FMO DATABASE

FMODB ID: ZV13N

Calculation Name: 4B5Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B5Z

Chain ID: A

ChEMBL ID:

UniProt ID: P14738

Base Structure: X-ray

Registration Date: 2023-09-23

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4240328.478983
FMO2-HF: Nuclear repulsion	4119533.747136
FMO2-HF: Total energy	-120794.731847
FMO2-MP2: Total energy	-121151.516671

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:194:GLY)

Summations of interaction energy for fragment #1(A:194:GLY)

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.
-9.179	-7.812	10.552	-5.778	-6.138	-0.047

Interaction energy analysis for fragmet #1(A:194:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.005

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	196	ASP	-1	-0.789	-0.853	3.866	-2.611	-0.791	-0.012	-1.044	-0.764	0.004
4	A	197	VAL	0	0.002	-0.003	5.953	0.484	0.484	0.000	0.000	0.000	0.000
5	A	198	THR	0	0.012	-0.035	8.559	0.397	0.397	0.000	0.000	0.000	0.000
6	A	199	SER	0	-0.046	-0.019	11.723	0.129	0.129	0.000	0.000	0.000	0.000
7	A	200	LYS	1	0.811	0.903	9.642	0.757	0.757	0.000	0.000	0.000	0.000
8	A	201	VAL	0	-0.021	-0.003	12.251	0.095	0.095	0.000	0.000	0.000	0.000
9	A	202	THR	0	-0.006	0.002	14.777	0.007	0.007	0.000	0.000	0.000	0.000
10	A	203	VAL	0	0.013	0.001	18.603	0.023	0.023	0.000	0.000	0.000	0.000
11	A	204	GLU	-1	-0.874	-0.906	21.130	-0.108	-0.108	0.000	0.000	0.000	0.000
12	A	205	ILE	0	-0.001	-0.012	23.429	0.017	0.017	0.000	0.000	0.000	0.000
13	A	206	GLY	0	0.039	0.024	24.103	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	207	SER	0	-0.034	-0.016	25.598	0.008	0.008	0.000	0.000	0.000	0.000
15	A	208	ILE	0	0.032	0.011	25.845	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	209	GLU	-1	-0.889	-0.939	29.095	-0.081	-0.081	0.000	0.000	0.000	0.000
17	A	210	GLY	0	0.081	0.020	31.791	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	211	HIS	0	0.019	0.012	34.545	0.001	0.001	0.000	0.000	0.000	0.000
19	A	212	ASN	0	-0.029	-0.017	36.658	0.001	0.001	0.000	0.000	0.000	0.000
20	A	213	ASN	0	0.019	0.017	35.225	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	214	THR	0	-0.019	-0.012	36.413	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	215	ASN	0	0.022	-0.001	36.980	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	216	LYS	1	0.849	0.942	38.202	0.065	0.065	0.000	0.000	0.000	0.000
24	A	217	VAL	0	0.015	0.017	34.170	0.000	0.000	0.000	0.000	0.000	0.000
25	A	218	GLU	-1	-0.807	-0.900	37.437	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	219	PRO	0	0.053	0.029	34.963	0.005	0.005	0.000	0.000	0.000	0.000
27	A	220	HIS	0	0.018	0.017	36.635	0.006	0.006	0.000	0.000	0.000	0.000
28	A	221	ALA	0	-0.065	-0.037	39.099	0.006	0.006	0.000	0.000	0.000	0.000
29	A	222	GLY	0	0.017	0.019	35.817	0.003	0.003	0.000	0.000	0.000	0.000
30	A	223	GLN	0	-0.077	-0.041	34.953	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	224	ARG	1	0.841	0.905	29.973	0.066	0.066	0.000	0.000	0.000	0.000
32	A	225	ALA	0	0.061	0.035	29.690	0.005	0.005	0.000	0.000	0.000	0.000
