FMO DATABASE

FMODB ID: 3J1NL

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5808791.787142
FMO2-HF: Nuclear repulsion	5672897.365122
FMO2-HF: Total energy	-135894.42202
FMO2-MP2: Total energy	-136296.182425

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.
-7.305	-4.948	-0.01	-1.106	-1.241	-0.003

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 : 0.001 / q_NPA : -0.019

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	-0.860	-0.917	3.498	-5.299	-3.031	-0.009	-1.103	-1.156	-0.003
4	A	227	PHE	0	-0.008	-0.013	4.937	0.760	0.849	-0.001	-0.003	-0.085	0.000
5	A	228	TRP	0	0.032	0.018	7.153	0.282	0.282	0.000	0.000	0.000	0.000
6	A	229	ASP	-1	-0.923	-0.966	8.929	0.162	0.162	0.000	0.000	0.000	0.000
7	A	230	TYR	0	-0.075	-0.036	11.269	0.116	0.116	0.000	0.000	0.000	0.000
8	A	231	GLN	0	-0.016	-0.002	10.522	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	232	TRP	0	-0.010	-0.011	14.052	0.089	0.089	0.000	0.000	0.000	0.000
10	A	233	ASP	-1	-0.805	-0.910	16.769	-0.223	-0.223	0.000	0.000	0.000	0.000
11	A	234	MET	0	0.010	0.010	12.738	0.068	0.068	0.000	0.000	0.000	0.000
12	A	235	LYS	1	0.904	0.970	11.998	0.109	0.109	0.000	0.000	0.000	0.000
13	A	236	TYR	0	-0.010	0.003	15.142	0.044	0.044	0.000	0.000	0.000	0.000
14	A	237	VAL	0	0.004	0.002	17.385	0.019	0.019	0.000	0.000	0.000	0.000
15	A	238	THR	0	-0.022	-0.015	13.710	0.032	0.032	0.000	0.000	0.000	0.000
16	A	239	ASN	0	0.016	0.012	15.844	0.023	0.023	0.000	0.000	0.000	0.000
17	A	240	ASN	0	-0.054	-0.047	12.637	0.029	0.029	0.000	0.000	0.000	0.000
18	A	241	GLY	0	0.044	0.020	11.080	0.064	0.064	0.000	0.000	0.000	0.000
19	A	242	GLU	-1	-0.884	-0.938	11.976	0.323	0.323	0.000	0.000	0.000	0.000
20	A	243	SER	0	0.001	-0.024	14.523	0.023	0.023	0.000	0.000	0.000	0.000
21	A	244	TYR	0	-0.068	-0.043	9.923	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	245	ALA	0	-0.012	0.001	12.205	0.052	0.052	0.000	0.000	0.000	0.000
23	A	246	LEU	0	-0.049	-0.012	13.120	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	247	TYR	0	-0.113	-0.089	15.399	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	248	GLN	0	0.028	0.022	12.500	0.057	0.057	0.000	0.000	0.000	0.000
26	A	249	PRO	0	-0.017	0.001	14.547	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	250	SER	0	-0.047	-0.046	17.094	0.019	0.019	0.000	0.000	0.000	0.000
28	A	251	LYS	1	0.993	0.973	15.703	-0.129	-0.129	0.000	0.000	0.000	0.000
29	A	252	LYS	1	0.896	0.944	20.764	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	253	ILE	0	-0.055	0.005	20.556	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	254	SER	0	0.024	-0.014	21.746	0.003	0.003	0.000	0.000	0.000	0.000
32	A	255	VAL	0	-0.037	-0.010	21.320	0.005	0.005	0.000	0.000	0.000	0.000
33	A	256	GLY	0	-0.004	0.005	23.451	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	257	ILE	0	-0.012	-0.016	20.845	0.004	0.004	0.000	0.000	0.000	0.000
35	A	258	ILE	0	-0.031	-0.010	25.491	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	259	ASP	-1	-0.773	-0.878	26.158	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	260	SER	0	0.001	-0.028	26.889	0.009	0.009	0.000	0.000	0.000	0.000
38	A	261	GLY	0	0.011	0.019	26.647	0.000	0.000	0.000	0.000	0.000	0.000
39	A	262	ILE	0	-0.042	-0.034	19.157	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	263	MET	0	0.011	0.026	19.229	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	264	GLU	-1	-0.935	-0.980	19.174	-0.185	-0.185	0.000	0.000	0.000	0.000
42	A	265	GLU	-1	-0.898	-0.958	18.056	-0.289	-0.289	0.000	0.000	0.000	0.000
