FMO DATABASE

FMODB ID: NN13Q

Calculation Name: 5CFC-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CFC

Chain ID: C

ChEMBL ID:

UniProt ID: C0MHL9

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3350220.919486
FMO2-HF: Nuclear repulsion	3249852.672563
FMO2-HF: Total energy	-100368.246924
FMO2-MP2: Total energy	-100662.675881

3D Structure Molmil

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(C:11:SER)

Summations of interaction energy for fragment #1(C:11: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.
-7.044	-2.386	0.588	-1.787	-3.459	0.015

Interaction energy analysis for fragmet #1(C:11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.018

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	C	13	ARG	1	0.774	0.854	2.580	-4.927	-1.585	0.419	-1.311	-2.451	0.010
4	C	14	VAL	0	0.011	0.017	3.187	-1.183	0.040	0.171	-0.470	-0.924	0.005
5	C	15	SER	0	-0.012	-0.009	5.473	-1.547	-1.568	-0.001	-0.003	0.025	0.000
6	C	16	SER	0	-0.022	-0.026	9.096	0.102	0.102	0.000	0.000	0.000	0.000
7	C	17	ASP	-1	-0.789	-0.844	12.437	0.087	0.087	0.000	0.000	0.000	0.000
8	C	18	THR	0	0.012	0.004	15.801	0.026	0.026	0.000	0.000	0.000	0.000
9	C	19	ALA	0	0.001	0.007	19.137	-0.026	-0.026	0.000	0.000	0.000	0.000
10	C	20	GLY	0	0.061	0.047	22.496	0.017	0.017	0.000	0.000	0.000	0.000
11	C	21	ASN	0	-0.008	0.001	24.224	0.006	0.006	0.000	0.000	0.000	0.000
12	C	22	THR	0	-0.020	-0.015	22.034	0.022	0.022	0.000	0.000	0.000	0.000
13	C	23	ALA	0	0.053	0.006	17.173	-0.028	-0.028	0.000	0.000	0.000	0.000
14	C	24	THR	0	-0.048	0.002	15.510	0.051	0.051	0.000	0.000	0.000	0.000
15	C	25	ASN	0	0.031	0.011	11.719	-0.049	-0.049	0.000	0.000	0.000	0.000
16	C	26	THR	0	-0.013	-0.017	9.216	0.139	0.139	0.000	0.000	0.000	0.000
17	C	27	GLN	0	0.038	0.003	5.673	0.260	0.260	0.000	0.000	0.000	0.000
18	C	28	SER	0	0.027	0.031	5.117	1.340	1.454	-0.001	-0.003	-0.109	0.000
19	C	29	THR	0	0.023	0.032	6.691	-0.838	-0.838	0.000	0.000	0.000	0.000
20	C	30	VAL	0	0.010	-0.004	7.192	0.324	0.324	0.000	0.000	0.000	0.000
21	C	31	GLY	0	0.044	0.034	9.771	-0.291	-0.291	0.000	0.000	0.000	0.000
22	C	32	ARG	1	0.822	0.896	11.627	-0.250	-0.250	0.000	0.000	0.000	0.000
23	C	33	LEU	0	-0.047	-0.014	15.075	-0.081	-0.081	0.000	0.000	0.000	0.000
24	C	34	PHE	0	-0.002	-0.013	17.501	0.021	0.021	0.000	0.000	0.000	0.000
25	C	35	GLY	0	0.064	0.018	21.359	-0.017	-0.017	0.000	0.000	0.000	0.000
26	C	36	PHE	0	-0.016	-0.029	24.360	-0.010	-0.010	0.000	0.000	0.000	0.000
27	C	37	GLY	0	0.010	0.020	23.484	-0.016	-0.016	0.000	0.000	0.000	0.000
28	C	38	GLN	0	0.000	0.002	24.549	-0.019	-0.019	0.000	0.000	0.000	0.000
29	C	39	ARG	1	0.905	0.931	22.270	-0.016	-0.016	0.000	0.000	0.000	0.000
30	C	40	HIS	0	-0.025	-0.013	26.501	-0.017	-0.017	0.000	0.000	0.000	0.000
31	C	41	LYS	1	0.853	0.905	28.759	0.016	0.016	0.000	0.000	0.000	0.000
