FMO DATABASE

FMODB ID: 7662K

Calculation Name: 4CBH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CBH

Chain ID: A

ChEMBL ID:

UniProt ID: P19712

Base Structure: X-ray

Registration Date: 2023-09-21

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5215697.818482
FMO2-HF: Nuclear repulsion	5080506.094503
FMO2-HF: Total energy	-135191.723979
FMO2-MP2: Total energy	-135579.736521

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:202:SER)

Summations of interaction energy for fragment #1(A:202: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.
-36.34	-35.147	20.642	-11.805	-10.029	-0.057

Interaction energy analysis for fragmet #1(A:202:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.003

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	204	THR	0	-0.001	0.004	2.100	-8.338	-4.096	2.905	-3.277	-3.868	0.030
4	A	205	ASP	-1	-0.792	-0.891	1.777	-32.706	-36.013	17.738	-8.473	-5.959	-0.087
5	A	206	LEU	0	-0.026	-0.006	4.354	1.733	1.991	-0.001	-0.055	-0.202	0.000
6	A	207	THR	0	0.002	-0.016	5.889	0.886	0.886	0.000	0.000	0.000	0.000
7	A	208	GLU	-1	-0.815	-0.905	7.831	-0.762	-0.762	0.000	0.000	0.000	0.000
8	A	209	MET	0	-0.020	0.004	6.979	0.429	0.429	0.000	0.000	0.000	0.000
9	A	210	VAL	0	0.015	-0.006	9.806	0.326	0.326	0.000	0.000	0.000	0.000
10	A	211	LYS	1	0.920	0.981	11.795	0.573	0.573	0.000	0.000	0.000	0.000
11	A	212	LYS	1	0.861	0.948	11.833	1.175	1.175	0.000	0.000	0.000	0.000
12	A	213	ILE	0	-0.018	0.000	13.261	0.101	0.101	0.000	0.000	0.000	0.000
13	A	214	THR	0	-0.044	-0.066	15.585	0.114	0.114	0.000	0.000	0.000	0.000
14	A	215	THR	0	-0.071	-0.046	17.446	0.065	0.065	0.000	0.000	0.000	0.000
15	A	216	MET	0	-0.079	0.010	18.288	0.010	0.010	0.000	0.000	0.000	0.000
16	A	217	ASN	0	-0.034	-0.020	20.828	0.047	0.047	0.000	0.000	0.000	0.000
17	A	218	ARG	1	0.765	0.849	24.324	0.196	0.196	0.000	0.000	0.000	0.000
18	A	219	GLY	0	0.027	0.014	26.573	0.010	0.010	0.000	0.000	0.000	0.000
19	A	220	GLU	-1	-0.808	-0.849	22.283	-0.398	-0.398	0.000	0.000	0.000	0.000
20	A	221	PHE	0	0.048	0.007	20.353	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	222	ARG	1	0.798	0.875	15.940	0.508	0.508	0.000	0.000	0.000	0.000
22	A	223	GLN	0	0.092	0.054	14.455	0.052	0.052	0.000	0.000	0.000	0.000
23	A	224	ILE	0	-0.040	-0.033	10.120	-0.111	-0.111	0.000	0.000	0.000	0.000
24	A	225	THR	0	0.045	0.021	11.285	0.139	0.139	0.000	0.000	0.000	0.000
25	A	226	LEU	0	-0.060	-0.029	6.178	-0.244	-0.244	0.000	0.000	0.000	0.000
26	A	227	ALA	0	0.054	0.043	8.579	0.226	0.226	0.000	0.000	0.000	0.000
27	A	228	THR	0	-0.055	-0.015	5.410	0.444	0.444	0.000	0.000	0.000	0.000
28	A	229	GLY	0	0.026	-0.001	5.638	-0.525	-0.525	0.000	0.000	0.000	0.000
29	A	230	ALA	0	-0.069	-0.038	7.703	0.050	0.050	0.000	0.000	0.000	0.000
30	A	231	GLY	0	0.094	0.050	6.823	0.064	0.064	0.000	0.000	0.000	0.000
31	A	232	LYS	1	0.809	0.875	8.841	0.393	0.393	0.000	0.000	0.000	0.000
32	A	233	THR	0	0.047	0.016	11.562	0.064	0.064	0.000	0.000	0.000	0.000
33	A	234	THR	0	-0.012	-0.030	12.392	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	235	GLU	-1	-0.729	-0.831	9.316	-0.262	-0.262	0.000	0.000	0.000	0.000
35	A	236	LEU	0	0.054	0.055	9.225	0.010	0.010	0.000	0.000	0.000	0.000
36	A	237	PRO	0	0.022	0.004	11.159	0.059	0.059	0.000	0.000	0.000	0.000