43	A	266	HIS	0	-0.016	-0.009	12.599	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	267	PRO	0	0.024	0.016	10.617	0.034	0.034	0.000	0.000	0.000	0.000
45	A	268	ASP	-1	-0.772	-0.857	9.102	-1.599	-1.599	0.000	0.000	0.000	0.000
46	A	269	LEU	0	-0.017	-0.033	11.207	0.102	0.102	0.000	0.000	0.000	0.000
47	A	270	SER	0	0.075	0.058	14.563	0.054	0.054	0.000	0.000	0.000	0.000
48	A	271	ASN	0	-0.065	-0.042	11.563	0.053	0.053	0.000	0.000	0.000	0.000
49	A	272	SER	0	-0.061	-0.044	14.423	0.062	0.062	0.000	0.000	0.000	0.000
50	A	273	LEU	0	-0.018	0.004	16.223	0.023	0.023	0.000	0.000	0.000	0.000
51	A	274	GLY	0	-0.015	-0.008	19.709	0.026	0.026	0.000	0.000	0.000	0.000
52	A	275	ASN	0	-0.033	-0.020	22.533	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	276	TYR	0	-0.064	-0.024	25.893	0.005	0.005	0.000	0.000	0.000	0.000
54	A	277	PHE	0	0.039	0.017	26.795	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	278	LYS	1	0.861	0.928	28.906	0.059	0.059	0.000	0.000	0.000	0.000
56	A	279	ASN	0	0.026	0.026	31.407	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	280	LEU	0	-0.096	-0.062	33.171	0.009	0.009	0.000	0.000	0.000	0.000
58	A	281	VAL	0	0.015	0.029	34.177	0.005	0.005	0.000	0.000	0.000	0.000
59	A	282	PRO	0	-0.024	0.000	36.861	0.001	0.001	0.000	0.000	0.000	0.000
60	A	283	LYS	1	0.982	0.971	39.907	0.058	0.058	0.000	0.000	0.000	0.000
61	A	284	GLY	0	-0.003	0.005	41.133	0.004	0.004	0.000	0.000	0.000	0.000
62	A	285	GLY	0	0.003	0.007	39.034	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	286	PHE	0	-0.063	-0.051	39.284	0.007	0.007	0.000	0.000	0.000	0.000
64	A	287	ASP	-1	-0.835	-0.913	41.016	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	288	ASN	0	-0.078	-0.050	43.762	0.000	0.000	0.000	0.000	0.000	0.000
66	A	289	GLU	-1	-0.948	-0.961	41.935	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	290	GLU	-1	-0.771	-0.884	36.561	-0.107	-0.107	0.000	0.000	0.000	0.000
68	A	291	PRO	0	-0.019	-0.015	40.326	0.002	0.002	0.000	0.000	0.000	0.000
69	A	292	ASP	-1	-0.873	-0.930	36.538	-0.106	-0.106	0.000	0.000	0.000	0.000
70	A	293	GLU	-1	-0.839	-0.893	34.566	-0.114	-0.114	0.000	0.000	0.000	0.000
71	A	294	THR	0	0.053	0.006	36.472	0.009	0.009	0.000	0.000	0.000	0.000
72	A	295	GLY	0	-0.013	0.000	38.009	0.006	0.006	0.000	0.000	0.000	0.000
73	A	296	ASN	0	-0.022	-0.004	35.675	0.007	0.007	0.000	0.000	0.000	0.000
74	A	297	PRO	0	0.030	0.012	35.257	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	298	SER	0	0.010	-0.022	32.036	0.002	0.002	0.000	0.000	0.000	0.000
76	A	299	ASP	-1	-0.905	-0.925	30.714	-0.128	-0.128	0.000	0.000	0.000	0.000
77	A	300	ILE	0	-0.002	-0.006	25.592	0.004	0.004	0.000	0.000	0.000	0.000
78	A	301	VAL	0	0.088	0.044	25.994	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	302	ASP	-1	-0.763	-0.832	23.979	-0.215	-0.215	0.000	0.000	0.000	0.000
80	A	303	LYS	1	0.901	0.932	25.999	0.113	0.113	0.000	0.000	0.000	0.000
81	A	304	MET	0	-0.080	-0.022	27.679	0.004	0.004	0.000	0.000	0.000	0.000
82	A	305	GLY	0	0.043	0.030	23.645	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	306	HIS	1	0.799	0.874	23.022	0.152	0.152	0.000	0.000	0.000	0.000
84	A	307	GLY	0	0.014	0.003	23.563	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	308	THR	0	0.002	-0.024	18.689	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	309	GLU	-1	-0.852	-0.908	18.937	-0.309	-0.309	0.000	0.000	0.000	0.000
