FMO DATABASE

FMODB ID: 98GL2

Calculation Name: 1CNS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CNS

Chain ID: A

ChEMBL ID:

UniProt ID: P23951

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2971284.248943
FMO2-HF: Nuclear repulsion	2879039.031779
FMO2-HF: Total energy	-92245.217163
FMO2-MP2: Total energy	-92512.131647

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-1.142	3.134	1.489	-1.996	-3.767	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.011

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	3	SER	0	-0.020	-0.011	3.324	-1.570	0.146	0.005	-0.694	-1.026	0.001
4	A	4	SER	0	-0.037	-0.017	2.999	-0.588	0.979	0.281	-0.671	-1.176	-0.005
5	A	5	ILE	0	-0.028	0.006	4.373	0.970	1.165	-0.001	-0.020	-0.174	0.000
6	A	6	VAL	0	-0.027	0.002	6.578	0.693	0.693	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.065	0.045	8.379	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.866	0.876	10.380	0.463	0.463	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.034	0.014	12.937	0.062	0.062	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.005	-0.006	12.631	0.103	0.103	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.020	0.004	12.366	0.053	0.053	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.806	-0.897	14.494	-0.251	-0.251	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.936	0.992	17.493	0.315	0.315	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.043	-0.016	13.171	0.039	0.039	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.016	0.016	16.404	0.041	0.041	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.007	0.003	19.750	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.809	0.864	22.581	0.141	0.141	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.776	0.879	17.787	0.243	0.243	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.030	-0.023	20.949	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.791	-0.874	25.075	-0.124	-0.124	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.046	0.010	28.321	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.035	-0.018	31.678	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.034	0.028	22.260	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.036	0.006	28.223	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.054	-0.026	23.632	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.903	0.957	23.609	0.077	0.077	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.017	-0.006	22.256	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.055	-0.016	21.071	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.009	-0.012	17.711	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.042	0.018	15.535	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.007	-0.030	8.333	0.047	0.047	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.762	-0.857	10.638	-0.401	-0.401	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.011	0.016	10.801	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.012	-0.006	9.017	0.075	0.075	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.021	-0.002	5.223	0.078	0.078	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.014	0.004	6.564	0.211	0.211	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.031	-0.024	9.007	0.134	0.134	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.005	-0.012	6.362	0.061	0.061	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.016	-0.001	5.669	0.378	0.378	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.055	-0.022	6.493	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.030	0.000	9.273	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.068	0.022	7.705	0.151	0.151	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.017	0.011	6.947	-0.207	-0.207	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.011	0.011	7.873	-0.269	-0.269	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.006	0.000	6.192	0.487	0.487	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.032	-0.024	2.292	-1.475	-0.876	1.206	-0.593	-1.212	-0.001
47	A	47	THR	0	-0.042	-0.027	4.323	0.079	0.167	-0.001	-0.014	-0.072	0.000
48	A	48	GLY	0	0.027	0.012	7.879	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.026	0.009	8.174	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.089	0.036	7.940	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.774	-0.904	8.954	-0.372	-0.372	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.006	0.004	10.751	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.037	-0.017	4.697	-0.737	-0.626	-0.001	-0.004	-0.107	0.000
54	A	54	LYS	1	0.888	0.952	8.296	0.424	0.424	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.852	0.911	10.624	0.254	0.254	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.740	-0.823	9.744	0.090	0.090	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.008	0.001	9.449	0.065	0.065	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.041	0.018	11.390	0.051	0.051	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.000	-0.014	14.749	0.041	0.041	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.002	-0.007	13.386	0.033	0.033	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.013	0.001	13.335	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.004	0.012	16.607	0.016	0.016	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.001	0.000	19.086	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.032	0.027	17.418	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.055	-0.014	19.757	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.060	-0.048	21.854	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.799	-0.888	23.490	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.084	-0.035	22.455	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.014	0.015	25.084	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.007	-0.012	26.811	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.046	-0.012	28.934	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.020	-0.001	30.223	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.008	-0.002	33.147	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.021	-0.020	34.665	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.007	0.023	31.535	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.040	0.004	31.462	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.849	-0.900	27.813	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.021	0.016	28.324	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.018	0.002	28.959	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.012	0.000	24.796	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.013	0.015	23.963	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.028	-0.027	24.878	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.045	0.031	22.593	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.057	-0.058	16.581	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.011	-0.002	25.211	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.877	0.944	23.733	0.053	0.053	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.026	-0.007	25.044	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.702	-0.813	28.153	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.925	0.956	30.560	0.039	0.039	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.037	-0.023	33.744	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.061	0.044	34.341	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.022	-0.015	36.293	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.010	-0.001	37.726	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.849	-0.929	35.919	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.033	-0.031	32.995	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.016	-0.016	33.845	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.014	-0.001	35.418	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.020	0.010	36.357	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.006	-0.011	34.680	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.029	0.011	36.904	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.018	-0.007	31.748	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	TRP	0	0.015	0.001	27.157	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.037	0.037	32.507	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.026	0.028	34.159	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.051	0.002	35.977	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.005	0.002	38.142	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.828	0.936	31.737	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.851	0.917	33.351	0.005	0.005	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.054	-0.039	29.594	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	TYR	0	0.053	0.027	30.054	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.034	0.008	27.623	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.730	0.830	24.954	0.007	0.007	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.041	0.020	21.445	0.006	0.006	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.044	-0.020	17.093	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.014	-0.002	19.840	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.030	-0.016	21.579	0.006	0.006	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.004	0.019	22.067	0.005	0.005	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.071	0.024	24.693	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	HIS	0	0.003	0.011	