32	C	42	GLY	0	0.042	0.031	30.731	-0.005	-0.005	0.000	0.000	0.000	0.000
33	C	43	LYS	1	0.927	0.971	33.067	0.013	0.013	0.000	0.000	0.000	0.000
34	C	44	HIS	0	0.021	-0.004	36.291	0.005	0.005	0.000	0.000	0.000	0.000
35	C	45	PRO	0	-0.027	-0.002	39.348	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	46	ALA	0	0.027	0.005	41.124	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	47	SER	0	-0.007	-0.008	43.980	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	48	CYS	0	-0.078	-0.027	44.097	0.003	0.003	0.000	0.000	0.000	0.000
39	C	49	ALA	0	0.043	0.029	46.319	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	50	ASP	-1	-0.839	-0.900	45.953	0.029	0.029	0.000	0.000	0.000	0.000
41	C	51	THR	0	-0.004	-0.021	43.120	0.000	0.000	0.000	0.000	0.000	0.000
42	C	52	ALA	0	-0.001	0.007	40.184	0.002	0.002	0.000	0.000	0.000	0.000
43	C	53	THR	0	0.000	0.016	38.590	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	54	ASP	-1	-0.808	-0.906	35.415	0.025	0.025	0.000	0.000	0.000	0.000
45	C	55	LYS	1	0.859	0.917	32.524	-0.014	-0.014	0.000	0.000	0.000	0.000
46	C	56	VAL	0	0.054	0.043	33.566	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	57	LEU	0	0.069	0.021	27.468	0.011	0.011	0.000	0.000	0.000	0.000
48	C	58	ALA	0	-0.021	-0.013	29.430	0.012	0.012	0.000	0.000	0.000	0.000
49	C	59	ALA	0	-0.033	-0.022	31.083	0.011	0.011	0.000	0.000	0.000	0.000
50	C	60	GLU	-1	-0.867	-0.925	27.347	0.068	0.068	0.000	0.000	0.000	0.000
51	C	61	ARG	1	0.866	0.933	24.710	-0.181	-0.181	0.000	0.000	0.000	0.000
52	C	62	TYR	0	-0.043	-0.067	18.295	0.011	0.011	0.000	0.000	0.000	0.000
53	C	63	TYR	0	-0.011	-0.007	23.494	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	64	THR	0	-0.022	-0.025	21.410	0.003	0.003	0.000	0.000	0.000	0.000
55	C	65	ILE	0	-0.010	0.001	24.067	-0.022	-0.022	0.000	0.000	0.000	0.000
56	C	66	LYS	1	0.844	0.903	24.603	-0.291	-0.291	0.000	0.000	0.000	0.000
57	C	67	LEU	0	-0.035	-0.021	23.835	-0.022	-0.022	0.000	0.000	0.000	0.000
58	C	68	ALA	0	0.036	0.022	25.689	-0.024	-0.024	0.000	0.000	0.000	0.000
59	C	69	SER	0	0.008	0.011	25.509	0.025	0.025	0.000	0.000	0.000	0.000
60	C	70	TRP	0	-0.008	-0.005	19.654	-0.010	-0.010	0.000	0.000	0.000	0.000
61	C	71	THR	0	0.000	-0.023	25.877	0.004	0.004	0.000	0.000	0.000	0.000
62	C	72	LYS	1	0.863	0.914	27.484	-0.265	-0.265	0.000	0.000	0.000	0.000
63	C	73	THR	0	-0.027	-0.011	29.104	-0.010	-0.010	0.000	0.000	0.000	0.000
64	C	74	GLN	0	0.022	0.053	28.294	0.001	0.001	0.000	0.000	0.000	0.000
65	C	75	GLU	-1	-0.822	-0.900	29.581	0.173	0.173	0.000	0.000	0.000	0.000
66	C	76	SER	0	-0.043	-0.047	27.771	0.006	0.006	0.000	0.000	0.000	0.000
67	C	77	PHE	0	-0.019	-0.030	28.206	-0.015	-0.015	0.000	0.000	0.000	0.000
68	C	78	ASP	-1	-0.738	-0.803	29.803	0.180	0.180	0.000	0.000	0.000	0.000
69	C	79	HIS	0	-0.079	-0.070	28.461	0.013	0.013	0.000	0.000	0.000	0.000
