FMO DATABASE

FMODB ID: 981Y2

Calculation Name: 4MZD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MZD

Chain ID: A

ChEMBL ID:

UniProt ID: Q07596

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:

Apendix: None

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	356
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5826378.742906
FMO2-HF: Nuclear repulsion	5690483.524489
FMO2-HF: Total energy	-135895.218417
FMO2-MP2: Total energy	-136297.070608

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:224:SER)

Summations of interaction energy for fragment #1(A:224:SER)

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.
-19.329	-18.792	7.897	-4.474	-3.96	-0.053

Interaction energy analysis for fragmet #1(A:224:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.032

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	226	ASP	-1	-0.811	-0.899	1.889	-16.762	-16.378	7.897	-4.431	-3.850	-0.053
4	A	227	PHE	0	-0.016	-0.007	4.240	0.783	0.936	0.000	-0.043	-0.110	0.000
5	A	228	TRP	0	0.026	0.005	6.944	0.316	0.316	0.000	0.000	0.000	0.000
6	A	229	ASP	-1	-0.862	-0.924	8.658	0.187	0.187	0.000	0.000	0.000	0.000
7	A	230	TYR	0	-0.010	-0.004	10.694	0.065	0.065	0.000	0.000	0.000	0.000
8	A	231	GLN	0	-0.001	0.012	10.833	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	232	TRP	0	-0.004	-0.019	14.016	0.096	0.096	0.000	0.000	0.000	0.000
10	A	233	ASP	-1	-0.767	-0.895	16.727	-0.330	-0.330	0.000	0.000	0.000	0.000
11	A	234	MET	0	0.003	0.010	13.171	0.069	0.069	0.000	0.000	0.000	0.000
12	A	235	LYS	1	0.810	0.919	12.109	0.182	0.182	0.000	0.000	0.000	0.000
13	A	236	TYR	0	0.002	0.006	15.233	0.053	0.053	0.000	0.000	0.000	0.000
14	A	237	VAL	0	-0.013	-0.002	17.722	0.025	0.025	0.000	0.000	0.000	0.000
15	A	238	THR	0	-0.009	-0.021	14.166	0.028	0.028	0.000	0.000	0.000	0.000
16	A	239	ASN	0	0.004	-0.001	15.864	0.023	0.023	0.000	0.000	0.000	0.000
17	A	240	ASN	0	-0.050	-0.045	13.243	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	241	GLY	0	0.056	0.026	11.414	0.060	0.060	0.000	0.000	0.000	0.000
19	A	242	GLU	-1	-0.849	-0.912	12.326	0.253	0.253	0.000	0.000	0.000	0.000
20	A	243	SER	0	0.023	-0.005	14.867	0.025	0.025	0.000	0.000	0.000	0.000
21	A	244	TYR	0	-0.064	-0.052	10.164	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	245	ALA	0	-0.009	0.009	12.789	0.057	0.057	0.000	0.000	0.000	0.000
23	A	246	LEU	0	-0.044	-0.007	13.919	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	247	TYR	0	-0.107	-0.089	16.179	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	248	GLN	0	0.046	0.035	12.677	0.027	0.027	0.000	0.000	0.000	0.000
26	A	249	PRO	0	-0.017	-0.002	15.112	0.004	0.004	0.000	0.000	0.000	0.000
27	A	250	SER	0	-0.033	-0.035	17.274	0.005	0.005	0.000	0.000	0.000	0.000
28	A	251	LYS	1	0.876	0.908	16.166	0.129	0.129	0.000	0.000	0.000	0.000
29	A	252	LYS	1	0.835	0.923	20.606	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	253	ILE	0	-0.032	0.008	21.289	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	254	SER	0	0.019	-0.018	22.266	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	255	VAL	0	-0.035	-0.017	21.825	0.013	0.013	0.000	0.000	0.000	0.000
33	A	256	GLY	0	0.018	0.004	24.075	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	257	ILE	0	-0.010	-0.009	21.205	0.007	0.007	0.000	0.000	0.000	0.000
35	A	258	ILE	0	-0.028	-0.010	25.879	0.004	0.004	0.000	0.000	0.000	0.000
36	A	259	ASP	-1	-0.761	-0.873	26.435	-0.226	-0.226	0.000	0.000	0.000	0.000
37	A	260	SER	0	-0.002	-0.039	26.597	0.011	0.011	0.000	0.000	0.000	0.000