87	A	310	VAL	0	-0.071	-0.043	19.209	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	311	ALA	0	0.006	-0.001	18.814	0.009	0.009	0.000	0.000	0.000	0.000
89	A	312	GLY	0	0.042	0.028	15.192	0.006	0.006	0.000	0.000	0.000	0.000
90	A	313	GLN	0	-0.026	-0.029	14.654	0.027	0.027	0.000	0.000	0.000	0.000
91	A	314	ILE	0	-0.046	-0.021	16.494	0.040	0.040	0.000	0.000	0.000	0.000
92	A	315	THR	0	-0.019	-0.031	14.350	0.031	0.031	0.000	0.000	0.000	0.000
93	A	316	ALA	0	0.046	0.058	11.271	0.012	0.012	0.000	0.000	0.000	0.000
94	A	317	ASN	0	-0.033	-0.034	7.500	0.009	0.009	0.000	0.000	0.000	0.000
95	A	318	GLY	0	0.028	0.020	5.982	0.199	0.199	0.000	0.000	0.000	0.000
96	A	319	ASN	0	-0.008	0.002	5.581	-2.000	-2.000	0.000	0.000	0.000	0.000
97	A	320	ILE	0	-0.035	0.008	6.917	0.217	0.217	0.000	0.000	0.000	0.000
98	A	321	LEU	0	-0.037	-0.019	6.064	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	322	GLY	0	0.058	0.037	9.608	0.071	0.071	0.000	0.000	0.000	0.000
100	A	323	VAL	0	-0.019	-0.015	12.434	0.052	0.052	0.000	0.000	0.000	0.000
101	A	324	ALA	0	-0.061	-0.026	14.413	0.069	0.069	0.000	0.000	0.000	0.000
102	A	325	PRO	0	-0.030	-0.005	9.406	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	326	GLY	0	0.001	0.000	11.545	0.109	0.109	0.000	0.000	0.000	0.000
104	A	327	ILE	0	-0.077	-0.023	13.025	0.039	0.039	0.000	0.000	0.000	0.000
105	A	328	THR	0	0.017	0.023	16.487	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	329	VAL	0	-0.006	-0.001	18.643	0.005	0.005	0.000	0.000	0.000	0.000
107	A	330	ASN	0	0.007	0.002	20.973	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	331	ILE	0	0.023	0.021	21.971	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	332	TYR	0	-0.060	-0.074	25.910	0.011	0.011	0.000	0.000	0.000	0.000
110	A	333	ARG	1	0.802	0.900	29.327	0.114	0.114	0.000	0.000	0.000	0.000
111	A	334	VAL	0	-0.027	-0.023	30.503	0.010	0.010	0.000	0.000	0.000	0.000
112	A	335	PHE	0	-0.003	-0.007	30.881	0.006	0.006	0.000	0.000	0.000	0.000
113	A	336	GLY	0	0.041	0.028	32.000	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	337	GLU	-1	-0.924	-0.981	31.855	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	338	ASN	0	-0.017	-0.012	33.523	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	339	LEU	0	-0.069	-0.028	34.788	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	340	SER	0	0.004	-0.009	35.182	0.002	0.002	0.000	0.000	0.000	0.000
118	A	341	LYS	1	0.860	0.922	37.302	0.064	0.064	0.000	0.000	0.000	0.000
119	A	342	SER	0	-0.011	-0.032	38.664	0.000	0.000	0.000	0.000	0.000	0.000
120	A	343	GLU	-1	-0.885	-0.936	39.811	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	344	TRP	0	0.040	0.008	36.551	0.002	0.002	0.000	0.000	0.000	0.000
122	A	345	VAL	0	0.024	0.021	34.203	0.001	0.001	0.000	0.000	0.000	0.000
123	A	346	ALA	0	-0.006	-0.009	35.749	0.003	0.003	0.000	0.000	0.000	0.000
124	A	347	ARG	1	0.820	0.900	37.848	0.057	0.057	0.000	0.000	0.000	0.000
125	A	348	ALA	0	0.031	0.017	32.550	0.003	0.003	0.000	0.000	0.000	0.000
126	A	349	ILE	0	-0.011	-0.001	33.230	0.002	0.002	0.000	0.000	0.000	0.000
127	A	350	ARG	1	0.897	0.945	34.260	0.028	0.028	0.000	0.000	0.000	0.000
128	A	351	ARG	1	0.898	0.957	33.181	0.032	0.032	0.000	0.000	0.000	0.000
129	A	352	ALA	0	0.046	0.028	29.807	0.003	0.003	0.000	0.000	0.000	0.000
130	A	353	ALA	0	0.014	0.005	30.955	0.006	0.006	0.000	0.000	0.000	0.000
131	A	354	ASP	-1	-0.927	-0.941	33.256	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	355	ASP	-1	-0.838	-0.886	30.022	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	356	GLY	0	-0.042	-0.009	29.939	0.004	0.004	0.000	0.000	0.000	0.000