70	C	80	ILE	0	0.042	0.042	27.563	-0.012	-0.012	0.000	0.000	0.000	0.000
71	C	81	ARG	1	0.760	0.848	28.366	-0.142	-0.142	0.000	0.000	0.000	0.000
72	C	82	VAL	0	0.008	-0.008	26.940	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	83	PRO	0	0.050	0.031	29.936	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	84	LEU	0	-0.023	0.012	27.423	0.006	0.006	0.000	0.000	0.000	0.000
75	C	85	PRO	0	0.043	-0.009	32.088	-0.008	-0.008	0.000	0.000	0.000	0.000
76	C	86	HIS	0	0.015	-0.008	33.230	0.010	0.010	0.000	0.000	0.000	0.000
77	C	87	ALA	0	-0.012	0.017	30.465	0.000	0.000	0.000	0.000	0.000	0.000
78	C	88	LEU	0	-0.070	-0.041	27.846	0.008	0.008	0.000	0.000	0.000	0.000
79	C	89	ALA	0	0.020	0.006	32.325	-0.007	-0.007	0.000	0.000	0.000	0.000
80	C	90	GLY	0	0.021	0.012	35.192	-0.009	-0.009	0.000	0.000	0.000	0.000
81	C	91	GLU	-1	-0.871	-0.931	35.861	0.110	0.110	0.000	0.000	0.000	0.000
82	C	92	ASN	0	-0.019	-0.008	30.384	-0.010	-0.010	0.000	0.000	0.000	0.000
83	C	93	GLY	0	0.012	0.006	31.128	0.013	0.013	0.000	0.000	0.000	0.000
84	C	94	GLY	0	0.001	-0.001	32.448	-0.005	-0.005	0.000	0.000	0.000	0.000
85	C	95	VAL	0	0.039	0.004	33.154	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	96	PHE	0	0.023	0.022	31.501	-0.009	-0.009	0.000	0.000	0.000	0.000
87	C	97	SER	0	-0.004	0.000	33.580	-0.011	-0.011	0.000	0.000	0.000	0.000
88	C	98	SER	0	-0.024	-0.015	35.836	-0.010	-0.010	0.000	0.000	0.000	0.000
89	C	99	THR	0	-0.003	-0.003	36.917	-0.009	-0.009	0.000	0.000	0.000	0.000
90	C	100	LEU	0	0.037	0.020	35.470	-0.006	-0.006	0.000	0.000	0.000	0.000
91	C	101	ARG	1	0.851	0.915	38.535	-0.099	-0.099	0.000	0.000	0.000	0.000
92	C	102	ARG	1	0.886	0.941	41.341	-0.075	-0.075	0.000	0.000	0.000	0.000
93	C	103	HIS	0	0.007	0.005	40.970	-0.009	-0.009	0.000	0.000	0.000	0.000
94	C	104	TYR	0	-0.065	-0.017	42.796	0.003	0.003	0.000	0.000	0.000	0.000
95	C	105	LEU	0	0.000	-0.007	41.833	0.003	0.003	0.000	0.000	0.000	0.000
96	C	106	CYS	0	-0.039	-0.013	35.951	0.003	0.003	0.000	0.000	0.000	0.000
97	C	107	LYS	1	0.855	0.955	35.003	-0.037	-0.037	0.000	0.000	0.000	0.000
98	C	108	CYS	0	-0.006	-0.016	30.540	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	109	GLY	0	0.016	0.024	28.225	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	110	TRP	0	0.000	0.009	25.599	0.008	0.008	0.000	0.000	0.000	0.000
101	C	111	ARG	1	0.814	0.893	18.075	-0.163	-0.163	0.000	0.000	0.000	0.000
102	C	112	ILE	0	0.002	-0.024	20.726	0.006	0.006	0.000	0.000	0.000	0.000
103	C	113	GLN	0	0.020	0.013	13.373	0.009	0.009	0.000	0.000	0.000	0.000
104	C	114	VAL	0	-0.003	0.009	17.660	-0.027	-0.027	0.000	0.000	0.000	0.000
105	C	115	GLN	0	-0.042	-0.055	15.901	0.048	0.048	0.000	0.000	0.000	0.000
106	C	116	CYS	0	-0.034	-0.026	15.916	-0.099	-0.099	0.000	0.000	0.000	0.000
107	C	117	ASN	0	0.025	0.015	14.606	0.088	0.088	0.000	0.000	0.000	0.000