37	A	238	ARG	1	0.787	0.894	10.376	0.497	0.497	0.000	0.000	0.000	0.000
38	A	239	SER	0	-0.010	-0.036	10.911	0.073	0.073	0.000	0.000	0.000	0.000
39	A	240	VAL	0	0.024	0.019	13.154	0.052	0.052	0.000	0.000	0.000	0.000
40	A	241	ILE	0	-0.013	-0.006	15.396	0.059	0.059	0.000	0.000	0.000	0.000
41	A	242	GLU	-1	-0.869	-0.917	15.338	-0.128	-0.128	0.000	0.000	0.000	0.000
42	A	243	GLU	-1	-0.898	-0.923	15.780	-0.290	-0.290	0.000	0.000	0.000	0.000
43	A	244	ILE	0	-0.030	-0.012	17.858	0.039	0.039	0.000	0.000	0.000	0.000
44	A	245	GLY	0	0.001	0.014	20.864	0.036	0.036	0.000	0.000	0.000	0.000
45	A	246	ARG	1	0.833	0.863	18.878	0.106	0.106	0.000	0.000	0.000	0.000
46	A	247	HIS	0	-0.009	-0.003	23.528	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	248	LYS	1	0.851	0.938	23.402	0.211	0.211	0.000	0.000	0.000	0.000
48	A	249	ARG	1	0.948	0.988	24.592	0.164	0.164	0.000	0.000	0.000	0.000
49	A	250	VAL	0	-0.037	-0.017	18.997	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	251	LEU	0	0.004	0.024	22.146	0.019	0.019	0.000	0.000	0.000	0.000
51	A	252	VAL	0	-0.020	-0.015	17.910	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	253	LEU	0	-0.007	0.004	20.638	0.036	0.036	0.000	0.000	0.000	0.000
53	A	254	ILE	0	0.004	-0.007	19.942	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	255	PRO	0	0.011	0.009	21.845	0.025	0.025	0.000	0.000	0.000	0.000
55	A	256	LEU	0	0.039	0.026	24.551	0.017	0.017	0.000	0.000	0.000	0.000
56	A	257	ARG	1	0.946	0.941	25.426	0.093	0.093	0.000	0.000	0.000	0.000
57	A	258	ALA	0	0.023	0.013	27.186	0.000	0.000	0.000	0.000	0.000	0.000
58	A	259	ALA	0	0.059	0.031	21.829	0.006	0.006	0.000	0.000	0.000	0.000
59	A	260	ALA	0	0.003	0.001	22.268	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	261	GLU	-1	-0.836	-0.926	23.527	-0.092	-0.092	0.000	0.000	0.000	0.000
61	A	262	SER	0	0.026	0.008	21.885	0.011	0.011	0.000	0.000	0.000	0.000
62	A	263	VAL	0	-0.024	-0.009	17.839	0.007	0.007	0.000	0.000	0.000	0.000
63	A	264	TYR	0	-0.031	-0.016	20.198	0.004	0.004	0.000	0.000	0.000	0.000
64	A	265	GLN	0	-0.016	0.002	22.688	0.013	0.013	0.000	0.000	0.000	0.000
65	A	266	TYR	0	0.051	0.030	14.273	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	267	MET	0	-0.039	-0.024	14.935	0.019	0.019	0.000	0.000	0.000	0.000
67	A	268	ARG	1	0.867	0.932	18.897	0.081	0.081	0.000	0.000	0.000	0.000
68	A	269	GLN	0	-0.035	-0.007	21.626	0.007	0.007	0.000	0.000	0.000	0.000
69	A	270	LYS	1	0.841	0.919	11.741	0.133	0.133	0.000	0.000	0.000	0.000
70	A	271	HIS	1	0.803	0.875	13.551	0.193	0.193	0.000	0.000	0.000	0.000
71	A	272	PRO	0	0.103	0.050	19.002	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	273	SER	0	-0.003	0.008	19.845	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	274	ILE	0	-0.051	-0.008	17.606	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	275	ALA	0	0.041	0.036	21.921	0.010	0.010	0.000	0.000	0.000	0.000
75	A	276	PHE	0	0.044	0.021	18.491	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	277	ASN	0	-0.066	-0.045	24.314	0.013	0.013	0.000	0.000	0.000	0.000
77	A	278	LEU	0	0.043	0.043	25.421	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	279	ARG	1	0.781	0.874	27.553	0.139	0.139	0.000	0.000	0.000	0.000
79	A	280	ILE	0	0.038	0.002	28.015	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	281	GLY	0	-0.008	0.013	30.714	0.005	0.005	0.000	0.000	0.000	0.000