134	A	357	ASN	0	0.012	0.027	26.175	0.006	0.006	0.000	0.000	0.000	0.000
135	A	358	LYS	1	0.918	0.969	27.286	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	359	VAL	0	0.021	0.026	24.793	0.003	0.003	0.000	0.000	0.000	0.000
137	A	360	ILE	0	-0.010	0.003	26.439	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	361	ASN	0	0.050	0.038	24.533	0.008	0.008	0.000	0.000	0.000	0.000
139	A	362	ILE	0	0.012	-0.004	26.804	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	363	SER	0	-0.016	0.006	25.179	0.010	0.010	0.000	0.000	0.000	0.000
141	A	364	ALA	0	0.026	-0.002	28.311	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	365	GLY	0	0.014	0.010	31.826	0.007	0.007	0.000	0.000	0.000	0.000
143	A	366	GLN	0	0.034	0.034	35.373	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	367	TYR	0	-0.047	-0.036	38.007	0.006	0.006	0.000	0.000	0.000	0.000
145	A	368	LEU	0	-0.032	-0.007	41.828	0.000	0.000	0.000	0.000	0.000	0.000
146	A	369	MET	0	0.013	0.017	44.709	0.002	0.002	0.000	0.000	0.000	0.000
147	A	370	ILE	0	-0.022	-0.018	46.442	0.000	0.000	0.000	0.000	0.000	0.000
148	A	371	SER	0	0.014	0.014	49.358	0.002	0.002	0.000	0.000	0.000	0.000
149	A	372	GLY	0	0.060	0.028	52.736	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	373	SER	0	-0.018	-0.020	55.296	0.000	0.000	0.000	0.000	0.000	0.000
151	A	374	TYR	0	0.029	-0.008	48.381	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	375	ASP	-1	-0.835	-0.954	55.095	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	376	ASP	-1	-0.815	-0.883	54.950	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	377	GLY	0	-0.039	-0.019	57.926	0.001	0.001	0.000	0.000	0.000	0.000
155	A	378	THR	0	-0.044	-0.016	54.286	0.001	0.001	0.000	0.000	0.000	0.000
156	A	379	ASN	0	-0.014	-0.029	51.650	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	380	ASP	-1	-0.714	-0.832	46.756	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	381	TYR	0	0.016	0.002	47.400	0.000	0.000	0.000	0.000	0.000	0.000
159	A	382	GLN	0	0.018	0.011	48.174	0.002	0.002	0.000	0.000	0.000	0.000
160	A	383	GLU	-1	-0.759	-0.869	43.502	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	384	TYR	0	0.017	0.012	43.494	0.001	0.001	0.000	0.000	0.000	0.000
162	A	385	LEU	0	-0.028	-0.023	43.938	0.001	0.001	0.000	0.000	0.000	0.000
163	A	386	ASN	0	0.011	0.005	43.699	0.004	0.004	0.000	0.000	0.000	0.000
164	A	387	TYR	0	-0.006	-0.026	37.234	0.000	0.000	0.000	0.000	0.000	0.000
165	A	388	LYS	1	0.944	0.988	40.331	0.017	0.017	0.000	0.000	0.000	0.000
166	A	389	SER	0	-0.022	-0.004	42.026	0.003	0.003	0.000	0.000	0.000	0.000
167	A	390	ALA	0	0.001	0.002	38.379	0.002	0.002	0.000	0.000	0.000	0.000
168	A	391	ILE	0	0.035	0.015	36.414	0.001	0.001	0.000	0.000	0.000	0.000
169	A	392	ASN	0	0.010	0.003	38.149	0.004	0.004	0.000	0.000	0.000	0.000
170	A	393	TYR	0	-0.122	-0.081	38.015	0.004	0.004	0.000	0.000	0.000	0.000
171	A	394	ALA	0	0.041	0.006	34.427	0.003	0.003	0.000	0.000	0.000	0.000
172	A	395	THR	0	0.020	0.007	35.748	0.005	0.005	0.000	0.000	0.000	0.000
173	A	396	ALA	0	-0.053	-0.020	37.273	0.005	0.005	0.000	0.000	0.000	0.000
174	A	397	LYS	1	0.890	0.960	35.689	0.003	0.003	0.000	0.000	0.000	0.000
175	A	398	GLY	0	-0.043	-0.029	34.536	0.004	0.004	0.000	0.000	0.000	0.000
176	A	399	SER	0	-0.062	-0.046	31.119	0.005	0.005	0.000	0.000	0.000	0.000
177	A	400	ILE	0	-0.030	-0.009	29.017	0.000	0.000	0.000	0.000	0.000	0.000