108	C	118	ALA	0	0.029	0.004	15.581	-0.089	-0.089	0.000	0.000	0.000	0.000
109	C	119	SER	0	-0.032	-0.037	15.219	0.022	0.022	0.000	0.000	0.000	0.000
110	C	120	GLN	0	0.030	0.013	11.222	0.037	0.037	0.000	0.000	0.000	0.000
111	C	121	PHE	0	-0.003	-0.005	15.531	-0.043	-0.043	0.000	0.000	0.000	0.000
112	C	122	HIS	0	-0.053	0.016	18.400	-0.021	-0.021	0.000	0.000	0.000	0.000
113	C	123	ALA	0	0.008	0.004	18.739	0.035	0.035	0.000	0.000	0.000	0.000
114	C	124	GLY	0	0.070	0.027	20.091	-0.027	-0.027	0.000	0.000	0.000	0.000
115	C	125	SER	0	-0.059	-0.041	19.060	0.050	0.050	0.000	0.000	0.000	0.000
116	C	126	LEU	0	0.038	0.034	19.354	-0.050	-0.050	0.000	0.000	0.000	0.000
117	C	127	LEU	0	-0.010	-0.003	19.889	0.033	0.033	0.000	0.000	0.000	0.000
118	C	128	VAL	0	0.013	0.001	18.710	-0.015	-0.015	0.000	0.000	0.000	0.000
119	C	129	PHE	0	0.013	-0.014	21.233	-0.002	-0.002	0.000	0.000	0.000	0.000
120	C	130	MET	0	-0.017	0.029	23.782	0.007	0.007	0.000	0.000	0.000	0.000
121	C	131	ALA	0	0.002	-0.013	26.153	-0.011	-0.011	0.000	0.000	0.000	0.000
122	C	132	PRO	0	-0.018	-0.009	29.729	0.003	0.003	0.000	0.000	0.000	0.000
123	C	133	GLU	-1	-0.835	-0.918	32.766	0.080	0.080	0.000	0.000	0.000	0.000
124	C	134	PHE	0	-0.032	-0.003	31.391	0.001	0.001	0.000	0.000	0.000	0.000
125	C	135	ASP	-1	-0.704	-0.848	34.545	0.111	0.111	0.000	0.000	0.000	0.000
126	C	136	THR	0	0.007	-0.022	34.048	0.008	0.008	0.000	0.000	0.000	0.000
127	C	137	SER	0	-0.039	-0.025	36.465	0.001	0.001	0.000	0.000	0.000	0.000
128	C	138	ASN	0	0.027	0.015	39.101	0.002	0.002	0.000	0.000	0.000	0.000
129	C	139	HIS	1	0.879	0.934	38.479	-0.118	-0.118	0.000	0.000	0.000	0.000
130	C	140	SER	0	0.002	0.020	41.385	0.000	0.000	0.000	0.000	0.000	0.000
131	C	141	THR	0	-0.022	-0.019	43.105	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	142	GLU	-1	-0.849	-0.928	46.212	0.076	0.076	0.000	0.000	0.000	0.000
133	C	143	VAL	0	-0.003	-0.009	48.228	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	144	GLU	-1	-0.870	-0.931	47.502	0.074	0.074	0.000	0.000	0.000	0.000
135	C	145	PRO	0	-0.009	0.005	43.601	0.002	0.002	0.000	0.000	0.000	0.000
136	C	146	ARG	1	0.911	0.944	45.307	-0.077	-0.077	0.000	0.000	0.000	0.000
137	C	147	ALA	0	0.045	0.008	44.266	0.005	0.005	0.000	0.000	0.000	0.000
138	C	148	ASP	-1	-0.910	-0.945	42.908	0.096	0.096	0.000	0.000	0.000	0.000
139	C	149	THR	0	-0.045	-0.036	41.842	0.005	0.005	0.000	0.000	0.000	0.000
140	C	150	ALA	0	-0.003	0.013	40.945	0.005	0.005	0.000	0.000	0.000	0.000
141	C	151	PHE	0	0.008	0.018	37.299	0.005	0.005	0.000	0.000	0.000	0.000
142	C	152	LYS	1	0.896	0.939	36.254	-0.116	-0.116	0.000	0.000	0.000	0.000
143	C	153	VAL	0	0.003	0.004	30.159	0.001	0.001	0.000	0.000	0.000	0.000
144	C	154	ASP	-1	-0.806	-0.862	31.843	0.169	0.169	0.000	0.000	0.000	0.000
145	C	155	ALA	0	0.006	0.003	32.139	0.011	0.011	0.000	0.000	0.000	0.000