33	A	226	VAL	0	-0.066	-0.032	27.346	0.002	0.002	0.000	0.000	0.000	0.000
34	A	227	LEU	0	0.013	0.019	21.410	0.001	0.001	0.000	0.000	0.000	0.000
35	A	228	LYS	1	0.825	0.904	24.641	0.095	0.095	0.000	0.000	0.000	0.000
36	A	229	TYR	0	0.053	0.022	19.291	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	230	LYS	1	0.840	0.918	22.210	0.118	0.118	0.000	0.000	0.000	0.000
38	A	231	LEU	0	-0.003	-0.006	16.165	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	232	LYS	1	0.849	0.909	18.144	0.192	0.192	0.000	0.000	0.000	0.000
40	A	233	PHE	0	0.001	0.004	12.607	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	234	GLU	-1	-0.823	-0.898	12.846	-0.411	-0.411	0.000	0.000	0.000	0.000
42	A	235	ASN	0	-0.021	-0.016	13.212	0.003	0.003	0.000	0.000	0.000	0.000
43	A	236	GLY	0	-0.003	0.004	11.554	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	237	LEU	0	-0.034	-0.005	7.479	-0.111	-0.111	0.000	0.000	0.000	0.000
45	A	238	HIS	0	-0.002	-0.014	4.595	0.402	0.443	-0.001	-0.007	-0.032	0.000
46	A	239	GLN	0	0.003	-0.014	4.922	-0.657	-0.649	-0.001	-0.007	0.001	0.000
47	A	240	GLY	0	-0.058	-0.025	2.627	2.679	3.489	0.809	-0.507	-1.112	0.002
48	A	241	ASP	-1	-0.769	-0.859	1.996	-14.449	-15.797	9.726	-4.401	-3.976	-0.053
49	A	242	TYR	0	-0.104	-0.081	3.324	1.563	1.590	0.032	0.191	-0.250	0.000
50	A	243	PHE	0	0.004	0.009	6.497	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	244	ASP	-1	-0.744	-0.844	10.080	-1.135	-1.135	0.000	0.000	0.000	0.000
52	A	245	PHE	0	-0.009	-0.018	12.641	0.066	0.066	0.000	0.000	0.000	0.000
53	A	246	THR	0	-0.020	-0.012	16.419	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	247	LEU	0	0.001	0.006	19.363	0.027	0.027	0.000	0.000	0.000	0.000
55	A	248	SER	0	0.026	0.018	22.626	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	249	ASN	0	0.009	-0.006	25.709	0.009	0.009	0.000	0.000	0.000	0.000
57	A	250	ASN	0	0.001	0.000	26.613	0.002	0.002	0.000	0.000	0.000	0.000
58	A	251	VAL	0	-0.012	-0.004	25.611	0.018	0.018	0.000	0.000	0.000	0.000
59	A	252	ASN	0	0.017	0.006	24.242	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	253	THR	0	0.068	0.023	20.516	0.005	0.005	0.000	0.000	0.000	0.000
61	A	254	HIS	0	-0.073	-0.040	22.609	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	255	GLY	0	0.018	0.015	25.461	0.016	0.016	0.000	0.000	0.000	0.000
63	A	256	VAL	0	0.018	0.015	28.519	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	257	SER	0	-0.007	0.008	25.896	0.008	0.008	0.000	0.000	0.000	0.000
65	A	258	THR	0	0.009	-0.019	25.727	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	259	ALA	0	-0.031	-0.002	22.164	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	260	ARG	1	0.889	0.920	18.531	0.129	0.129	0.000	0.000	0.000	0.000
68	A	261	LYS	1	0.861	0.936	12.817	0.055	0.055	0.000	0.000	0.000	0.000
69	A	262	VAL	0	0.013	0.019	16.059	0.004	0.004	0.000	0.000	0.000	0.000
70	A	263	PRO	0	-0.006	0.005	17.431	0.022	0.022	0.000	0.000	0.000	0.000
71	A	264	GLU	-1	-0.800	-0.895	15.923	0.080	0.080	0.000	0.000	0.000	0.000