81	A	282	GLU	-1	-0.813	-0.907	34.500	-0.084	-0.084	0.000	0.000	0.000	0.000
82	A	283	MET	0	-0.038	-0.007	35.466	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	284	LYS	1	0.873	0.933	33.550	0.107	0.107	0.000	0.000	0.000	0.000
84	A	285	GLU	-1	-0.808	-0.904	35.768	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	286	GLY	0	0.002	0.006	37.355	0.003	0.003	0.000	0.000	0.000	0.000
86	A	287	ASP	-1	-0.827	-0.893	31.229	-0.125	-0.125	0.000	0.000	0.000	0.000
87	A	288	MET	0	0.032	0.016	31.874	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	289	ALA	0	-0.090	-0.036	29.479	0.001	0.001	0.000	0.000	0.000	0.000
89	A	290	THR	0	0.039	-0.001	27.397	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	291	GLY	0	0.032	0.039	23.884	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	292	ILE	0	-0.011	-0.001	17.837	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	293	THR	0	-0.024	-0.020	21.907	0.032	0.032	0.000	0.000	0.000	0.000
93	A	294	TYR	0	0.044	0.013	17.190	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	295	ALA	0	0.016	0.004	23.384	0.027	0.027	0.000	0.000	0.000	0.000
95	A	296	SER	0	0.009	0.018	24.683	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	297	TYR	0	0.035	-0.013	21.610	0.004	0.004	0.000	0.000	0.000	0.000
97	A	298	GLY	0	0.074	0.023	27.956	0.006	0.006	0.000	0.000	0.000	0.000
98	A	299	TYR	0	-0.069	-0.008	29.961	0.011	0.011	0.000	0.000	0.000	0.000
99	A	300	PHE	0	0.066	0.000	27.503	0.006	0.006	0.000	0.000	0.000	0.000
100	A	301	CYS	0	-0.046	0.007	32.049	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	302	GLN	0	-0.061	-0.023	34.398	0.012	0.012	0.000	0.000	0.000	0.000
102	A	303	MET	0	-0.065	-0.024	32.973	0.004	0.004	0.000	0.000	0.000	0.000
103	A	304	SER	0	0.061	0.039	37.311	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	305	GLN	0	0.035	-0.005	34.600	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	306	PRO	0	-0.023	-0.019	36.763	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	307	LYS	1	0.830	0.905	37.686	0.095	0.095	0.000	0.000	0.000	0.000
107	A	308	LEU	0	0.016	0.006	31.249	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	309	ARG	1	0.895	0.941	32.757	0.138	0.138	0.000	0.000	0.000	0.000
109	A	310	ALA	0	-0.025	-0.013	33.071	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	311	ALA	0	-0.003	0.000	32.151	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	312	MET	0	-0.041	-0.022	27.571	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	313	VAL	0	0.005	0.002	28.339	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	314	GLU	-1	-0.880	-0.937	29.797	-0.154	-0.154	0.000	0.000	0.000	0.000
114	A	315	TYR	0	-0.071	-0.027	24.742	0.005	0.005	0.000	0.000	0.000	0.000
115	A	316	SER	0	-0.079	-0.037	23.149	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	317	PHE	0	0.019	-0.007	19.083	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	318	ILE	0	0.032	0.023	21.510	0.021	0.021	0.000	0.000	0.000	0.000
118	A	319	PHE	0	0.007	-0.010	14.363	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	320	LEU	0	0.020	0.012	19.016	0.043	0.043	0.000	0.000	0.000	0.000
120	A	321	ASP	-1	-0.753	-0.878	15.998	-0.525	-0.525	0.000	0.000	0.000	0.000
121	A	322	GLU	-1	-0.927	-0.988	17.411	-0.208	-0.208	0.000	0.000	0.000	0.000