38	A	261	GLY	0	0.004	0.007	26.508	0.003	0.003	0.000	0.000	0.000	0.000
39	A	262	ILE	0	-0.053	-0.035	19.035	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	263	MET	0	0.010	0.045	19.076	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	264	GLU	-1	-0.917	-0.972	18.917	-0.291	-0.291	0.000	0.000	0.000	0.000
42	A	265	GLU	-1	-0.898	-0.963	18.256	-0.399	-0.399	0.000	0.000	0.000	0.000
43	A	266	HIS	0	0.006	0.000	12.415	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	267	PRO	0	0.028	0.011	10.219	0.034	0.034	0.000	0.000	0.000	0.000
45	A	268	ASP	-1	-0.763	-0.860	9.057	-2.181	-2.181	0.000	0.000	0.000	0.000
46	A	269	LEU	0	-0.021	-0.020	10.939	0.091	0.091	0.000	0.000	0.000	0.000
47	A	270	SER	0	0.043	0.034	13.999	0.106	0.106	0.000	0.000	0.000	0.000
48	A	271	ASN	0	-0.030	-0.018	11.392	0.172	0.172	0.000	0.000	0.000	0.000
49	A	272	SER	0	-0.018	-0.031	14.568	0.061	0.061	0.000	0.000	0.000	0.000
50	A	273	LEU	0	-0.017	0.010	16.490	0.039	0.039	0.000	0.000	0.000	0.000
51	A	274	GLY	0	0.005	0.004	19.900	0.026	0.026	0.000	0.000	0.000	0.000
52	A	275	ASN	0	-0.065	-0.034	22.772	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	276	TYR	0	-0.040	-0.009	26.116	0.011	0.011	0.000	0.000	0.000	0.000
54	A	277	PHE	0	0.063	0.038	26.950	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	278	LYS	1	0.749	0.868	28.887	0.126	0.126	0.000	0.000	0.000	0.000
56	A	279	ASN	0	0.058	0.046	31.611	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	280	LEU	0	-0.088	-0.052	33.245	0.013	0.013	0.000	0.000	0.000	0.000
58	A	281	VAL	0	0.025	0.031	34.086	0.009	0.009	0.000	0.000	0.000	0.000
59	A	282	PRO	0	-0.019	0.004	36.896	0.002	0.002	0.000	0.000	0.000	0.000
60	A	283	LYS	1	0.972	0.967	39.777	0.088	0.088	0.000	0.000	0.000	0.000
61	A	284	GLY	0	-0.010	0.005	40.799	0.005	0.005	0.000	0.000	0.000	0.000
62	A	285	GLY	0	0.013	0.003	39.000	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	286	PHE	0	-0.016	-0.032	39.265	0.009	0.009	0.000	0.000	0.000	0.000
64	A	287	ASP	-1	-0.850	-0.903	41.037	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	288	ASN	0	-0.074	-0.042	43.479	0.005	0.005	0.000	0.000	0.000	0.000
66	A	289	GLU	-1	-0.922	-0.955	41.574	-0.110	-0.110	0.000	0.000	0.000	0.000
67	A	290	GLU	-1	-0.762	-0.867	36.260	-0.150	-0.150	0.000	0.000	0.000	0.000
68	A	291	PRO	0	-0.010	-0.010	39.779	0.001	0.001	0.000	0.000	0.000	0.000
69	A	292	ASP	-1	-0.896	-0.946	36.653	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	293	GLU	-1	-0.753	-0.841	33.928	-0.166	-0.166	0.000	0.000	0.000	0.000
71	A	294	THR	0	0.033	-0.005	35.960	0.011	0.011	0.000	0.000	0.000	0.000
72	A	295	GLY	0	0.006	0.012	37.828	0.008	0.008	0.000	0.000	0.000	0.000
73	A	296	ASN	0	-0.002	0.006	35.309	0.007	0.007	0.000	0.000	0.000	0.000
74	A	297	PRO	0	0.040	0.008	35.110	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	298	SER	0	0.015	-0.021	31.841	0.002	0.002	0.000	0.000	0.000	0.000
76	A	299	ASP	-1	-0.826	-0.879	30.592	-0.190	-0.190	0.000	0.000	0.000	0.000
77	A	300	ILE	0	-0.015	-0.006	25.708	0.007	0.007	0.000	0.000	0.000	0.000
78	A	301	VAL	0	0.074	0.034	25.343	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	302	ASP	-1	-0.777	-0.836	23.643	-0.302	-0.302	0.000	0.000	0.000	0.000
80	A	303	LYS	1	0.829	0.908	25.453	0.164	0.164	0.000	0.000	0.000	0.000
81	A	304	MET	0	-0.063	-0.010	27.308	0.004	0.004	0.000	0.000	0.000	0.000
82	A	305	GLY	0	0.001	0.022	23.055	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	306	HIS	1	0.843	0.883	22.464	0.226	0.226	0.000	0.000	0.000	0.000