72	A	265	ILE	0	0.037	0.038	13.581	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	266	LYS	1	0.842	0.910	15.651	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	267	ASN	0	-0.023	-0.024	17.915	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	268	GLY	0	0.020	0.011	19.690	0.027	0.027	0.000	0.000	0.000	0.000
76	A	269	SER	0	-0.033	-0.032	22.169	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	270	VAL	0	-0.018	0.010	16.350	0.014	0.014	0.000	0.000	0.000	0.000
78	A	271	VAL	0	0.007	0.006	13.955	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	272	MET	0	0.011	0.024	13.155	0.094	0.094	0.000	0.000	0.000	0.000
80	A	273	ALA	0	0.053	0.021	10.545	0.035	0.035	0.000	0.000	0.000	0.000
81	A	274	THR	0	-0.025	0.006	10.337	0.031	0.031	0.000	0.000	0.000	0.000
82	A	275	GLY	0	0.071	0.018	10.923	-0.107	-0.107	0.000	0.000	0.000	0.000
83	A	276	GLU	-1	-0.975	-0.992	10.140	-0.265	-0.265	0.000	0.000	0.000	0.000
84	A	277	VAL	0	0.005	0.008	14.401	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	278	LEU	0	-0.031	-0.004	10.779	0.021	0.021	0.000	0.000	0.000	0.000
86	A	279	GLU	-1	-0.815	-0.944	15.275	-0.563	-0.563	0.000	0.000	0.000	0.000
87	A	280	GLY	0	-0.051	0.005	18.297	0.038	0.038	0.000	0.000	0.000	0.000
88	A	281	GLY	0	-0.006	0.000	20.974	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	282	LYS	1	0.791	0.903	13.003	0.860	0.860	0.000	0.000	0.000	0.000
90	A	283	ILE	0	-0.002	-0.002	14.964	0.029	0.029	0.000	0.000	0.000	0.000
91	A	284	ARG	1	0.854	0.908	7.216	1.674	1.674	0.000	0.000	0.000	0.000
92	A	285	TYR	0	-0.035	-0.044	10.579	0.183	0.183	0.000	0.000	0.000	0.000
93	A	286	THR	0	0.019	-0.001	4.648	-0.446	-0.437	-0.001	-0.003	-0.005	0.000
94	A	287	PHE	0	-0.011	-0.009	6.426	0.355	0.355	0.000	0.000	0.000	0.000
95	A	288	THR	0	-0.012	-0.017	6.961	0.543	0.543	0.000	0.000	0.000	0.000
96	A	289	ASN	0	-0.024	-0.022	8.965	0.034	0.034	0.000	0.000	0.000	0.000
97	A	290	ASP	-1	-0.874	-0.939	10.480	0.440	0.440	0.000	0.000	0.000	0.000
98	A	291	ILE	0	-0.039	-0.007	7.927	-0.129	-0.129	0.000	0.000	0.000	0.000
99	A	292	GLU	-1	-0.732	-0.861	8.130	1.485	1.485	0.000	0.000	0.000	0.000
100	A	293	ASP	-1	-0.985	-0.985	11.053	0.377	0.377	0.000	0.000	0.000	0.000
101	A	294	LYS	1	0.753	0.884	13.568	-0.460	-0.460	0.000	0.000	0.000	0.000
102	A	295	VAL	0	-0.034	-0.034	14.935	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	296	ASP	-1	-0.856	-0.931	17.578	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	297	VAL	0	0.016	0.030	14.305	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	298	THR	0	-0.016	-0.011	17.131	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	299	ALA	0	-0.009	-0.004	17.433	0.033	0.033	0.000	0.000	0.000	0.000
107	A	300	GLU	-1	-0.909	-0.951	19.296	-0.097	-0.097	0.000	0.000	0.000	0.000
108	A	301	LEU	0	-0.041	-0.017	17.163	0.011	0.011	0.000	0.000	0.000	0.000
109	A	302	GLU	-1	-0.893	-0.946	21.105	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	303	ILE	0	-0.015	-0.015	18.879	0.008	0.008	0.000	0.000	0.000	0.000
111	A	304	ASN	0	0.005	0.011	23.478	0.002	0.002	0.000	0.000	0.000	0.000
112	A	305	LEU	0	0.025	0.010	23.511	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	306	PHE	0	-0.015	-0.013	26.739	0.013	0.013	0.000	0.000	0.000	0.000