178	A	401	VAL	0	-0.006	-0.006	29.991	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	402	VAL	0	0.023	0.019	26.293	0.006	0.006	0.000	0.000	0.000	0.000
180	A	403	ALA	0	0.000	-0.009	28.954	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	404	ALA	0	0.011	0.011	28.749	0.004	0.004	0.000	0.000	0.000	0.000
182	A	405	LEU	0	-0.023	-0.011	30.339	0.002	0.002	0.000	0.000	0.000	0.000
183	A	406	GLY	0	-0.004	-0.016	32.139	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	407	ASN	0	-0.057	-0.024	29.997	0.004	0.004	0.000	0.000	0.000	0.000
185	A	408	ASP	-1	-0.827	-0.898	33.702	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	409	SER	0	-0.025	-0.020	36.184	0.002	0.002	0.000	0.000	0.000	0.000
187	A	410	LEU	0	-0.043	-0.016	37.705	0.006	0.006	0.000	0.000	0.000	0.000
188	A	411	ASN	0	0.061	0.035	38.913	0.001	0.001	0.000	0.000	0.000	0.000
189	A	412	ILE	0	0.007	-0.017	38.584	0.001	0.001	0.000	0.000	0.000	0.000
190	A	413	GLN	0	-0.029	-0.028	41.422	0.002	0.002	0.000	0.000	0.000	0.000
191	A	414	ASP	-1	-0.870	-0.914	44.180	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	415	ASN	0	0.023	-0.015	46.229	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	416	GLN	0	0.003	0.002	48.042	0.000	0.000	0.000	0.000	0.000	0.000
194	A	417	THR	0	0.010	0.001	44.546	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	418	MET	0	-0.013	0.018	41.339	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	419	ILE	0	-0.018	-0.004	45.735	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	420	ASN	0	-0.006	-0.013	48.567	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	421	PHE	0	-0.003	0.005	40.569	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	422	LEU	0	0.011	-0.006	44.568	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	423	LYS	1	0.921	0.963	47.146	0.033	0.033	0.000	0.000	0.000	0.000
201	A	424	ARG	1	0.914	0.979	42.608	0.061	0.061	0.000	0.000	0.000	0.000
202	A	425	PHE	0	-0.077	-0.032	43.042	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	426	ARG	1	0.796	0.882	43.613	0.049	0.049	0.000	0.000	0.000	0.000
204	A	427	SER	0	0.052	0.035	50.092	0.000	0.000	0.000	0.000	0.000	0.000
205	A	428	ILE	0	-0.047	-0.025	50.070	0.001	0.001	0.000	0.000	0.000	0.000
206	A	429	LYS	1	0.841	0.954	54.440	0.028	0.028	0.000	0.000	0.000	0.000
207	A	430	VAL	0	-0.041	-0.019	57.046	0.001	0.001	0.000	0.000	0.000	0.000
208	A	431	PRO	0	0.010	-0.002	53.437	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	432	GLY	0	0.049	0.019	52.397	0.002	0.002	0.000	0.000	0.000	0.000
210	A	433	LYS	1	0.910	0.957	45.757	0.021	0.021	0.000	0.000	0.000	0.000
211	A	434	VAL	0	0.000	-0.006	44.083	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	435	VAL	0	-0.022	-0.011	42.274	0.002	0.002	0.000	0.000	0.000	0.000
213	A	436	ASP	-1	-0.727	-0.856	36.803	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	437	ALA	0	-0.027	0.005	38.531	0.003	0.003	0.000	0.000	0.000	0.000
215	A	438	PRO	0	0.050	-0.001	34.469	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	439	SER	0	0.014	-0.015	34.093	0.004	0.004	0.000	0.000	0.000	0.000
217	A	440	VAL	0	-0.013	-0.010	35.576	0.003	0.003	0.000	0.000	0.000	0.000
218	A	441	PHE	0	-0.066	-0.029	38.242	0.003	0.003	0.000	0.000	0.000	0.000
219	A	442	GLU	-1	-0.829	-0.913	37.832	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	443	ASP	-1	-0.952	-0.979	37.090	0.002	0.002	0.000	0.000	0.000	0.000
221	A	444	VAL	0	-0.104	-0.035	32.989	0.001	0.001	0.000	0.000	0.000	0.000
222	A	445	ILE	0	-0.023	-0.010	28.960	0.004	0.004	0.000	0.000	0.000	0.000