84	A	307	GLY	0	0.018	0.011	23.416	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	308	THR	0	-0.011	-0.043	18.188	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	309	GLU	-1	-0.803	-0.871	18.685	-0.429	-0.429	0.000	0.000	0.000	0.000
87	A	310	VAL	0	-0.064	-0.032	19.261	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	311	ALA	0	0.014	0.000	18.973	0.006	0.006	0.000	0.000	0.000	0.000
89	A	312	GLY	0	0.032	0.016	15.290	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	313	GLN	0	-0.020	-0.022	14.969	0.030	0.030	0.000	0.000	0.000	0.000
91	A	314	ILE	0	-0.030	-0.008	16.833	0.042	0.042	0.000	0.000	0.000	0.000
92	A	315	THR	0	-0.018	-0.025	14.490	0.061	0.061	0.000	0.000	0.000	0.000
93	A	316	ALA	0	0.038	0.060	11.396	0.008	0.008	0.000	0.000	0.000	0.000
94	A	317	ASN	0	-0.028	-0.035	7.397	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	318	GLY	0	0.027	0.035	6.309	0.123	0.123	0.000	0.000	0.000	0.000
96	A	319	ASN	0	-0.032	-0.013	5.456	-1.922	-1.922	0.000	0.000	0.000	0.000
97	A	320	ILE	0	-0.044	0.001	6.548	0.222	0.222	0.000	0.000	0.000	0.000
98	A	321	LEU	0	-0.028	-0.021	6.673	-0.127	-0.127	0.000	0.000	0.000	0.000
99	A	322	GLY	0	0.053	0.044	9.993	0.088	0.088	0.000	0.000	0.000	0.000
100	A	323	VAL	0	-0.026	-0.002	12.948	0.054	0.054	0.000	0.000	0.000	0.000
101	A	324	ALA	0	-0.067	-0.030	15.244	0.073	0.073	0.000	0.000	0.000	0.000
102	A	325	PRO	0	-0.007	0.003	10.079	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	326	GLY	0	0.013	0.008	12.220	0.099	0.099	0.000	0.000	0.000	0.000
104	A	327	ILE	0	-0.039	-0.008	13.339	0.066	0.066	0.000	0.000	0.000	0.000
105	A	328	THR	0	-0.010	-0.005	17.039	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	329	VAL	0	-0.022	-0.012	18.992	0.011	0.011	0.000	0.000	0.000	0.000
107	A	330	ASN	0	0.017	-0.002	21.388	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	331	ILE	0	0.005	0.009	22.202	0.000	0.000	0.000	0.000	0.000	0.000
109	A	332	TYR	0	-0.046	-0.065	26.331	0.013	0.013	0.000	0.000	0.000	0.000
110	A	333	ARG	1	0.743	0.850	28.966	0.176	0.176	0.000	0.000	0.000	0.000
111	A	334	VAL	0	-0.025	-0.018	30.547	0.015	0.015	0.000	0.000	0.000	0.000
112	A	335	PHE	0	0.009	0.011	31.133	0.008	0.008	0.000	0.000	0.000	0.000
113	A	336	GLY	0	0.036	0.027	32.084	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	337	GLU	-1	-0.918	-0.982	31.555	-0.208	-0.208	0.000	0.000	0.000	0.000
115	A	338	ASN	0	-0.043	-0.023	33.135	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	339	LEU	0	-0.064	-0.031	35.067	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	340	SER	0	0.001	-0.023	35.422	0.002	0.002	0.000	0.000	0.000	0.000
118	A	341	LYS	1	0.799	0.888	37.544	0.101	0.101	0.000	0.000	0.000	0.000
119	A	342	SER	0	-0.009	-0.039	39.157	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	343	GLU	-1	-0.856	-0.898	40.192	-0.083	-0.083	0.000	0.000	0.000	0.000
121	A	344	TRP	0	0.060	0.024	36.510	0.001	0.001	0.000	0.000	0.000	0.000
122	A	345	VAL	0	0.035	0.021	34.660	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	346	ALA	0	-0.024	-0.016	36.335	0.002	0.002	0.000	0.000	0.000	0.000
124	A	347	ARG	1	0.753	0.843	38.356	0.096	0.096	0.000	0.000	0.000	0.000
125	A	348	ALA	0	0.024	0.015	32.865	0.002	0.002	0.000	0.000	0.000	0.000
126	A	349	ILE	0	-0.007	-0.005	33.593	0.000	0.000	0.000	0.000	0.000	0.000
127	A	350	ARG	1	0.853	0.925	34.646	0.061	0.061	0.000	0.000	0.000	0.000
128	A	351	ARG	1	0.808	0.890	33.070	0.080	0.080	0.000	0.000	0.000	0.000
129	A	352	ALA	0	0.052	0.026	30.122	0.002	0.002	0.000	0.000	0.000	0.000