114	A	307	ILE	0	0.029	0.009	28.896	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	308	ASP	-1	-0.820	-0.899	28.411	-0.135	-0.135	0.000	0.000	0.000	0.000
116	A	309	PRO	0	0.008	0.005	30.787	0.001	0.001	0.000	0.000	0.000	0.000
117	A	310	LYS	1	0.913	0.975	30.417	0.131	0.131	0.000	0.000	0.000	0.000
118	A	311	THR	0	-0.049	-0.040	29.617	0.005	0.005	0.000	0.000	0.000	0.000
119	A	312	VAL	0	0.025	0.029	32.592	0.002	0.002	0.000	0.000	0.000	0.000
120	A	313	GLN	0	-0.030	-0.022	35.155	0.013	0.013	0.000	0.000	0.000	0.000
121	A	314	THR	0	-0.002	-0.007	38.137	0.006	0.006	0.000	0.000	0.000	0.000
122	A	315	ASN	0	0.001	-0.006	39.576	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	316	GLY	0	0.028	0.011	41.193	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	317	ASN	0	-0.058	-0.040	38.841	0.002	0.002	0.000	0.000	0.000	0.000
125	A	318	GLN	0	0.008	0.006	33.584	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	319	THR	0	0.030	0.021	31.767	0.004	0.004	0.000	0.000	0.000	0.000
127	A	320	ILE	0	-0.047	-0.009	28.073	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	321	THR	0	0.003	-0.015	26.403	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	322	SER	0	-0.021	-0.029	21.412	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	323	THR	0	-0.007	0.005	21.109	0.023	0.023	0.000	0.000	0.000	0.000
131	A	324	LEU	0	-0.018	-0.021	16.083	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	325	ASN	0	-0.028	-0.026	16.029	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	326	GLU	-1	-0.935	-0.960	17.594	-0.368	-0.368	0.000	0.000	0.000	0.000
134	A	327	GLU	-1	-0.912	-0.927	20.972	-0.209	-0.209	0.000	0.000	0.000	0.000
135	A	328	GLN	0	-0.045	-0.038	22.285	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	329	THR	0	0.013	0.022	24.419	0.028	0.028	0.000	0.000	0.000	0.000
137	A	330	SER	0	0.017	-0.010	26.253	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	331	LYS	1	0.837	0.947	29.349	0.113	0.113	0.000	0.000	0.000	0.000
139	A	332	GLU	-1	-0.874	-0.924	32.357	-0.113	-0.113	0.000	0.000	0.000	0.000
140	A	333	LEU	0	-0.077	-0.035	32.994	0.008	0.008	0.000	0.000	0.000	0.000
141	A	334	ASP	-1	-0.829	-0.924	36.617	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	335	VAL	0	0.009	0.008	35.678	0.001	0.001	0.000	0.000	0.000	0.000
143	A	336	LYS	1	0.795	0.903	38.715	0.062	0.062	0.000	0.000	0.000	0.000
144	A	337	TYR	0	-0.009	-0.018	36.043	0.003	0.003	0.000	0.000	0.000	0.000
145	A	338	LYS	1	0.879	0.927	41.713	0.047	0.047	0.000	0.000	0.000	0.000
146	A	339	ASP	-1	-0.817	-0.921	44.520	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	340	GLY	0	-0.020	-0.002	46.967	0.000	0.000	0.000	0.000	0.000	0.000
148	A	341	ILE	0	-0.015	-0.003	48.221	0.001	0.001	0.000	0.000	0.000	0.000
149	A	342	GLY	0	0.028	-0.003	51.617	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	343	ASN	0	-0.009	0.002	54.796	0.001	0.001	0.000	0.000	0.000	0.000