223	A	446	ALA	0	0.032	0.019	30.998	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	447	VAL	0	-0.009	-0.005	26.174	0.006	0.006	0.000	0.000	0.000	0.000
225	A	448	GLY	0	0.012	0.013	29.620	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	449	GLY	0	0.016	-0.007	27.276	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	450	ILE	0	-0.007	0.016	24.720	0.008	0.008	0.000	0.000	0.000	0.000
228	A	451	ASP	-1	-0.780	-0.916	25.697	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	452	GLY	0	0.009	-0.011	23.211	0.008	0.008	0.000	0.000	0.000	0.000
230	A	453	TYR	0	-0.117	-0.059	23.991	0.007	0.007	0.000	0.000	0.000	0.000
231	A	454	GLY	0	-0.001	0.015	26.457	0.010	0.010	0.000	0.000	0.000	0.000
232	A	455	ASN	0	-0.010	0.006	27.489	0.011	0.011	0.000	0.000	0.000	0.000
233	A	456	ILE	0	-0.008	-0.007	29.590	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	457	SER	0	-0.030	-0.027	28.009	0.001	0.001	0.000	0.000	0.000	0.000
235	A	458	ASP	-1	-0.773	-0.872	30.687	-0.091	-0.091	0.000	0.000	0.000	0.000
236	A	459	PHE	0	-0.008	0.006	27.567	0.005	0.005	0.000	0.000	0.000	0.000
237	A	460	SER	0	-0.014	0.000	31.091	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	461	ASN	0	-0.028	-0.014	33.054	0.003	0.003	0.000	0.000	0.000	0.000
239	A	462	ILE	0	0.014	0.011	34.440	0.000	0.000	0.000	0.000	0.000	0.000
240	A	463	GLY	0	0.020	-0.010	35.826	0.001	0.001	0.000	0.000	0.000	0.000
241	A	464	ALA	0	0.002	0.004	36.232	0.001	0.001	0.000	0.000	0.000	0.000
242	A	465	ASP	-1	-0.917	-0.954	37.061	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	466	ALA	0	-0.078	-0.031	32.551	0.001	0.001	0.000	0.000	0.000	0.000
244	A	467	ILE	0	-0.056	-0.018	26.876	0.006	0.006	0.000	0.000	0.000	0.000
245	A	468	TYR	0	0.039	0.016	28.282	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	469	ALA	0	0.009	-0.004	22.766	0.010	0.010	0.000	0.000	0.000	0.000
247	A	470	PRO	0	-0.042	-0.011	20.723	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	471	ALA	0	0.013	0.020	22.473	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	472	GLY	0	0.044	0.028	24.620	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	473	THR	0	-0.009	-0.004	25.189	0.017	0.017	0.000	0.000	0.000	0.000
251	A	474	THR	0	-0.036	-0.046	27.911	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	475	ALA	0	0.017	0.008	30.584	0.003	0.003	0.000	0.000	0.000	0.000
253	A	476	ASN	0	-0.054	-0.058	28.520	0.013	0.013	0.000	0.000	0.000	0.000
254	A	477	PHE	0	0.016	0.016	29.070	0.003	0.003	0.000	0.000	0.000	0.000
255	A	478	LYS	1	0.922	0.951	31.289	0.098	0.098	0.000	0.000	0.000	0.000
256	A	479	LYS	1	0.899	0.973	34.343	0.077	0.077	0.000	0.000	0.000	0.000
257	A	480	TYR	0	-0.034	-0.031	31.612	0.007	0.007	0.000	0.000	0.000	0.000
258	A	481	GLY	0	0.061	0.049	34.105	0.000	0.000	0.000	0.000	0.000	0.000
259	A	482	GLN	0	0.016	-0.007	29.737	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	483	ASP	-1	-0.844	-0.919	29.782	-0.147	-0.147	0.000	0.000	0.000	0.000
261	A	484	LYS	1	0.862	0.951	29.892	0.087	0.087	0.000	0.000	0.000	0.000
262	A	485	PHE	0	-0.049	-0.016	25.704	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	486	VAL	0	0.044	0.009	24.493	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	487	SER	0	-0.026	-0.018	25.160	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	488	GLN	0	0.007	-0.013	26.611	0.004	0.004	0.000	0.000	0.000	0.000
266	A	489	GLY	0	0.028	0.022	23.311	0.006	0.006	0.000	0.000	0.000	0.000
267	A	490	TYR	0	-0.046	-0.020	23.000	0.002	0.002	0.000	0.000	0.000	0.000