130	A	353	ALA	0	0.020	0.008	31.243	0.004	0.004	0.000	0.000	0.000	0.000
131	A	354	ASP	-1	-0.868	-0.899	33.626	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	355	ASP	-1	-0.812	-0.864	30.227	-0.081	-0.081	0.000	0.000	0.000	0.000
133	A	356	GLY	0	-0.005	0.004	29.802	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	357	ASN	0	0.011	0.029	26.557	0.000	0.000	0.000	0.000	0.000	0.000
135	A	358	LYS	1	0.864	0.951	27.594	0.040	0.040	0.000	0.000	0.000	0.000
136	A	359	VAL	0	-0.002	0.013	25.441	0.007	0.007	0.000	0.000	0.000	0.000
137	A	360	ILE	0	-0.008	0.007	27.083	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	361	ASN	0	0.037	0.032	24.869	0.008	0.008	0.000	0.000	0.000	0.000
139	A	362	ILE	0	0.009	-0.001	27.304	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	363	SER	0	0.006	0.008	25.298	0.013	0.013	0.000	0.000	0.000	0.000
141	A	364	ALA	0	0.014	-0.001	28.357	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	365	GLY	0	0.020	0.005	31.912	0.008	0.008	0.000	0.000	0.000	0.000
143	A	366	GLN	0	0.025	0.020	35.597	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	367	TYR	0	-0.036	-0.029	38.023	0.006	0.006	0.000	0.000	0.000	0.000
145	A	368	LEU	0	-0.055	-0.016	41.974	0.000	0.000	0.000	0.000	0.000	0.000
146	A	369	MET	0	-0.009	0.006	45.031	0.002	0.002	0.000	0.000	0.000	0.000
147	A	370	ILE	0	-0.025	-0.021	46.769	0.001	0.001	0.000	0.000	0.000	0.000
148	A	371	SER	0	0.007	0.007	49.743	0.002	0.002	0.000	0.000	0.000	0.000
149	A	372	GLY	0	0.079	0.037	53.147	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	373	SER	0	-0.054	-0.032	55.486	0.000	0.000	0.000	0.000	0.000	0.000
151	A	374	TYR	0	0.003	-0.022	48.846	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	375	ASP	-1	-0.836	-0.930	55.410	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	376	ASP	-1	-0.788	-0.850	55.179	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	377	GLY	0	-0.025	-0.007	58.254	0.002	0.002	0.000	0.000	0.000	0.000
155	A	378	THR	0	-0.048	-0.026	54.916	0.001	0.001	0.000	0.000	0.000	0.000
156	A	379	ASN	0	-0.002	-0.027	52.033	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	380	ASP	-1	-0.682	-0.811	47.232	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	381	TYR	0	0.025	0.007	47.820	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	382	GLN	0	0.017	0.004	48.639	0.002	0.002	0.000	0.000	0.000	0.000
160	A	383	GLU	-1	-0.721	-0.832	44.026	-0.080	-0.080	0.000	0.000	0.000	0.000
161	A	384	TYR	0	0.019	0.009	43.839	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	385	LEU	0	-0.032	-0.022	44.571	0.001	0.001	0.000	0.000	0.000	0.000
163	A	386	ASN	0	0.018	0.014	43.924	0.005	0.005	0.000	0.000	0.000	0.000
164	A	387	TYR	0	-0.002	-0.026	37.618	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	388	LYS	1	0.927	0.985	40.934	0.042	0.042	0.000	0.000	0.000	0.000
166	A	389	SER	0	0.008	0.010	42.674	0.002	0.002	0.000	0.000	0.000	0.000
167	A	390	ALA	0	-0.004	0.008	38.829	0.002	0.002	0.000	0.000	0.000	0.000
168	A	391	ILE	0	0.011	0.005	37.101	0.000	0.000	0.000	0.000	0.000	0.000
169	A	392	ASN	0	0.025	0.007	38.706	0.001	0.001	0.000	0.000	0.000	0.000
170	A	393	TYR	0	-0.074	-0.055	38.284	0.006	0.006	0.000	0.000	0.000	0.000
171	A	394	ALA	0	0.035	0.011	34.923	0.002	0.002	0.000	0.000	0.000	0.000
172	A	395	THR	0	-0.032	-0.039	36.370	0.002	0.002	0.000	0.000	0.000	0.000
173	A	396	ALA	0	-0.034	-0.013	38.028	0.005	0.005	0.000	0.000	0.000	0.000
174	A	397	LYS	1	0.828	0.927	36.057	0.046	0.046	0.000	0.000	0.000	0.000
175	A	398	GLY	0	-0.004	-0.001	35.493	0.002	0.002	0.000	0.000	0.000	0.000