151	A	344	TYR	0	0.049	0.022	58.372	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	345	TYR	0	0.046	0.021	60.577	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	346	ALA	0	0.022	0.024	55.822	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	347	ASN	0	-0.066	-0.055	50.066	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	348	LEU	0	-0.008	0.010	48.480	0.000	0.000	0.000	0.000	0.000	0.000
156	A	349	ASN	0	0.024	0.006	44.713	0.001	0.001	0.000	0.000	0.000	0.000
157	A	350	GLY	0	0.007	-0.006	43.064	0.001	0.001	0.000	0.000	0.000	0.000
158	A	351	SER	0	0.023	0.017	37.104	0.000	0.000	0.000	0.000	0.000	0.000
159	A	352	ILE	0	-0.006	0.002	34.772	0.001	0.001	0.000	0.000	0.000	0.000
160	A	353	GLU	-1	-0.871	-0.877	33.685	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	354	THR	0	-0.038	-0.043	30.500	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	355	PHE	0	0.056	0.019	29.797	0.008	0.008	0.000	0.000	0.000	0.000
163	A	356	ASN	0	0.015	0.013	28.783	0.000	0.000	0.000	0.000	0.000	0.000
164	A	357	LYS	1	0.947	0.974	28.092	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	358	ALA	0	-0.005	0.006	26.438	0.008	0.008	0.000	0.000	0.000	0.000
166	A	359	ASN	0	-0.025	-0.020	28.587	0.002	0.002	0.000	0.000	0.000	0.000
167	A	360	ASN	0	0.029	0.035	31.633	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	361	ARG	1	0.855	0.922	32.930	0.011	0.011	0.000	0.000	0.000	0.000
169	A	362	PHE	0	-0.016	-0.010	33.383	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	363	SER	0	0.014	-0.001	34.707	0.003	0.003	0.000	0.000	0.000	0.000
171	A	364	HIS	0	-0.028	-0.034	36.466	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	365	VAL	0	0.012	0.024	38.194	0.001	0.001	0.000	0.000	0.000	0.000
173	A	366	ALA	0	0.028	0.013	40.738	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	367	PHE	0	0.000	-0.013	41.653	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	368	ILE	0	0.015	0.003	46.575	0.002	0.002	0.000	0.000	0.000	0.000
176	A	369	LYS	1	0.914	0.958	50.394	0.042	0.042	0.000	0.000	0.000	0.000
177	A	370	PRO	0	0.078	0.063	53.043	0.001	0.001	0.000	0.000	0.000	0.000
178	A	371	ASN	0	-0.058	-0.034	55.219	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	372	ASN	0	-0.048	-0.042	57.988	0.001	0.001	0.000	0.000	0.000	0.000
180	A	373	GLY	0	0.029	0.020	60.328	0.001	0.001	0.000	0.000	0.000	0.000
181	A	374	LYS	1	0.827	0.924	61.357	0.030	0.030	0.000	0.000	0.000	0.000
182	A	375	THR	0	0.026	0.007	60.742	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	376	THR	0	-0.029	-0.001	60.085	0.001	0.001	0.000	0.000	0.000	0.000
184	A	377	SER	0	0.046	0.018	60.410	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	378	VAL	0	-0.044	-0.035	55.957	0.000	0.000	0.000	0.000	0.000	0.000
186	A	379	THR	0	0.012	0.000	56.324	0.000	0.000	0.000	0.000	0.000	0.000
187	A	380	VAL	0	-0.015	-0.012	50.374	0.000	0.000	0.000	0.000	0.000	0.000
188	A	381	THR	0	-0.013	-0.021	51.458	0.001	0.001	0.000	0.000	0.000	0.000
189	A	382	GLY	0	0.039	0.016	47.362	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	383	THR	0	-0.032	-0.024	47.425	0.002	0.002	0.000	0.000	0.000	0.000
191	A	384	LEU	0	-0.002	0.010	41.302	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	385	MET	0	-0.021	-0.003	45.349	0.003	0.003	0.000	0.000	0.000	0.000