122	A	323	TYR	0	0.023	0.004	16.977	0.063	0.063	0.000	0.000	0.000	0.000
123	A	324	HIS	0	0.049	0.035	17.949	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	325	CYS	0	-0.090	-0.031	21.732	0.023	0.023	0.000	0.000	0.000	0.000
125	A	326	ALA	0	0.051	0.035	24.080	0.021	0.021	0.000	0.000	0.000	0.000
126	A	327	THR	0	0.013	0.002	26.514	0.009	0.009	0.000	0.000	0.000	0.000
127	A	328	PRO	0	0.053	0.024	28.904	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	329	GLU	-1	-0.819	-0.905	29.825	-0.141	-0.141	0.000	0.000	0.000	0.000
129	A	330	GLN	0	-0.045	-0.030	22.610	0.007	0.007	0.000	0.000	0.000	0.000
130	A	331	LEU	0	0.012	0.004	27.650	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	332	ALA	0	0.006	0.017	29.522	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	333	ILE	0	-0.044	-0.027	27.401	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	334	MET	0	-0.033	-0.013	23.640	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	335	GLY	0	0.082	0.052	27.772	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	336	LYS	1	0.812	0.884	31.087	0.136	0.136	0.000	0.000	0.000	0.000
136	A	337	ILE	0	-0.007	-0.028	25.574	0.003	0.003	0.000	0.000	0.000	0.000
137	A	338	HIS	0	-0.040	-0.016	28.085	0.005	0.005	0.000	0.000	0.000	0.000
138	A	339	ARG	1	0.914	0.971	29.831	0.145	0.145	0.000	0.000	0.000	0.000
139	A	340	PHE	0	-0.018	0.000	30.355	0.009	0.009	0.000	0.000	0.000	0.000
140	A	341	SER	0	0.052	0.019	27.690	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	342	GLU	-1	-0.793	-0.899	27.941	-0.201	-0.201	0.000	0.000	0.000	0.000
142	A	343	ASN	0	-0.074	-0.024	30.089	0.010	0.010	0.000	0.000	0.000	0.000
143	A	344	LEU	0	0.003	0.008	25.851	0.002	0.002	0.000	0.000	0.000	0.000
144	A	345	ARG	1	0.877	0.959	21.432	0.306	0.306	0.000	0.000	0.000	0.000
145	A	346	VAL	0	-0.011	-0.004	21.361	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	347	VAL	0	0.015	-0.003	14.756	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	348	ALA	0	0.017	0.039	17.777	0.032	0.032	0.000	0.000	0.000	0.000
148	A	349	MET	0	-0.045	-0.014	13.521	-0.131	-0.131	0.000	0.000	0.000	0.000
149	A	350	THR	0	-0.006	-0.001	13.833	0.105	0.105	0.000	0.000	0.000	0.000
150	A	351	ALA	0	0.029	0.018	12.267	-0.150	-0.150	0.000	0.000	0.000	0.000
151	A	471	LEU	0	-0.009	-0.007	33.067	0.001	0.001	0.000	0.000	0.000	0.000
152	A	472	LYS	1	0.802	0.876	29.363	0.109	0.109	0.000	0.000	0.000	0.000
153	A	473	CYS	0	-0.039	-0.023	34.683	0.001	0.001	0.000	0.000	0.000	0.000
154	A	474	GLU	-1	-0.783	-0.880	31.733	-0.105	-0.105	0.000	0.000	0.000	0.000
155	A	475	LYS	1	0.862	0.928	35.929	0.082	0.082	0.000	0.000	0.000	0.000
156	A	476	ARG	1	0.788	0.851	33.778	0.098	0.098	0.000	0.000	0.000	0.000
157	A	477	ILE	0	0.020	0.002	38.416	0.003	0.003	0.000	0.000	0.000	0.000
158	A	478	ARG	1	0.758	0.881	40.590	0.060	0.060	0.000	0.000	0.000	0.000
159	A	479	LEU	0	0.020	0.000	40.948	0.000	0.000	0.000	0.000	0.000	0.000
160	A	480	SER	0	-0.040	-0.015	44.839	0.001	0.001	0.000	0.000	0.000	0.000
161	A	481	PRO	0	0.006	-0.012	48.295	0.000	0.000	0.000	0.000	0.000	0.000
162	A	482	LYS	1	0.808	0.920	51.050	0.053	0.053	0.000	0.000	0.000	0.000
163	A	483	MET	0	-0.028	0.008	51.873	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	484	PRO	0	0.010	0.018	50.102	0.002	0.002	0.000	0.000	0.000	0.000