176	A	399	SER	0	-0.057	-0.055	31.746	0.005	0.005	0.000	0.000	0.000	0.000
177	A	400	ILE	0	-0.021	-0.005	29.407	0.001	0.001	0.000	0.000	0.000	0.000
178	A	401	VAL	0	-0.013	-0.012	30.840	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	402	VAL	0	0.015	0.011	26.757	0.009	0.009	0.000	0.000	0.000	0.000
180	A	403	ALA	0	0.003	-0.002	29.461	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	404	ALA	0	0.031	0.028	28.902	0.006	0.006	0.000	0.000	0.000	0.000
182	A	405	LEU	0	-0.014	-0.002	30.550	0.004	0.004	0.000	0.000	0.000	0.000
183	A	406	GLY	0	-0.008	-0.019	32.410	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	407	ASN	0	-0.037	-0.012	29.590	0.004	0.004	0.000	0.000	0.000	0.000
185	A	408	ASP	-1	-0.759	-0.842	33.723	-0.119	-0.119	0.000	0.000	0.000	0.000
186	A	409	SER	0	-0.014	-0.020	36.184	0.005	0.005	0.000	0.000	0.000	0.000
187	A	410	LEU	0	-0.028	-0.005	37.651	0.008	0.008	0.000	0.000	0.000	0.000
188	A	411	ASN	0	0.056	0.033	39.041	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	412	ILE	0	0.014	-0.012	38.771	0.003	0.003	0.000	0.000	0.000	0.000
190	A	413	GLN	0	-0.028	-0.023	41.563	0.003	0.003	0.000	0.000	0.000	0.000
191	A	414	ASP	-1	-0.828	-0.874	44.220	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	415	ASN	0	0.017	-0.014	46.118	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	416	GLN	0	-0.012	-0.001	48.131	0.000	0.000	0.000	0.000	0.000	0.000
194	A	417	THR	0	0.000	-0.032	44.381	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	418	MET	0	-0.033	0.005	41.596	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	419	ILE	0	-0.016	-0.004	45.872	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	420	ASN	0	-0.007	-0.007	48.512	0.000	0.000	0.000	0.000	0.000	0.000
198	A	421	PHE	0	-0.002	0.002	40.280	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	422	LEU	0	0.021	-0.004	44.810	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	423	LYS	1	0.914	0.953	47.169	0.052	0.052	0.000	0.000	0.000	0.000
201	A	424	ARG	1	0.888	0.969	41.755	0.089	0.089	0.000	0.000	0.000	0.000
202	A	425	PHE	0	-0.073	-0.026	42.294	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	426	ARG	1	0.801	0.880	44.068	0.077	0.077	0.000	0.000	0.000	0.000
204	A	427	SER	0	0.048	0.034	50.089	0.000	0.000	0.000	0.000	0.000	0.000
205	A	428	ILE	0	-0.025	-0.011	50.064	0.002	0.002	0.000	0.000	0.000	0.000
206	A	429	LYS	1	0.849	0.928	54.385	0.045	0.045	0.000	0.000	0.000	0.000
207	A	430	VAL	0	-0.035	-0.018	57.096	0.002	0.002	0.000	0.000	0.000	0.000
208	A	431	PRO	0	0.024	0.000	53.814	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	432	GLY	0	0.061	0.031	52.632	0.002	0.002	0.000	0.000	0.000	0.000
210	A	433	LYS	1	0.834	0.930	44.928	0.051	0.051	0.000	0.000	0.000	0.000
211	A	434	VAL	0	0.021	0.006	44.548	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	435	VAL	0	-0.020	-0.015	42.721	0.002	0.002	0.000	0.000	0.000	0.000
213	A	436	ASP	-1	-0.713	-0.842	37.113	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	437	ALA	0	-0.022	0.019	38.670	0.003	0.003	0.000	0.000	0.000	0.000
215	A	438	PRO	0	0.080	0.020	34.583	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	439	SER	0	-0.008	-0.029	34.220	0.004	0.004	0.000	0.000	0.000	0.000
217	A	440	VAL	0	-0.044	-0.023	35.874	0.004	0.004	0.000	0.000	0.000	0.000
218	A	441	PHE	0	-0.038	-0.019	38.675	0.005	0.005	0.000	0.000	0.000	0.000