193	A	386	LYS	1	0.798	0.897	43.066	0.013	0.013	0.000	0.000	0.000	0.000
194	A	387	GLY	0	0.102	0.040	41.209	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	388	SER	0	-0.045	-0.022	41.836	0.001	0.001	0.000	0.000	0.000	0.000
196	A	389	ASN	0	-0.007	-0.008	41.337	0.004	0.004	0.000	0.000	0.000	0.000
197	A	390	GLN	0	-0.011	-0.012	43.589	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	391	ASN	0	-0.054	-0.022	45.750	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	392	GLY	0	0.072	0.039	43.232	0.003	0.003	0.000	0.000	0.000	0.000
200	A	393	ASN	0	-0.100	-0.065	40.142	0.000	0.000	0.000	0.000	0.000	0.000
201	A	394	GLN	0	-0.046	-0.022	43.417	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	395	PRO	0	-0.035	0.002	42.397	0.000	0.000	0.000	0.000	0.000	0.000
203	A	396	LYS	1	0.855	0.919	38.758	0.036	0.036	0.000	0.000	0.000	0.000
204	A	397	VAL	0	-0.014	-0.009	42.020	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	398	ARG	1	0.807	0.872	38.793	0.046	0.046	0.000	0.000	0.000	0.000
206	A	399	ILE	0	0.029	0.009	44.554	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	400	PHE	0	0.002	-0.010	41.615	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	401	GLU	-1	-0.762	-0.875	46.636	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	402	TYR	0	-0.049	-0.041	44.825	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	403	LEU	0	-0.060	-0.030	47.155	0.003	0.003	0.000	0.000	0.000	0.000
211	A	404	GLY	0	0.028	0.028	47.279	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	405	ASN	0	-0.031	-0.016	48.265	0.006	0.006	0.000	0.000	0.000	0.000
213	A	406	ASN	0	0.015	-0.019	48.608	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	407	GLU	-1	-0.884	-0.942	48.920	-0.057	-0.057	0.000	0.000	0.000	0.000
215	A	408	ASP	-1	-0.835	-0.912	44.980	-0.072	-0.072	0.000	0.000	0.000	0.000
216	A	409	ILE	0	-0.080	-0.009	43.853	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	410	ALA	0	0.029	0.022	39.461	0.000	0.000	0.000	0.000	0.000	0.000
218	A	411	LYS	1	0.842	0.902	41.572	0.072	0.072	0.000	0.000	0.000	0.000
219	A	412	SER	0	-0.036	-0.026	36.953	0.005	0.005	0.000	0.000	0.000	0.000
220	A	413	VAL	0	-0.070	-0.018	38.542	0.001	0.001	0.000	0.000	0.000	0.000
221	A	414	TYR	0	0.053	0.026	33.995	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	415	ALA	0	0.049	0.008	37.892	0.002	0.002	0.000	0.000	0.000	0.000
223	A	416	ASN	0	-0.017	0.002	34.632	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	417	THR	0	-0.006	-0.011	37.399	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	418	THR	0	-0.006	-0.002	35.516	0.003	0.003	0.000	0.000	0.000	0.000
226	A	419	ASP	-1	-0.778	-0.837	38.689	-0.085	-0.085	0.000	0.000	0.000	0.000
227	A	420	THR	0	0.053	0.010	40.318	0.002	0.002	0.000	0.000	0.000	0.000
228	A	421	SER	0	-0.106	-0.066	42.821	0.003	0.003	0.000	0.000	0.000	0.000
229	A	422	LYS	1	0.847	0.902	41.213	0.085	0.085	0.000	0.000	0.000	0.000
230	A	423	PHE	0	0.001	0.002	40.989	0.003	0.003	0.000	0.000	0.000	0.000
231	A	424	LYS	1	0.875	0.945	45.091	0.039	0.039	0.000	0.000	0.000	0.000
