	-0.008	33.504	0.000	0.000	0.000	0.000	0.000	0.000
270	A	456	TYR	0	-0.010	-0.029	35.611	0.000	0.000	0.000	0.000	0.000	0.000
271	A	457	SER	0	-0.015	-0.016	38.763	0.001	0.001	0.000	0.000	0.000	0.000
272	A	458	GLY	0	0.013	0.000	39.092	0.000	0.000	0.000	0.000	0.000	0.000
273	A	459	LEU	0	0.019	0.010	39.298	0.000	0.000	0.000	0.000	0.000	0.000
274	A	460	LYS	1	0.812	0.914	41.880	0.016	0.016	0.000	0.000	0.000	0.000
275	A	461	TYR	0	-0.013	-0.013	42.178	0.001	0.001	0.000	0.000	0.000	0.000
276	A	462	LEU	0	-0.010	0.019	39.307	0.000	0.000	0.000	0.000	0.000	0.000
277	A	463	SER	0	-0.017	-0.015	43.990	0.001	0.001	0.000	0.000	0.000	0.000
278	A	464	GLY	0	0.041	0.029	46.818	0.001	0.001	0.000	0.000	0.000	0.000
279	A	465	THR	0	-0.057	-0.028	42.616	0.001	0.001	0.000	0.000	0.000	0.000
280	A	466	PRO	0	-0.039	-0.008	44.924	0.001	0.001	0.000	0.000	0.000	0.000
281	A	467	SER	0	-0.023	-0.025	44.430	0.001	0.001	0.000	0.000	0.000	0.000
282	A	468	ARG	1	0.923	0.957	41.750	0.008	0.008	0.000	0.000	0.000	0.000
283	A	469	ARG	1	0.777	0.872	37.968	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	470	PHE	0	0.026	0.011	36.022	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	471	VAL	0	-0.023	-0.007	33.798	0.002	0.002	0.000	0.000	0.000	0.000
286	A	472	LEU	0	-0.021	0.005	33.534	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	473	GLY	0	0.029	-0.002	30.227	0.003	0.003	0.000	0.000	0.000	0.000
288	A	474	ALA	0	-0.010	0.006	29.786	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	475	SER	0	-0.024	-0.037	24.885	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	476	GLY	0	0.074	0.052	25.270	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	477	HIS	1	0.848	0.919	22.136	0.045	0.045	0.000	0.000	0.000	0.000
292	A	478	ILE	0	0.026	0.016	17.910	0.000	0.000	0.000	0.000	0.000	0.000
293	A	479	ALA	0	-0.038	-0.027	21.205	0.006	0.006	0.000	0.000	0.000	0.000
294	A	480	GLY	0	0.004	0.006	22.068	0.007	0.007	0.000	0.000	0.000	0.000
295	A	481	SER	0	-0.019	-0.030	23.507	0.003	0.003	0.000	0.000	0.000	0.000
296	A	482	ILE	0	-0.033	-0.015	18.652	0.003	0.003	0.000	0.000	0.000	0.000
297	A	483	ASN	0	-0.006	-0.002	21.104	0.009	0.009	0.000	0.000	0.000	0.000
298	A	484	PRO	0	-0.001	0.023	20.197	0.000	0.000	0.000	0.000	0.000	0.000
299	A	485	VAL	0	0.040	0.007	23.262	0.003	0.003	0.000	0.000	0.000	0.000
300	A	486	THR	0	-0.071	-0.034	20.959	0.001	0.001	0.000	0.000	0.000	0.000
301	A	487	LYS	1	0.786	0.867	19.817	-0.104	-0.104	0.000	0.000	0.000	0.000
302	A	488	ASP	-1	-0.740	-0.834	24.188	0.030	0.030	0.000	0.000	0.000	0.000
303	A	489	LYS	1	0.974	0.995	21.342	-0.069	-0.069	0.000	0.000	0.000	0.000
304	A	490	ARG	1	0.898	0.955	22.197	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	491	ASN	0	0.023	0.016	28.943	0.003	0.003	0.000	0.000	0.000	0.000
306	A	492	TYR	0	-0.023	-0.002	31.203	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	493	TRP	0	0.046	0.017	33.334	0.002	0.002	0.000	0.000	0.000	0.000
308	A	494	THR	0	0.019	0.010	36.983	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	495	ASN	0	0.050	-0.001	39.542	0.001	0.001	0.000	0.000	0.000	0.000
310	A	496	GLU	-1	-0.897	-0.936	42.961	0.001	0.001	0.000	0.000	0.000	0.000
311	A	497	GLN	0	-0.022	0.016	44.939	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	498	LEU	0	-0.015	-0.024	42.391	0.000	0.000	0.000	0.000	0.000	0.000
313	A	499	PRO	0	0.000	0.033	45.632	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	500	VAL	0	0.026	0.008	45.986	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	501	ASN	0	0.010	0.011	45.492	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	502	PRO	0	0.057	0.025	40.861	0.001	0.001	0.000	0.000	0.000	0.000
317	A	503	GLU	-1	-0.903	-0.961	41.995	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	504	GLU	-1	-0.889	-0.955	43.965	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	505	TRP	0	-0.094	-0.039	37.989	0.001	0.001	0.000	0.000	0.000	0.000
320	A	506	LEU	0	-0.044	-0.026	38.764	0.001	0.001	0.000	0.000	0.000	0.000
321	A	507	GLU	-1	-0.947	-0.972	41.983	0.000	0.000	0.000	0.000	0.000	0.000
322	A	508	GLY	0	-0.034	-0.002	45.127	0.001	0.001	0.000	0.000	0.000	0.000
323	A	509	ALA	0	-0.082	-0.029	40.667	0.001	0.001	0.000	0.000	0.000	0.000