219	A	442	GLU	-1	-0.840	-0.920	38.214	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	443	ASP	-1	-0.866	-0.909	37.069	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	444	VAL	0	-0.091	-0.030	33.525	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	445	ILE	0	-0.005	0.001	29.230	0.006	0.006	0.000	0.000	0.000	0.000
223	A	446	ALA	0	0.022	0.013	31.212	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	447	VAL	0	-0.014	-0.007	26.490	0.007	0.007	0.000	0.000	0.000	0.000
225	A	448	GLY	0	0.026	0.019	29.949	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	449	GLY	0	0.018	-0.011	27.353	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	450	ILE	0	0.003	0.009	24.741	0.013	0.013	0.000	0.000	0.000	0.000
228	A	451	ASP	-1	-0.705	-0.861	25.732	-0.120	-0.120	0.000	0.000	0.000	0.000
229	A	452	GLY	0	0.015	-0.006	23.340	0.002	0.002	0.000	0.000	0.000	0.000
230	A	453	TYR	0	-0.106	-0.058	24.069	0.005	0.005	0.000	0.000	0.000	0.000
231	A	454	GLY	0	0.008	0.011	27.035	0.014	0.014	0.000	0.000	0.000	0.000
232	A	455	ASN	0	-0.086	-0.042	28.034	0.014	0.014	0.000	0.000	0.000	0.000
233	A	456	ILE	0	0.020	0.007	29.731	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	457	SER	0	-0.032	-0.023	27.944	0.001	0.001	0.000	0.000	0.000	0.000
235	A	458	ASP	-1	-0.722	-0.827	30.659	-0.132	-0.132	0.000	0.000	0.000	0.000
236	A	459	PHE	0	0.013	0.023	27.255	0.006	0.006	0.000	0.000	0.000	0.000
237	A	460	SER	0	-0.033	-0.009	31.163	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	461	ASN	0	-0.036	-0.022	33.083	0.006	0.006	0.000	0.000	0.000	0.000
239	A	462	ILE	0	0.014	0.010	34.561	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	463	GLY	0	0.033	-0.001	36.463	0.001	0.001	0.000	0.000	0.000	0.000
241	A	464	ALA	0	0.032	0.029	36.691	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	465	ASP	-1	-0.882	-0.933	37.536	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	466	ALA	0	-0.057	-0.009	32.979	0.000	0.000	0.000	0.000	0.000	0.000
244	A	467	ILE	0	-0.032	0.004	27.150	0.008	0.008	0.000	0.000	0.000	0.000
245	A	468	TYR	0	0.034	0.010	28.559	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	469	ALA	0	0.013	0.003	23.014	0.009	0.009	0.000	0.000	0.000	0.000
247	A	470	PRO	0	-0.040	-0.002	20.925	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	471	ALA	0	0.002	0.021	22.477	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	472	GLY	0	0.042	0.023	24.282	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	473	THR	0	-0.063	-0.051	24.913	0.024	0.024	0.000	0.000	0.000	0.000
251	A	474	THR	0	-0.017	-0.027	27.364	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	475	ALA	0	0.004	0.009	30.071	0.005	0.005	0.000	0.000	0.000	0.000
253	A	476	ASN	0	-0.041	-0.049	28.520	0.017	0.017	0.000	0.000	0.000	0.000
254	A	477	PHE	0	0.041	0.025	28.365	0.004	0.004	0.000	0.000	0.000	0.000
255	A	478	LYS	1	0.860	0.907	30.973	0.132	0.132	0.000	0.000	0.000	0.000
256	A	479	LYS	1	0.855	0.946	32.994	0.110	0.110	0.000	0.000	0.000	0.000
257	A	480	TYR	0	-0.020	-0.014	30.908	0.011	0.011	0.000	0.000	0.000	0.000
258	A	481	GLY	0	0.073	0.050	33.615	0.000	0.000	0.000	0.000	0.000	0.000
259	A	482	GLN	0	-0.024	-0.027	29.058	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	483	ASP	-1	-0.815	-0.899	28.968	-0.188	-0.188	0.000	0.000	0.000	0.000
261	A	484	LYS	1	0.860	0.974	29.350	0.115	0.115	0.000	0.000	0.000	0.000
262	A	485	PHE	0	-0.045	-0.027	25.068	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	486	VAL	0	0.044	0.013	23.801	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	487	SER	0	-0.033	-0.043	24.542	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	488	GLN	0	0.004	-0.010	26.385	0.009	0.009	0.000	0.000	0.000	0.000