146	C	156	ASN	0	-0.021	-0.014	33.425	0.011	0.011	0.000	0.000	0.000	0.000
147	C	157	TRP	0	0.000	-0.019	25.131	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	158	GLN	0	-0.071	-0.021	32.231	-0.022	-0.022	0.000	0.000	0.000	0.000
149	C	159	LYS	1	0.796	0.860	33.183	-0.167	-0.167	0.000	0.000	0.000	0.000
150	C	160	HIS	1	0.906	0.938	33.201	-0.171	-0.171	0.000	0.000	0.000	0.000
151	C	161	ALA	0	0.020	0.004	35.262	-0.005	-0.005	0.000	0.000	0.000	0.000
152	C	162	GLN	0	-0.020	-0.017	37.011	-0.005	-0.005	0.000	0.000	0.000	0.000
153	C	163	ILE	0	0.039	0.011	34.287	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	164	LEU	0	-0.014	0.018	36.121	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	165	THR	0	0.022	0.013	38.880	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	166	GLY	0	0.046	0.016	40.895	-0.005	-0.005	0.000	0.000	0.000	0.000
157	C	167	HIS	0	-0.059	-0.027	42.112	0.002	0.002	0.000	0.000	0.000	0.000
158	C	168	ALA	0	0.039	0.026	43.902	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	169	TYR	0	-0.026	-0.028	42.547	0.002	0.002	0.000	0.000	0.000	0.000
160	C	170	VAL	0	0.027	0.013	48.644	-0.003	-0.003	0.000	0.000	0.000	0.000
161	C	171	ASN	0	0.045	0.019	50.874	0.002	0.002	0.000	0.000	0.000	0.000
162	C	172	THR	0	-0.004	-0.016	51.415	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	173	THR	0	0.043	0.027	52.391	0.000	0.000	0.000	0.000	0.000	0.000
164	C	174	THR	0	-0.025	-0.014	54.441	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	175	LYS	1	0.814	0.896	45.835	-0.086	-0.086	0.000	0.000	0.000	0.000
166	C	176	VAL	0	0.021	0.020	51.093	0.001	0.001	0.000	0.000	0.000	0.000
167	C	177	ASN	0	-0.047	-0.017	53.329	-0.002	-0.002	0.000	0.000	0.000	0.000
168	C	178	VAL	0	-0.046	-0.023	49.199	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	179	PRO	0	0.003	0.012	49.081	0.003	0.003	0.000	0.000	0.000	0.000
170	C	180	LEU	0	-0.026	-0.019	43.244	0.004	0.004	0.000	0.000	0.000	0.000
171	C	181	ALA	0	-0.014	0.010	44.595	-0.003	-0.003	0.000	0.000	0.000	0.000
172	C	182	LEU	0	0.018	-0.018	43.349	0.003	0.003	0.000	0.000	0.000	0.000
173	C	183	ASN	0	-0.034	-0.001	40.311	-0.001	-0.001	0.000	0.000	0.000	0.000
174	C	184	HIS	0	-0.019	0.001	39.265	0.011	0.011	0.000	0.000	0.000	0.000
175	C	185	GLN	0	0.034	0.011	33.503	0.010	0.010	0.000	0.000	0.000	0.000
176	C	186	ASN	0	0.060	0.033	35.485	0.012	0.012	0.000	0.000	0.000	0.000
177	C	187	PHE	0	0.041	-0.007	30.984	0.000	0.000	0.000	0.000	0.000	0.000
178	C	188	TRP	0	-0.006	0.006	30.201	0.016	0.016	0.000	0.000	0.000	0.000
179	C	189	GLN	0	0.012	0.003	30.267	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	190	TRP	0	0.020	0.007	27.788	0.002	0.002	0.000	0.000	0.000	0.000
181	C	191	THR	0	-0.024	-0.010	24.434	0.015	0.015	0.000	0.000	0.000	0.000
182	C	192	THR	0	-0.068	-0.051	25.453	-0.004	-0.004	0.000	0.000	0.000	0.000