165	A	485	PHE	0	-0.021	-0.011	48.147	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	486	ILE	0	-0.020	-0.007	43.510	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	487	VAL	0	0.039	0.025	45.118	0.003	0.003	0.000	0.000	0.000	0.000
168	A	488	THR	0	-0.050	-0.029	41.684	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	489	GLY	0	0.106	0.035	41.715	0.005	0.005	0.000	0.000	0.000	0.000
170	A	490	LEU	0	-0.049	-0.019	38.766	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	491	LYS	1	0.874	0.917	38.629	0.074	0.074	0.000	0.000	0.000	0.000
172	A	492	ARG	1	0.982	0.984	38.022	0.046	0.046	0.000	0.000	0.000	0.000
173	A	493	MET	0	-0.009	0.050	33.400	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	494	ALA	0	0.047	0.019	31.437	0.004	0.004	0.000	0.000	0.000	0.000
175	A	495	VAL	0	-0.005	-0.009	28.152	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	496	THR	0	0.026	0.023	23.577	0.003	0.003	0.000	0.000	0.000	0.000
177	A	526	LYS	1	0.818	0.902	25.862	0.161	0.161	0.000	0.000	0.000	0.000
178	A	527	ASP	-1	-0.858	-0.918	27.677	-0.130	-0.130	0.000	0.000	0.000	0.000
179	A	528	TYR	0	-0.008	-0.051	28.685	0.008	0.008	0.000	0.000	0.000	0.000
180	A	529	HIS	0	0.042	0.020	31.081	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	530	TYR	0	0.025	0.013	34.733	0.003	0.003	0.000	0.000	0.000	0.000
182	A	531	ASP	-1	-0.795	-0.902	31.098	-0.133	-0.133	0.000	0.000	0.000	0.000
183	A	532	LEU	0	-0.017	-0.014	32.637	0.000	0.000	0.000	0.000	0.000	0.000
184	A	533	LEU	0	0.000	0.007	34.283	0.002	0.002	0.000	0.000	0.000	0.000
185	A	534	GLN	0	-0.013	-0.017	35.979	0.005	0.005	0.000	0.000	0.000	0.000
186	A	535	ALA	0	-0.011	-0.008	33.512	0.002	0.002	0.000	0.000	0.000	0.000
187	A	536	GLN	0	0.032	0.026	35.433	0.004	0.004	0.000	0.000	0.000	0.000
188	A	537	ARG	1	0.949	0.973	38.532	0.088	0.088	0.000	0.000	0.000	0.000
189	A	538	TYR	0	-0.080	-0.068	34.386	0.005	0.005	0.000	0.000	0.000	0.000
190	A	539	GLY	0	0.007	0.005	37.913	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	540	ILE	0	0.007	0.021	39.582	0.002	0.002	0.000	0.000	0.000	0.000
192	A	541	GLU	-1	-0.849	-0.913	42.971	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	542	ASP	-1	-0.849	-0.911	39.443	-0.113	-0.113	0.000	0.000	0.000	0.000
194	A	543	GLY	0	0.030	0.031	42.567	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	544	ILE	0	-0.096	-0.058	37.263	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	545	ASN	0	0.024	0.014	39.644	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	546	ILE	0	0.021	0.007	34.375	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	547	THR	0	0.026	-0.002	35.024	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	548	LYS	1	0.894	0.969	35.410	0.120	0.120	0.000	0.000	0.000	0.000
200	A	549	SER	0	-0.068	-0.050	33.874	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	550	PHE	0	0.013	0.007	28.411	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	551	ARG	1	0.792	0.852	30.795	0.132	0.132	0.000	0.000	0.000	0.000
203	A	552	GLU	-1	-0.826	-0.922	31.867	-0.155	-0.155	0.000	0.000	0.000	0.000
204	A	553	MET	0	-0.026	0.006	26.720	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	554	ASN	0	-0.029	-0.047	26.481	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	555	TYR	0	-0.025	0.007	27.260	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	556	ASP	-1	-0.846	-0.907	27.065	-0.244	-0.244	0.000	0.000	0.000	0.000