266	A	489	GLY	0	0.033	0.020	22.526	0.008	0.008	0.000	0.000	0.000	0.000
267	A	490	TYR	0	-0.043	-0.019	22.225	0.000	0.000	0.000	0.000	0.000	0.000
268	A	491	TYR	0	-0.002	0.002	18.626	0.022	0.022	0.000	0.000	0.000	0.000
269	A	492	LEU	0	0.006	0.012	16.859	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	493	LYS	1	0.855	0.931	18.575	0.158	0.158	0.000	0.000	0.000	0.000
271	A	494	ASP	-1	-0.833	-0.902	21.291	-0.155	-0.155	0.000	0.000	0.000	0.000
272	A	495	TRP	0	-0.035	-0.019	21.935	0.012	0.012	0.000	0.000	0.000	0.000
273	A	496	LEU	0	-0.025	0.016	18.495	0.000	0.000	0.000	0.000	0.000	0.000
274	A	497	PHE	0	0.026	0.009	11.195	0.012	0.012	0.000	0.000	0.000	0.000
275	A	498	THR	0	-0.040	-0.032	14.870	-0.050	-0.050	0.000	0.000	0.000	0.000
276	A	499	THR	0	0.045	0.019	13.392	-0.042	-0.042	0.000	0.000	0.000	0.000
277	A	500	THR	0	-0.049	-0.060	15.724	0.093	0.093	0.000	0.000	0.000	0.000
278	A	501	ASN	0	0.001	-0.028	18.395	-0.072	-0.072	0.000	0.000	0.000	0.000
279	A	502	THR	0	0.024	0.008	19.023	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	503	GLY	0	-0.001	0.001	17.061	0.007	0.007	0.000	0.000	0.000	0.000
281	A	504	TRP	0	-0.035	-0.008	11.677	-0.158	-0.158	0.000	0.000	0.000	0.000
282	A	505	TYR	0	-0.020	-0.044	10.090	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	506	GLN	0	-0.056	-0.026	15.552	0.058	0.058	0.000	0.000	0.000	0.000
284	A	507	TYR	0	0.010	0.003	14.857	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	508	VAL	0	-0.008	0.005	19.537	0.034	0.034	0.000	0.000	0.000	0.000
286	A	509	TYR	0	0.012	-0.003	22.255	0.013	0.013	0.000	0.000	0.000	0.000
287	A	510	GLY	0	0.005	0.003	24.777	0.001	0.001	0.000	0.000	0.000	0.000
288	A	511	ASN	0	0.030	-0.018	26.008	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	512	SER	0	-0.070	-0.008	26.324	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	513	PHE	0	0.074	0.010	21.457	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	514	ALA	0	0.003	0.025	21.785	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	515	THR	0	0.000	-0.039	23.676	0.013	0.013	0.000	0.000	0.000	0.000
293	A	516	PRO	0	0.009	0.022	20.376	0.016	0.016	0.000	0.000	0.000	0.000
294	A	517	LYS	1	0.833	0.897	18.177	0.273	0.273	0.000	0.000	0.000	0.000
295	A	518	VAL	0	0.035	0.010	20.596	0.025	0.025	0.000	0.000	0.000	0.000
296	A	519	SER	0	-0.038	-0.043	23.140	0.025	0.025	0.000	0.000	0.000	0.000
297	A	520	GLY	0	0.044	0.016	19.526	0.013	0.013	0.000	0.000	0.000	0.000
298	A	521	ALA	0	0.027	0.016	20.270	0.026	0.026	0.000	0.000	0.000	0.000
299	A	522	LEU	0	-0.014	-0.014	21.104	0.026	0.026	0.000	0.000	0.000	0.000
300	A	523	ALA	0	0.002	0.002	21.537	0.017	0.017	0.000	0.000	0.000	0.000
301	A	524	LEU	0	0.020	0.007	16.961	0.020	0.020	0.000	0.000	0.000	0.000
302	A	525	VAL	0	-0.012	0.006	21.092	0.024	0.024	0.000	0.000	0.000	0.000
303	A	526	VAL	0	-0.042	-0.028	24.503	0.012	0.012	0.000	0.000	0.000	0.000
304	A	527	ASP	-1	-0.802	-0.859	21.791	0.054	0.054	0.000	0.000	0.000	0.000
305	A	528	LYS	1	0.861	0.957	20.928	-0.139	-0.139	0.000	0.000	0.000	0.000
306	A	529	TYR	0	-0.070	-0.056	23.967	0.014	0.014	0.000	0.000	0.000	0.000
307	A	530	GLY	0	0.003	0.018	27.423	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	531	ILE	0	-0.025	-0.009	29.007	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	532	LYS	1	0.941	0.968	31.017	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	533	ASN	0	0.003	-0.009	33.291	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	534	PRO	0	0.092	0.055	33.115	0.003	0.003	0.000	0.000	0.000	0.000