232	A	425	GLU	-1	-0.785	-0.827	43.557	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	426	VAL	0	-0.009	-0.015	46.718	0.001	0.001	0.000	0.000	0.000	0.000
234	A	427	THR	0	0.003	-0.022	45.637	0.002	0.002	0.000	0.000	0.000	0.000
235	A	428	SER	0	0.023	0.007	48.799	0.002	0.002	0.000	0.000	0.000	0.000
236	A	429	ASN	0	-0.028	-0.001	50.973	0.001	0.001	0.000	0.000	0.000	0.000
237	A	430	MET	0	0.014	0.003	51.572	0.001	0.001	0.000	0.000	0.000	0.000
238	A	431	SER	0	-0.011	-0.004	51.740	0.002	0.002	0.000	0.000	0.000	0.000
239	A	432	GLY	0	0.002	0.001	52.958	0.001	0.001	0.000	0.000	0.000	0.000
240	A	433	ASN	0	-0.065	-0.024	55.330	0.002	0.002	0.000	0.000	0.000	0.000
241	A	434	LEU	0	-0.008	0.004	48.510	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	435	ASN	0	-0.005	-0.003	52.400	0.002	0.002	0.000	0.000	0.000	0.000
243	A	436	LEU	0	0.016	0.006	46.832	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	437	GLN	0	0.027	0.007	48.578	0.001	0.001	0.000	0.000	0.000	0.000
245	A	438	ASN	0	-0.006	-0.016	46.777	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	439	ASN	0	0.024	0.042	46.553	0.000	0.000	0.000	0.000	0.000	0.000
247	A	440	GLY	0	0.043	0.036	44.352	0.000	0.000	0.000	0.000	0.000	0.000
248	A	441	SER	0	-0.003	-0.003	45.002	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	442	TYR	0	-0.026	-0.016	46.671	0.000	0.000	0.000	0.000	0.000	0.000
250	A	443	SER	0	-0.038	-0.019	49.467	0.000	0.000	0.000	0.000	0.000	0.000
251	A	444	LEU	0	0.018	0.003	50.171	0.000	0.000	0.000	0.000	0.000	0.000
252	A	445	ASN	0	0.021	0.034	53.353	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	446	ILE	0	-0.015	-0.021	52.702	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	447	GLU	-1	-0.861	-0.902	57.342	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	448	ASN	0	-0.020	-0.022	59.603	0.000	0.000	0.000	0.000	0.000	0.000
256	A	449	LEU	0	-0.013	0.011	54.120	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	450	ASP	-1	-0.810	-0.924	57.222	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	451	LYS	1	0.810	0.920	53.397	0.035	0.035	0.000	0.000	0.000	0.000
259	A	452	THR	0	-0.021	-0.022	48.585	0.002	0.002	0.000	0.000	0.000	0.000
260	A	453	TYR	0	-0.048	-0.037	49.187	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	454	VAL	0	-0.003	-0.002	42.625	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	455	VAL	0	-0.017	-0.007	44.995	0.001	0.001	0.000	0.000	0.000	0.000
263	A	456	HIS	0	0.005	-0.005	36.439	0.004	0.004	0.000	0.000	0.000	0.000
264	A	457	TYR	0	-0.019	-0.032	40.198	0.003	0.003	0.000	0.000	0.000	0.000
265	A	458	ASP	-1	-0.871	-0.939	35.751	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	459	GLY	0	0.017	0.010	38.176	0.003	0.003	0.000	0.000	0.000	0.000
267	A	460	GLU	-1	-0.790	-0.875	37.438	0.003	0.003	0.000	0.000	0.000	0.000
268	A	461	TYR	0	-0.019	-0.028	33.325	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	462	LEU	0	-0.009	-0.016	38.304	0.003	0.003	0.000	0.000	0.000	0.000
270	A	463	ASN	0	-0.014	-0.029	34.486	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	464	GLY	0	-0.002	-0.002	37.076	0.004	0.004	0.000	0.000	0.000	0.000