208	A	557	TRP	0	-0.080	-0.078	23.183	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	558	SER	0	-0.040	-0.008	22.380	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	559	LEU	0	-0.051	-0.035	19.870	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	560	TYR	0	-0.097	-0.070	22.661	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	561	GLU	-1	-0.882	-0.921	25.437	-0.225	-0.225	0.000	0.000	0.000	0.000
213	A	562	GLU	-1	-0.847	-0.920	27.701	-0.178	-0.178	0.000	0.000	0.000	0.000
214	A	563	ASP	-1	-0.872	-0.910	31.300	-0.114	-0.114	0.000	0.000	0.000	0.000
215	A	564	SER	0	0.037	-0.010	34.794	0.002	0.002	0.000	0.000	0.000	0.000
216	A	565	LEU	0	0.001	0.037	36.856	0.003	0.003	0.000	0.000	0.000	0.000
217	A	566	MET	0	0.031	0.015	36.882	0.005	0.005	0.000	0.000	0.000	0.000
218	A	567	ILE	0	0.004	-0.006	33.415	0.003	0.003	0.000	0.000	0.000	0.000
219	A	568	THR	0	-0.015	-0.027	37.369	0.002	0.002	0.000	0.000	0.000	0.000
220	A	569	GLN	0	-0.001	-0.014	40.660	0.002	0.002	0.000	0.000	0.000	0.000
221	A	570	LEU	0	0.018	0.008	36.867	0.004	0.004	0.000	0.000	0.000	0.000
222	A	571	GLU	-1	-0.814	-0.881	38.907	-0.126	-0.126	0.000	0.000	0.000	0.000
223	A	572	ILE	0	-0.028	-0.015	41.107	0.003	0.003	0.000	0.000	0.000	0.000
224	A	573	LEU	0	0.024	0.014	43.902	0.004	0.004	0.000	0.000	0.000	0.000
225	A	574	ASN	0	-0.001	0.009	39.601	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	575	ASN	0	0.007	0.004	43.058	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	576	LEU	0	0.018	0.027	45.475	0.002	0.002	0.000	0.000	0.000	0.000
228	A	577	LEU	0	-0.023	0.002	42.738	0.002	0.002	0.000	0.000	0.000	0.000
229	A	578	ILE	0	-0.065	-0.030	42.892	0.002	0.002	0.000	0.000	0.000	0.000
230	A	579	SER	0	-0.066	-0.028	46.619	0.001	0.001	0.000	0.000	0.000	0.000
231	A	580	GLU	-1	-0.960	-0.971	49.876	-0.059	-0.059	0.000	0.000	0.000	0.000
232	A	581	GLU	-1	-0.916	-0.950	50.239	-0.069	-0.069	0.000	0.000	0.000	0.000
233	A	582	LEU	0	0.039	0.011	47.892	0.002	0.002	0.000	0.000	0.000	0.000
234	A	583	PRO	0	0.040	0.022	50.914	0.002	0.002	0.000	0.000	0.000	0.000
235	A	584	MET	0	0.063	0.013	52.713	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	585	ALA	0	-0.029	0.001	53.222	0.000	0.000	0.000	0.000	0.000	0.000
237	A	586	VAL	0	0.066	0.031	50.064	0.000	0.000	0.000	0.000	0.000	0.000
238	A	587	LYS	1	0.831	0.897	48.177	0.069	0.069	0.000	0.000	0.000	0.000
239	A	588	ASN	0	-0.052	-0.035	48.605	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	589	ILE	0	0.031	0.025	50.117	0.000	0.000	0.000	0.000	0.000	0.000
241	A	590	MET	0	-0.013	0.026	44.809	0.000	0.000	0.000	0.000	0.000	0.000
242	A	591	ALA	0	-0.064	-0.019	45.287	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	592	ARG	1	0.848	0.916	45.757	0.054	0.054	0.000	0.000	0.000	0.000
244	A	593	THR	0	-0.057	-0.026	47.504	0.001	0.001	0.000	0.000	0.000	0.000
245	A	594	ASP	-1	-0.797	-0.865	45.164	-0.053	-0.053	0.000	0.000	0.000	0.000
246	A	595	HIS	0	0.024	0.012	45.283	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	596	PRO	0	-0.001	-0.001	42.316	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	597	GLU	-1	-0.774	-0.839	41.068	-0.084	-0.084	0.000	0.000	0.000	0.000
249	A	598	PRO	0	0.028	0.001	42.280	0.001	0.001	0.000	0.000	0.000	0.000