312	A	535	ASN	0	0.100	0.051	34.177	0.003	0.003	0.000	0.000	0.000	0.000
313	A	536	GLN	0	-0.012	-0.003	33.913	0.004	0.004	0.000	0.000	0.000	0.000
314	A	537	LEU	0	0.016	0.018	27.753	0.004	0.004	0.000	0.000	0.000	0.000
315	A	538	LYS	1	0.888	0.925	31.075	0.043	0.043	0.000	0.000	0.000	0.000
316	A	539	ARG	1	0.857	0.920	32.974	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	540	PHE	0	0.000	0.003	26.754	0.002	0.002	0.000	0.000	0.000	0.000
318	A	541	LEU	0	0.047	0.026	26.618	0.005	0.005	0.000	0.000	0.000	0.000
319	A	542	LEU	0	-0.028	-0.003	29.548	0.002	0.002	0.000	0.000	0.000	0.000
320	A	543	MET	0	-0.043	-0.008	32.381	0.001	0.001	0.000	0.000	0.000	0.000
321	A	544	ASN	0	-0.090	-0.054	27.792	0.017	0.017	0.000	0.000	0.000	0.000
322	A	545	SER	0	0.015	-0.004	27.097	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	546	PRO	0	-0.007	0.013	26.142	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	547	GLU	-1	-0.912	-0.954	29.235	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	548	VAL	0	0.013	0.005	27.834	0.006	0.006	0.000	0.000	0.000	0.000
326	A	549	ASN	0	-0.021	-0.014	31.211	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	550	GLY	0	0.020	0.014	34.468	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	551	ASN	0	-0.071	-0.037	32.395	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	552	ARG	1	0.854	0.915	30.922	0.033	0.033	0.000	0.000	0.000	0.000
330	A	553	VAL	0	0.026	0.002	26.237	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	554	LEU	0	-0.025	-0.019	21.395	0.011	0.011	0.000	0.000	0.000	0.000
332	A	555	ASN	0	-0.005	-0.009	21.561	0.000	0.000	0.000	0.000	0.000	0.000
333	A	556	ILE	0	0.016	-0.012	17.572	0.007	0.007	0.000	0.000	0.000	0.000
334	A	557	VAL	0	0.004	0.013	18.489	0.012	0.012	0.000	0.000	0.000	0.000
335	A	558	ASP	-1	-0.887	-0.944	20.838	0.067	0.067	0.000	0.000	0.000	0.000
336	A	559	LEU	0	-0.032	-0.014	23.147	0.003	0.003	0.000	0.000	0.000	0.000
337	A	560	LEU	0	-0.028	-0.015	18.145	0.001	0.001	0.000	0.000	0.000	0.000
338	A	561	ASN	0	0.012	0.008	22.113	0.020	0.020	0.000	0.000	0.000	0.000
339	A	562	GLY	0	-0.027	-0.002	24.832	0.000	0.000	0.000	0.000	0.000	0.000
340	A	563	LYS	1	0.910	0.953	27.921	-0.060	-0.060	0.000	0.000	0.000	0.000
341	A	564	ASN	0	-0.054	-0.027	30.424	0.005	0.005	0.000	0.000	0.000	0.000
342	A	565	LYS	1	1.009	1.004	31.843	-0.080	-0.080	0.000	0.000	0.000	0.000
343	A	566	ALA	0	0.007	-0.002	33.772	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	635	ALA	0	0.054	0.028	48.135	0.001	0.001	0.000	0.000	0.000	0.000
345	A	636	ASN	0	-0.013	-0.010	45.569	0.002	0.002	0.000	0.000	0.000	0.000
346	A	637	ASN	0	-0.002	-0.019	42.820	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	638	ARG	1	0.866	0.893	35.672	0.126	0.126	0.000	0.000	0.000	0.000
348	A	639	ASN	0	0.009	0.026	39.496	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	640	SER	0	0.041	0.030	42.199	0.005	0.005	0.000	0.000	0.000	0.000
350	A	641	ARG	1	0.785	0.857	44.078	0.058	0.058	0.000	0.000	0.000	0.000
351	A	642	GLY	0	-0.002	0.002	44.024	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	643	ALA	0	-0.029	-0.010	40.959	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	644	VAL	0	-0.078	-0.020	35.336	0.000	0.000	0.000	0.000	0.000	0.000
354	A	645	SER	0	0.027	0.001	34.876	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	646	VAL	0	0.060	0.026	29.314	0.006	0.006	0.000	0.000	0.000	0.000
356	A	647	ARG	1	0.822	0.909	28.127	0.121	0.121	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:224:SER)