268	A	491	TYR	0	-0.005	0.002	19.177	0.017	0.017	0.000	0.000	0.000	0.000
269	A	492	LEU	0	-0.007	0.006	17.374	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	493	LYS	1	0.921	0.956	19.172	0.111	0.111	0.000	0.000	0.000	0.000
271	A	494	ASP	-1	-0.825	-0.892	21.693	-0.118	-0.118	0.000	0.000	0.000	0.000
272	A	495	TRP	0	-0.054	-0.032	22.362	0.009	0.009	0.000	0.000	0.000	0.000
273	A	496	LEU	0	-0.020	0.003	18.686	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	497	PHE	0	0.017	0.011	11.686	0.020	0.020	0.000	0.000	0.000	0.000
275	A	498	THR	0	-0.024	-0.018	15.396	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	499	THR	0	0.034	0.017	13.629	-0.033	-0.033	0.000	0.000	0.000	0.000
277	A	500	THR	0	-0.015	-0.039	16.080	0.075	0.075	0.000	0.000	0.000	0.000
278	A	501	ASN	0	-0.008	-0.019	18.628	-0.059	-0.059	0.000	0.000	0.000	0.000
279	A	502	THR	0	0.025	0.013	19.217	0.000	0.000	0.000	0.000	0.000	0.000
280	A	503	GLY	0	-0.007	-0.002	17.063	0.002	0.002	0.000	0.000	0.000	0.000
281	A	504	TRP	0	-0.027	-0.007	11.915	-0.131	-0.131	0.000	0.000	0.000	0.000
282	A	505	TYR	0	-0.026	-0.056	10.511	-0.054	-0.054	0.000	0.000	0.000	0.000
283	A	506	GLN	0	-0.001	0.005	15.983	0.030	0.030	0.000	0.000	0.000	0.000
284	A	507	TYR	0	-0.010	-0.007	16.061	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	508	VAL	0	-0.007	0.005	20.261	0.026	0.026	0.000	0.000	0.000	0.000
286	A	509	TYR	0	0.001	-0.005	22.880	0.009	0.009	0.000	0.000	0.000	0.000
287	A	510	GLY	0	0.024	0.014	25.301	0.001	0.001	0.000	0.000	0.000	0.000
288	A	511	ASN	0	0.030	-0.023	25.784	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	512	SER	0	-0.026	-0.015	25.232	0.009	0.009	0.000	0.000	0.000	0.000
290	A	513	PHE	0	0.026	-0.001	21.309	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	514	ALA	0	0.009	0.026	21.493	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	515	THR	0	0.013	-0.026	23.354	0.014	0.014	0.000	0.000	0.000	0.000
293	A	516	PRO	0	0.016	0.021	20.175	0.016	0.016	0.000	0.000	0.000	0.000
294	A	517	LYS	1	0.851	0.923	17.947	0.190	0.190	0.000	0.000	0.000	0.000
295	A	518	VAL	0	0.031	0.011	20.298	0.025	0.025	0.000	0.000	0.000	0.000
296	A	519	SER	0	-0.045	-0.044	22.710	0.021	0.021	0.000	0.000	0.000	0.000
297	A	520	GLY	0	0.044	0.016	18.966	0.014	0.014	0.000	0.000	0.000	0.000
298	A	521	ALA	0	0.024	0.016	19.798	0.027	0.027	0.000	0.000	0.000	0.000
299	A	522	LEU	0	-0.012	-0.017	20.661	0.022	0.022	0.000	0.000	0.000	0.000
300	A	523	ALA	0	0.011	0.007	20.911	0.013	0.013	0.000	0.000	0.000	0.000
301	A	524	LEU	0	0.019	0.008	16.368	0.018	0.018	0.000	0.000	0.000	0.000
302	A	525	VAL	0	-0.005	0.012	20.479	0.019	0.019	0.000	0.000	0.000	0.000
303	A	526	VAL	0	-0.050	-0.031	23.849	0.006	0.006	0.000	0.000	0.000	0.000
304	A	527	ASP	-1	-0.798	-0.859	21.035	0.146	0.146	0.000	0.000	0.000	0.000
305	A	528	LYS	1	0.932	0.992	21.542	-0.190	-0.190	0.000	0.000	0.000	0.000
306	A	529	TYR	0	-0.095	-0.076	23.445	0.005	0.005	0.000	0.000	0.000	0.000
307	A	530	GLY	0	-0.012	0.013	26.691	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	531	ILE	0	-0.056	-0.026	28.318	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	532	LYS	1	0.966	0.971	30.097	-0.065	-0.065	0.000	0.000	0.000	0.000
310	A	533	ASN	0	-0.009	-0.006	32.708	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	534	PRO	0	0.110	0.059	32.514	0.004	0.004	0.000	0.000	0.000	0.000
312	A	535	ASN	0	0.064	0.027	33.589	0.003	0.003	0.000	0.000	0.000	0.000