272	A	465	THR	0	-0.081	-0.039	38.040	0.001	0.001	0.000	0.000	0.000	0.000
273	A	466	ASP	-1	-0.798	-0.899	37.834	0.011	0.011	0.000	0.000	0.000	0.000
274	A	467	GLU	-1	-0.821	-0.898	38.083	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	468	VAL	0	-0.034	0.007	36.970	0.003	0.003	0.000	0.000	0.000	0.000
276	A	469	ASP	-1	-0.875	-0.952	39.663	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	470	PHE	0	0.004	-0.010	41.937	0.003	0.003	0.000	0.000	0.000	0.000
278	A	471	ARG	1	0.819	0.885	43.701	0.015	0.015	0.000	0.000	0.000	0.000
279	A	472	THR	0	0.002	0.001	45.622	0.000	0.000	0.000	0.000	0.000	0.000
280	A	473	GLN	0	-0.048	-0.049	48.081	0.001	0.001	0.000	0.000	0.000	0.000
281	A	474	MET	0	0.002	0.015	51.849	0.000	0.000	0.000	0.000	0.000	0.000
282	A	475	VAL	0	-0.002	0.002	54.422	0.000	0.000	0.000	0.000	0.000	0.000
283	A	476	GLY	0	0.038	0.019	58.107	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	477	HIS	0	-0.049	-0.020	60.414	0.001	0.001	0.000	0.000	0.000	0.000
285	A	478	PRO	0	-0.029	-0.025	63.699	0.000	0.000	0.000	0.000	0.000	0.000
286	A	479	GLU	-1	-0.808	-0.876	65.373	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	480	GLN	0	0.013	0.000	67.008	0.001	0.001	0.000	0.000	0.000	0.000
288	A	481	LEU	0	-0.058	-0.028	70.659	0.001	0.001	0.000	0.000	0.000	0.000
289	A	482	TYR	0	0.002	-0.006	68.150	0.001	0.001	0.000	0.000	0.000	0.000
290	A	483	LYS	1	0.945	0.987	74.751	0.014	0.014	0.000	0.000	0.000	0.000
291	A	484	TYR	0	-0.040	-0.040	77.462	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	485	TYR	0	-0.080	-0.048	71.429	0.000	0.000	0.000	0.000	0.000	0.000
293	A	486	TYR	0	0.018	0.006	67.927	0.000	0.000	0.000	0.000	0.000	0.000
294	A	487	ASP	-1	-0.881	-0.932	67.687	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	488	ARG	1	0.923	0.957	60.198	0.015	0.015	0.000	0.000	0.000	0.000
296	A	489	GLY	0	0.027	0.025	63.712	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	490	TYR	0	-0.032	-0.022	57.358	0.000	0.000	0.000	0.000	0.000	0.000
298	A	491	THR	0	-0.013	-0.039	56.523	0.001	0.001	0.000	0.000	0.000	0.000
299	A	492	LEU	0	-0.042	0.020	53.425	0.000	0.000	0.000	0.000	0.000	0.000
300	A	493	THR	0	0.013	-0.009	50.858	0.001	0.001	0.000	0.000	0.000	0.000
301	A	494	TRP	0	-0.047	-0.012	43.968	0.000	0.000	0.000	0.000	0.000	0.000
302	A	495	ASP	-1	-0.713	-0.811	45.984	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	496	ASN	0	-0.031	-0.021	40.670	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	497	GLY	0	0.077	0.033	39.786	0.002	0.002	0.000	0.000	0.000	0.000
305	A	498	LEU	0	-0.068	-0.021	33.562	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	499	VAL	0	0.038	0.021	35.948	0.004	0.004	0.000	0.000	0.000	0.000
307	A	500	LEU	0	-0.071	-0.040	33.559	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	501	TYR	0	-0.047	-0.023	33.418	0.006	0.006	0.000	0.000	0.000	0.000
309	A	502	SER	0	0.006	-0.012	35.667	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	503	ASN	0	-0.042	0.013	36.609	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:194:GLY)