28.308	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.006	0.004	29.039	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	TYR	0	-0.029	-0.015	29.516	0.005	0.005	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.024	-0.025	25.219	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.011	-0.011	24.892	0.007	0.007	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.001	0.002	25.341	0.005	0.005	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.026	-0.017	24.331	0.006	0.006	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.032	0.028	20.982	0.011	0.011	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.019	0.002	20.696	0.011	0.011	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.924	0.962	22.320	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.031	-0.003	18.456	0.007	0.007	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.035	-0.016	16.824	0.019	0.019	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.025	-0.002	18.473	0.004	0.004	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.045	-0.031	21.063	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.818	-0.908	23.325	0.029	0.029	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.028	-0.014	21.732	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.004	0.011	26.372	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.017	0.017	29.839	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	ASN	0	0.018	-0.005	27.450	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.039	0.029	26.954	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.801	-0.906	26.360	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.053	0.038	22.549	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.007	0.009	21.408	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.026	-0.002	22.256	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	145	THR	0	-0.009	-0.009	24.030	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.818	-0.888	18.423	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.035	0.015	17.352	0.006	0.006	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.001	-0.014	12.937	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.023	-0.021	15.288	0.029	0.029	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.014	-0.007	17.874	0.008	0.008	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.002	-0.004	13.210	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.966	0.985	12.691	-0.109	-0.109	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.029	-0.012	15.023	0.014	0.014	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.008	0.006	16.364	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.042	-0.011	10.174	0.036	0.036	0.000	0.000	0.000	0.000
154	A	156	TRP	0	0.049	0.030	14.619	0.013	0.013	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.005	0.008	16.932	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	TRP	0	-0.027	-0.024	13.202	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.056	-0.037	11.171	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.034	-0.018	15.768	0.012	0.012	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.060	-0.023	19.399	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.019	-0.010	22.035	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.022	0.025	25.539	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.007	-0.020	27.913	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.865	0.939	24.895	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	166	PRO	0	0.011	0.012	21.281	0.008	0.008	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.041	0.014	17.166	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.081	0.018	17.213	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	169	HIS	1	0.819	0.907	9.923	-0.144	-0.144	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.047	0.018	14.473	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.033	-0.014	16.764	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.025	-0.003	13.283	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.071	-0.027	10.985	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.030	-0.006	13.939	0.011	0.011	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.017	-0.021	13.547	0.012	0.012	0.000	0.000	0.000	0.000
174	A	176	TRP	0	-0.025	-0.004	18.038	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.032	0.005	21.078	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.054	-0.017	24.490	0.003	0.003	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.036	-0.002	27.439	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.034	-0.033	30.434	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.055	0.024	33.577	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.779	-0.856	29.106	0.007	0.007	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.975	0.982	30.942	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.001	0.013	32.720	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.055	-0.025	32.970	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.048	0.025	32.896	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.764	0.881	28.063	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.002	0.002	27.088	0.005	0.005	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.025	-0.006	21.660	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.053	0.037	21.117	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	PHE	0	0.004	0.003	19.183	0.007	0.007	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.049	0.036	21.482	0.004	0.004	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.023	-0.014	22.961	0.005	0.005	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.010	-0.007	17.917	0.007	0.007	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.065	0.038	22.216	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.038	-0.042	24.908	0.007	0.007	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.035	-0.018	21.783	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.043	-0.003	21.074	0.007	0.007	0.000	0.000	0.000	0.000
197	A	199	ASN	0	0.005	-0.014	25.178	0.007	0.007	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.071	0.018	28.713	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.081	-0.029	30.277	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ILE	0	0.009	0.007	32.858	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.784	-0.849	29.310	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.095	-0.043	28.038	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.013	0.004	32.595	0.003	0.003	0.000	0.000	0.000	0.000
204	A	206	HIS	1	0.798	0.890	35.272	0.030	0.030	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.032	0.021	36.642	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.030	-0.019	34.677	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.727	-0.839	33.141	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.026	-0.014	32.721	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.852	0.910	30.570	0.032	0.032	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.025	0.014	28.162	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.019	-0.015	27.730	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.818	-0.893	27.805	-0.096	-0.096	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.748	0.831	24.008	0.044	0.044	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.029	-0.022	23.275	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	217	GLY	0	-0.006	0.001	24.094	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.010	-0.007	21.551	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.035	-0.028	16.845	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.949	0.980	19.718	0.082	0.082	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.890	0.961	21.349	0.179	0.179	0.000	0.000	0.000	0.000
220	A	222	TYR	0	-0.068	-0.064	16.748	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	223	CYS	0	-0.053	-0.021	16.680	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.819	-0.893	17.626	-0.202	-0.202	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.069	-0.025	16.495	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.057	-0.033	11.922	-0.048	-0.048	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.022	0.030	14.334	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.099	-0.047	14.120	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.058	0.035	16.641	0.022	0.022	0.000	0.000	0.000	0.000
228	A	230	TYR	0	-0.018	-0.053	18.063	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.007	0.021	20.075	0.003	0.003	0.000	0.000	0.000	0.000
230	A	232	ASN	0	0.037	0.009	20.894	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.044	-0.032	23.413	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.036	0.004	22.550	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.831	-0.898	25.186	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	237	TYR	0	0.025	0.008	29.742	0.003	0.003	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.005	0.006	32.843	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	GLN	0	-0.015	0.002	26.865	0.006	0.006	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.965	0.987	32.581	0.007	0.007	0.000	0.000	0.000	0.000
238	A	241	PRO	0	0.048	0.032	31.773	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	PHE	0	-0.026	-0.021	25.962	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.006	0.018	31.368	0.000	0.000	0.000	0.000	0.000	0.000

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