324	A	510	GLN	0	-0.027	-0.012	41.024	0.000	0.000	0.000	0.000	0.000	0.000
325	A	511	SER	0	-0.048	-0.033	36.886	0.000	0.000	0.000	0.000	0.000	0.000
326	A	512	HIS	0	0.023	0.008	35.878	0.003	0.003	0.000	0.000	0.000	0.000
327	A	513	PRO	0	0.011	-0.004	33.682	0.000	0.000	0.000	0.000	0.000	0.000
328	A	514	GLY	0	0.033	0.028	29.728	0.000	0.000	0.000	0.000	0.000	0.000
329	A	515	SER	0	-0.073	-0.064	26.431	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	516	TRP	0	0.065	0.017	26.696	0.001	0.001	0.000	0.000	0.000	0.000
331	A	517	TRP	0	-0.040	-0.009	21.395	0.002	0.002	0.000	0.000	0.000	0.000
332	A	518	LYS	1	0.790	0.868	29.281	-0.026	-0.026	0.000	0.000	0.000	0.000
333	A	519	ASP	-1	-0.726	-0.818	32.056	0.004	0.004	0.000	0.000	0.000	0.000
334	A	520	TRP	0	0.002	-0.009	28.479	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	521	ASP	-1	-0.804	-0.884	31.604	0.014	0.014	0.000	0.000	0.000	0.000
336	A	522	ALA	0	-0.001	0.005	33.452	0.000	0.000	0.000	0.000	0.000	0.000
337	A	523	TRP	0	-0.003	-0.002	36.258	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	524	LEU	0	-0.009	-0.002	32.644	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	525	ALA	0	0.039	0.040	36.521	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	526	PRO	0	-0.021	-0.013	37.748	0.000	0.000	0.000	0.000	0.000	0.000
341	A	527	GLN	0	-0.026	-0.010	39.312	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	528	SER	0	-0.023	-0.036	36.902	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	529	GLY	0	-0.018	0.000	38.894	0.000	0.000	0.000	0.000	0.000	0.000
344	A	530	LYS	1	0.901	0.974	41.302	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	531	GLN	0	0.056	0.011	37.779	0.000	0.000	0.000	0.000	0.000	0.000
346	A	532	VAL	0	-0.036	-0.009	37.887	0.000	0.000	0.000	0.000	0.000	0.000
347	A	533	PRO	0	-0.007	-0.016	37.901	0.002	0.002	0.000	0.000	0.000	0.000
348	A	534	ALA	0	0.009	0.017	32.414	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	535	PRO	0	-0.037	-0.014	31.674	0.000	0.000	0.000	0.000	0.000	0.000
350	A	536	LYS	1	0.973	0.961	32.170	-0.019	-0.019	0.000	0.000	0.000	0.000
351	A	537	MET	0	-0.024	0.010	30.645	0.002	0.002	0.000	0.000	0.000	0.000
352	A	538	LEU	0	0.008	0.001	24.946	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	539	GLY	0	0.046	0.022	29.158	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	540	SER	0	-0.014	-0.022	30.856	0.003	0.003	0.000	0.000	0.000	0.000
355	A	541	LYS	1	0.950	0.959	33.709	0.008	0.008	0.000	0.000	0.000	0.000
356	A	542	GLU	-1	-0.943	-0.977	35.646	-0.017	-0.017	0.000	0.000	0.000	0.000
357	A	543	PHE	0	-0.048	-0.012	31.512	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	544	PRO	0	0.028	0.030	30.415	0.002	0.002	0.000	0.000	0.000	0.000
359	A	545	PRO	0	-0.010	-0.017	25.821	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	546	LEU	0	-0.038	-0.012	24.667	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	547	GLN	0	-0.007	-0.007	17.504	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	548	PRO	0	0.049	0.047	17.547	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	549	ALA	0	-0.017	0.011	18.272	-0.021	-0.021	0.000	0.000	0.000	0.000
364	A	550	PRO	0	-0.052	-0.030	13.557	0.013	0.013	0.000	0.000	0.000	0.000
365	A	551	GLY	0	0.023	-0.007	16.744	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	552	SER	0	-0.059	-0.062	15.753	-0.025	-0.025	0.000	0.000	0.000	0.000
367	A	553	TYR	0	-0.047	-0.053	16.273	-0.025	-0.025	0.000	0.000	0.000	0.000
368	A	554	VAL	0	-0.001	0.006	13.772	-0.015	-0.015	0.000	0.000	0.000	0.000
369	A	555	LEU	0	-0.012	-0.007	10.735	-0.049	-0.049	0.000	0.000	0.000	0.000
370	A	556	ALA	0	-0.047	-0.001	12.257	-0.038	-0.038	0.000	0.000	0.000	0.000
371	A	557	LYS	1	0.950	0.976	8.552	0.486	0.486	0.000	0.000	0.000	0.000
372	A	558	ALA	0	0.030	0.018	14.032	0.022	0.022	0.000	0.000	0.000	0.000
373	A	559	MET	0	-0.060	-0.029	16.755	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	560	PRO	0	-0.011	-0.005	18.509	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	561	PRO	0	-0.017	-0.011	18.784	0.011	0.011	0.000	0.000	0.000	0.000
376	A	562	VAL	0	0.008	0.018	21.843	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)