250	A	599	ILE	0	-0.008	0.005	40.828	0.002	0.002	0.000	0.000	0.000	0.000
251	A	600	GLN	0	-0.029	-0.012	44.210	0.001	0.001	0.000	0.000	0.000	0.000
252	A	601	LEU	0	-0.015	-0.018	46.832	0.002	0.002	0.000	0.000	0.000	0.000
253	A	602	ALA	0	0.013	0.002	46.130	0.002	0.002	0.000	0.000	0.000	0.000
254	A	603	TYR	0	-0.023	-0.039	42.610	0.001	0.001	0.000	0.000	0.000	0.000
255	A	604	ASN	0	0.063	0.022	48.537	0.000	0.000	0.000	0.000	0.000	0.000
256	A	605	SER	0	-0.046	-0.010	51.174	0.002	0.002	0.000	0.000	0.000	0.000
257	A	606	TYR	0	-0.033	-0.019	49.323	0.002	0.002	0.000	0.000	0.000	0.000
258	A	607	GLU	-1	-0.787	-0.903	54.134	-0.052	-0.052	0.000	0.000	0.000	0.000
259	A	608	THR	0	-0.051	-0.038	55.855	0.003	0.003	0.000	0.000	0.000	0.000
260	A	609	GLN	0	0.020	0.006	55.576	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	610	VAL	0	-0.042	-0.019	56.693	0.000	0.000	0.000	0.000	0.000	0.000
262	A	611	PRO	0	0.006	0.012	53.276	0.000	0.000	0.000	0.000	0.000	0.000
263	A	612	VAL	0	0.010	0.004	54.866	0.002	0.002	0.000	0.000	0.000	0.000
264	A	613	LEU	0	-0.043	-0.024	54.081	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	614	PHE	0	0.047	0.014	53.787	0.002	0.002	0.000	0.000	0.000	0.000
266	A	615	PRO	0	-0.031	-0.001	54.935	0.000	0.000	0.000	0.000	0.000	0.000
267	A	616	LYS	1	0.850	0.893	49.224	0.042	0.042	0.000	0.000	0.000	0.000
268	A	617	ILE	0	0.049	0.044	51.830	0.002	0.002	0.000	0.000	0.000	0.000
269	A	618	ARG	1	0.907	0.963	51.568	0.028	0.028	0.000	0.000	0.000	0.000
270	A	619	ASN	0	-0.063	-0.041	51.846	0.000	0.000	0.000	0.000	0.000	0.000
271	A	620	GLY	0	0.062	0.021	51.832	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	621	GLU	-1	-0.966	-0.968	54.248	-0.027	-0.027	0.000	0.000	0.000	0.000
273	A	622	VAL	0	0.063	0.027	56.294	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	623	THR	0	-0.078	-0.051	56.299	0.002	0.002	0.000	0.000	0.000	0.000
275	A	624	ASP	-1	-0.873	-0.949	58.764	-0.029	-0.029	0.000	0.000	0.000	0.000
276	A	625	THR	0	-0.088	-0.040	54.924	0.001	0.001	0.000	0.000	0.000	0.000
277	A	626	TYR	0	0.042	0.008	55.410	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	627	ASP	-1	-0.816	-0.882	49.307	-0.044	-0.044	0.000	0.000	0.000	0.000
279	A	628	ASN	0	-0.058	-0.035	52.481	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	629	TYR	0	0.010	0.016	46.957	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	630	THR	0	-0.040	-0.064	49.487	0.001	0.001	0.000	0.000	0.000	0.000
282	A	631	PHE	0	-0.036	-0.054	50.434	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	632	LEU	0	0.017	0.019	50.619	0.000	0.000	0.000	0.000	0.000	0.000
284	A	633	ASN	0	-0.065	-0.028	54.293	0.002	0.002	0.000	0.000	0.000	0.000
285	A	634	ALA	0	0.032	0.032	55.811	0.000	0.000	0.000	0.000	0.000	0.000
286	A	635	ARG	1	0.769	0.873	57.957	0.041	0.041	0.000	0.000	0.000	0.000
287	A	636	LYS	1	0.934	0.976	58.966	0.031	0.031	0.000	0.000	0.000	0.000
288	A	637	LEU	0	0.004	-0.003	57.798	0.000	0.000	0.000	0.000	0.000	0.000
289	A	638	GLY	0	-0.025	-0.009	60.289	0.000	0.000	0.000	0.000	0.000	0.000
290	A	639	ASP	-1	-0.868	-0.942	63.145	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	640	ASP	-1	-0.923	-0.931	63.593	-0.039	-0.039	0.000	0.000	0.000	0.000