313	A	536	GLN	0	-0.009	-0.025	33.468	0.004	0.004	0.000	0.000	0.000	0.000
314	A	537	LEU	0	0.009	0.019	27.329	0.003	0.003	0.000	0.000	0.000	0.000
315	A	538	LYS	1	0.942	0.972	30.591	0.007	0.007	0.000	0.000	0.000	0.000
316	A	539	ARG	1	0.890	0.949	32.400	-0.032	-0.032	0.000	0.000	0.000	0.000
317	A	540	PHE	0	0.005	0.004	26.378	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	541	LEU	0	0.050	0.025	26.261	0.004	0.004	0.000	0.000	0.000	0.000
319	A	542	LEU	0	-0.041	-0.016	29.178	0.001	0.001	0.000	0.000	0.000	0.000
320	A	543	MET	0	-0.062	-0.031	31.880	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	544	ASN	0	-0.073	-0.039	27.631	0.010	0.010	0.000	0.000	0.000	0.000
322	A	545	SER	0	-0.001	-0.006	27.127	0.002	0.002	0.000	0.000	0.000	0.000
323	A	546	PRO	0	-0.009	0.019	26.319	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	547	GLU	-1	-0.922	-0.962	29.468	0.005	0.005	0.000	0.000	0.000	0.000
325	A	548	VAL	0	-0.001	0.001	27.573	0.006	0.006	0.000	0.000	0.000	0.000
326	A	549	ASN	0	-0.054	-0.039	31.005	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	550	GLY	0	0.054	0.024	34.282	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	551	ASN	0	-0.033	-0.011	32.112	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	552	ARG	1	0.944	0.989	30.684	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	553	VAL	0	0.011	0.001	26.102	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	554	LEU	0	-0.005	-0.009	20.921	0.011	0.011	0.000	0.000	0.000	0.000
332	A	555	ASN	0	0.027	0.017	21.917	0.008	0.008	0.000	0.000	0.000	0.000
333	A	556	ILE	0	0.022	-0.002	17.150	0.007	0.007	0.000	0.000	0.000	0.000
334	A	557	VAL	0	0.025	0.022	18.324	0.013	0.013	0.000	0.000	0.000	0.000
335	A	558	ASP	-1	-0.880	-0.941	20.578	0.099	0.099	0.000	0.000	0.000	0.000
336	A	559	LEU	0	-0.067	-0.029	22.698	0.000	0.000	0.000	0.000	0.000	0.000
337	A	560	LEU	0	-0.024	-0.024	17.864	0.001	0.001	0.000	0.000	0.000	0.000
338	A	561	ASN	0	0.003	0.007	22.452	0.017	0.017	0.000	0.000	0.000	0.000
339	A	562	GLY	0	-0.024	0.006	24.659	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	563	LYS	1	0.943	0.975	27.706	-0.088	-0.088	0.000	0.000	0.000	0.000
341	A	564	ASN	0	-0.072	-0.028	30.240	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	565	LYS	1	1.011	0.999	32.055	-0.094	-0.094	0.000	0.000	0.000	0.000
343	A	566	ALA	0	-0.017	0.000	33.392	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	635	ALA	0	0.016	-0.004	48.582	0.001	0.001	0.000	0.000	0.000	0.000
345	A	636	ASN	0	0.034	0.023	46.128	0.002	0.002	0.000	0.000	0.000	0.000
346	A	637	ASN	0	-0.009	-0.024	43.441	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	638	ARG	1	1.013	0.994	35.701	0.094	0.094	0.000	0.000	0.000	0.000
348	A	639	ASN	0	-0.027	0.008	40.122	0.000	0.000	0.000	0.000	0.000	0.000
349	A	640	SER	0	0.039	0.036	42.304	0.004	0.004	0.000	0.000	0.000	0.000
350	A	641	ARG	1	0.814	0.888	43.975	0.037	0.037	0.000	0.000	0.000	0.000
351	A	642	GLY	0	0.024	0.015	43.872	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	643	ALA	0	-0.041	-0.008	40.562	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	644	VAL	0	-0.053	-0.008	35.071	0.001	0.001	0.000	0.000	0.000	0.000
354	A	645	SER	0	0.008	-0.005	35.079	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	646	VAL	0	0.067	0.030	29.459	0.004	0.004	0.000	0.000	0.000	0.000
356	A	647	ARG	1	0.833	0.931	28.150	0.077	0.077	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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