183	C	193	TYR	0	0.035	0.034	27.048	-0.013	-0.013	0.000	0.000	0.000	0.000
184	C	194	PRO	0	-0.016	0.004	23.607	0.012	0.012	0.000	0.000	0.000	0.000
185	C	195	HIS	1	0.877	0.926	20.712	-0.204	-0.204	0.000	0.000	0.000	0.000
186	C	196	GLN	0	0.000	-0.007	14.284	0.077	0.077	0.000	0.000	0.000	0.000
187	C	197	ILE	0	0.010	0.002	16.630	-0.028	-0.028	0.000	0.000	0.000	0.000
188	C	198	LEU	0	0.015	0.022	14.884	0.069	0.069	0.000	0.000	0.000	0.000
189	C	199	ASN	0	-0.007	-0.016	14.568	-0.071	-0.071	0.000	0.000	0.000	0.000
190	C	200	LEU	0	0.047	0.028	13.913	0.130	0.130	0.000	0.000	0.000	0.000
191	C	201	ARG	1	0.969	0.998	13.745	-0.579	-0.579	0.000	0.000	0.000	0.000
192	C	202	THR	0	-0.064	-0.033	10.009	0.086	0.086	0.000	0.000	0.000	0.000
193	C	203	ASN	0	0.009	-0.007	9.155	0.367	0.367	0.000	0.000	0.000	0.000
194	C	204	THR	0	0.054	0.032	10.677	-0.103	-0.103	0.000	0.000	0.000	0.000
195	C	205	THR	0	0.003	0.011	11.669	-0.026	-0.026	0.000	0.000	0.000	0.000
196	C	206	CYS	0	-0.042	0.015	12.714	0.061	0.061	0.000	0.000	0.000	0.000
197	C	207	ASP	-1	-0.799	-0.883	13.288	0.687	0.687	0.000	0.000	0.000	0.000
198	C	208	LEU	0	-0.012	-0.001	15.884	-0.051	-0.051	0.000	0.000	0.000	0.000
199	C	209	GLU	-1	-0.742	-0.868	19.266	0.101	0.101	0.000	0.000	0.000	0.000
200	C	210	VAL	0	-0.027	0.016	21.989	-0.017	-0.017	0.000	0.000	0.000	0.000
201	C	211	PRO	0	-0.013	0.010	25.540	0.000	0.000	0.000	0.000	0.000	0.000
202	C	212	TYR	0	0.005	-0.013	28.522	0.010	0.010	0.000	0.000	0.000	0.000
203	C	213	VAL	0	-0.014	-0.009	31.579	-0.010	-0.010	0.000	0.000	0.000	0.000
204	C	214	ASN	0	0.032	0.015	34.138	0.009	0.009	0.000	0.000	0.000	0.000
205	C	215	VAL	0	0.043	0.024	37.497	-0.006	-0.006	0.000	0.000	0.000	0.000
206	C	216	CYS	0	-0.015	-0.003	40.480	-0.005	-0.005	0.000	0.000	0.000	0.000
207	C	217	PRO	0	0.024	0.010	39.861	0.004	0.004	0.000	0.000	0.000	0.000
208	C	218	THR	0	0.022	0.002	38.987	0.003	0.003	0.000	0.000	0.000	0.000
209	C	219	SER	0	0.064	0.037	38.277	-0.002	-0.002	0.000	0.000	0.000	0.000
210	C	220	SER	0	0.056	0.047	40.180	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	221	TRP	0	-0.006	-0.037	38.257	0.005	0.005	0.000	0.000	0.000	0.000
212	C	222	THR	0	-0.037	-0.031	40.039	0.004	0.004	0.000	0.000	0.000	0.000
213	C	223	GLN	0	-0.009	0.009	42.627	0.001	0.001	0.000	0.000	0.000	0.000
214	C	224	HIS	0	-0.065	-0.043	38.381	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	225	ALA	0	-0.013	0.008	35.357	0.001	0.001	0.000	0.000	0.000	0.000
216	C	226	ASN	0	-0.007	0.001	33.899	0.009	0.009	0.000	0.000	0.000	0.000
217	C	227	TRP	0	-0.022	-0.013	28.543	0.004	0.004	0.000	0.000	0.000	0.000
218	C	228	THR	0	0.005	0.004	30.297	0.001	0.001	0.000	0.000	0.000	0.000
219	C	229	LEU	0	0.004	0.002	22.971	0.004	0.004	0.000	0.000	0.000	0.000
220	C	230	VAL	0	-0.017	-0.015	25.977	-0.004	-0.004	0.000	0.000	0.000	0.000