292	A	641	VAL	0	0.043	0.034	57.735	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	642	PRO	0	0.003	0.010	56.220	0.000	0.000	0.000	0.000	0.000	0.000
294	A	643	PRO	0	0.017	0.008	57.227	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	644	TYR	0	-0.016	-0.027	51.938	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	645	VAL	0	0.050	0.020	49.070	0.000	0.000	0.000	0.000	0.000	0.000
297	A	646	TYR	0	-0.059	-0.076	42.561	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	647	ALA	0	0.029	0.024	48.155	0.003	0.003	0.000	0.000	0.000	0.000
299	A	648	THR	0	-0.007	0.001	46.001	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	649	GLU	-1	-0.810	-0.897	44.667	-0.063	-0.063	0.000	0.000	0.000	0.000
301	A	650	ASP	-1	-0.898	-0.949	47.656	-0.049	-0.049	0.000	0.000	0.000	0.000
302	A	651	GLU	-1	-0.840	-0.916	50.125	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	652	ASP	-1	-0.764	-0.874	50.685	-0.053	-0.053	0.000	0.000	0.000	0.000
304	A	653	LEU	0	-0.018	-0.005	50.989	0.002	0.002	0.000	0.000	0.000	0.000
305	A	654	ALA	0	0.005	0.005	53.282	0.002	0.002	0.000	0.000	0.000	0.000
306	A	655	VAL	0	-0.004	-0.005	55.778	0.002	0.002	0.000	0.000	0.000	0.000
307	A	656	GLU	-1	-0.941	-0.968	55.805	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	657	LEU	0	-0.013	-0.014	55.485	0.002	0.002	0.000	0.000	0.000	0.000
309	A	658	LEU	0	-0.085	-0.043	59.005	0.002	0.002	0.000	0.000	0.000	0.000
310	A	659	GLY	0	-0.039	-0.002	61.153	0.001	0.001	0.000	0.000	0.000	0.000
311	A	660	LEU	0	-0.082	-0.028	60.554	0.000	0.000	0.000	0.000	0.000	0.000
312	A	661	ASP	-1	-0.876	-0.945	59.884	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	662	TRP	0	-0.062	-0.061	52.947	0.000	0.000	0.000	0.000	0.000	0.000
314	A	663	PRO	0	-0.002	-0.004	58.188	0.000	0.000	0.000	0.000	0.000	0.000
315	A	664	ASP	-1	-0.886	-0.933	57.916	-0.050	-0.050	0.000	0.000	0.000	0.000
316	A	665	PRO	0	-0.076	-0.066	55.470	0.000	0.000	0.000	0.000	0.000	0.000
317	A	666	GLY	0	0.027	0.015	57.864	0.002	0.002	0.000	0.000	0.000	0.000
318	A	667	ASN	0	-0.058	-0.029	56.490	0.000	0.000	0.000	0.000	0.000	0.000
319	A	668	GLN	0	0.049	0.004	55.775	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	669	GLY	0	0.043	0.031	54.745	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	670	THR	0	0.002	0.016	53.408	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	671	VAL	0	0.012	0.004	54.156	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	672	GLU	-1	-0.862	-0.927	52.566	-0.069	-0.069	0.000	0.000	0.000	0.000
324	A	673	ALA	0	-0.006	0.007	49.721	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	674	GLY	0	0.070	0.037	50.370	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	675	ARG	1	0.803	0.881	52.307	0.068	0.068	0.000	0.000	0.000	0.000
327	A	676	ALA	0	-0.017	0.002	49.003	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	677	LEU	0	0.006	0.001	45.827	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	678	LYS	1	0.941	0.963	48.374	0.058	0.058	0.000	0.000	0.000	0.000
330	A	679	GLN	0	-0.066	-0.030	49.873	0.000	0.000	0.000	0.000	0.000	0.000
331	A	680	VAL	0	-0.007	-0.009	44.101	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	681	VAL	0	-0.039	-0.003	46.032	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	682	GLY	0	-0.056	-0.011	47.332	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:202:SER)