221	C	231	ILE	0	-0.003	0.004	22.394	0.023	0.023	0.000	0.000	0.000	0.000
222	C	232	ALA	0	0.030	0.013	24.537	-0.018	-0.018	0.000	0.000	0.000	0.000
223	C	233	VAL	0	0.012	0.021	24.103	0.031	0.031	0.000	0.000	0.000	0.000
224	C	234	LEU	0	-0.036	-0.007	21.461	-0.030	-0.030	0.000	0.000	0.000	0.000
225	C	235	THR	0	-0.029	-0.001	22.568	-0.029	-0.029	0.000	0.000	0.000	0.000
226	C	236	PRO	0	0.050	0.019	23.852	0.032	0.032	0.000	0.000	0.000	0.000
227	C	237	LEU	0	-0.009	0.010	22.170	0.015	0.015	0.000	0.000	0.000	0.000
228	C	238	GLN	0	-0.023	-0.017	23.497	-0.044	-0.044	0.000	0.000	0.000	0.000
229	C	239	TYR	0	0.080	0.021	23.219	0.026	0.026	0.000	0.000	0.000	0.000
230	C	240	SER	0	0.038	0.028	24.857	-0.029	-0.029	0.000	0.000	0.000	0.000
231	C	241	GLN	0	0.031	0.012	26.727	0.021	0.021	0.000	0.000	0.000	0.000
232	C	242	GLY	0	0.036	0.019	27.354	-0.004	-0.004	0.000	0.000	0.000	0.000
233	C	243	SER	0	-0.048	-0.018	22.628	0.021	0.021	0.000	0.000	0.000	0.000
234	C	244	ALA	0	0.013	0.003	21.740	-0.019	-0.019	0.000	0.000	0.000	0.000
235	C	245	THR	0	0.030	0.010	23.774	0.019	0.019	0.000	0.000	0.000	0.000
236	C	246	THR	0	-0.011	-0.001	25.134	-0.011	-0.011	0.000	0.000	0.000	0.000
237	C	247	ILE	0	0.007	0.015	20.338	0.036	0.036	0.000	0.000	0.000	0.000
238	C	248	GLU	-1	-0.809	-0.890	22.049	0.305	0.305	0.000	0.000	0.000	0.000
239	C	249	ILE	0	-0.002	0.008	20.968	0.058	0.058	0.000	0.000	0.000	0.000
240	C	250	THR	0	-0.016	-0.011	20.249	-0.058	-0.058	0.000	0.000	0.000	0.000
241	C	251	ALA	0	0.051	0.030	20.605	0.034	0.034	0.000	0.000	0.000	0.000
242	C	252	SER	0	0.004	0.026	19.178	-0.031	-0.031	0.000	0.000	0.000	0.000
243	C	253	ILE	0	-0.006	-0.011	21.291	0.005	0.005	0.000	0.000	0.000	0.000
244	C	254	GLN	0	0.040	0.024	21.361	-0.037	-0.037	0.000	0.000	0.000	0.000
245	C	255	PRO	0	-0.012	0.022	24.780	-0.004	-0.004	0.000	0.000	0.000	0.000
246	C	256	VAL	0	-0.021	-0.027	24.583	-0.009	-0.009	0.000	0.000	0.000	0.000
247	C	257	LYS	1	0.870	0.922	27.102	-0.048	-0.048	0.000	0.000	0.000	0.000
248	C	258	PRO	0	-0.007	-0.008	30.034	-0.007	-0.007	0.000	0.000	0.000	0.000
249	C	259	VAL	0	-0.037	-0.009	32.833	-0.005	-0.005	0.000	0.000	0.000	0.000
250	C	260	PHE	0	-0.022	-0.024	34.825	0.005	0.005	0.000	0.000	0.000	0.000
251	C	261	ASN	0	0.032	-0.002	39.424	-0.004	-0.004	0.000	0.000	0.000	0.000
252	C	262	GLY	0	0.033	0.006	43.071	0.004	0.004	0.000	0.000	0.000	0.000
253	C	263	LEU	0	-0.008	0.007	44.407	0.004	0.004	0.000	0.000	0.000	0.000
254	C	264	ARG	1	0.848	0.916	44.058	-0.063	-0.063	0.000	0.000	0.000	0.000
255	C	265	HIS	0	0.054	0.036	47.173	0.001	0.001	0.000	0.000	0.000	0.000
256	C	266	THR	0	-0.019	-0.022	44.591	0.002	0.002	0.000	0.000	0.000	0.000
257	C	267	VAL	0	0.001	0.023	43.232	-0.002	-0.002	0.000	0.000	0.000	0.000
258	C	268	VAL	0	0.041	0.021	45.273	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:11:SER)