FMO DATABASE

FMODB ID: Z6M4N

Calculation Name: 1B35-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B35

Chain ID: C

ChEMBL ID:

UniProt ID: P13418

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	OptH
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	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3424960.589188
FMO2-HF: Nuclear repulsion	3311542.447406
FMO2-HF: Total energy	-113418.141782
FMO2-MP2: Total energy	-113743.332209

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:1:SER)

Summations of interaction energy for fragment #1(C: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.
-3.223	0.606	0.061	-1.977	-1.912	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / 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	C	3	PRO	0	0.007	0.011	3.167	-3.370	0.434	0.062	-1.973	-1.893	0.008
4	C	4	THR	0	0.021	0.010	5.156	-0.043	-0.018	-0.001	-0.004	-0.019	0.000
5	C	5	VAL	0	-0.003	-0.011	8.779	-0.005	-0.005	0.000	0.000	0.000	0.000
6	C	6	GLN	0	0.017	0.000	10.187	0.026	0.026	0.000	0.000	0.000	0.000
7	C	7	GLY	0	0.001	0.016	13.800	0.008	0.008	0.000	0.000	0.000	0.000
8	C	8	LYS	1	0.974	0.984	15.797	0.153	0.153	0.000	0.000	0.000	0.000
9	C	9	ILE	0	0.034	0.025	18.848	-0.005	-0.005	0.000	0.000	0.000	0.000
10	C	10	GLY	0	-0.086	-0.043	21.186	0.007	0.007	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.874	-0.924	23.676	-0.085	-0.085	0.000	0.000	0.000	0.000
12	C	12	CYS	0	-0.043	-0.039	26.649	0.003	0.003	0.000	0.000	0.000	0.000
13	C	13	LYS	1	0.960	0.995	28.644	0.053	0.053	0.000	0.000	0.000	0.000
14	C	14	LEU	0	0.044	0.014	28.289	0.001	0.001	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.908	0.944	31.955	0.050	0.050	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.032	0.027	33.801	0.000	0.000	0.000	0.000	0.000	0.000
17	C	17	GLN	0	0.042	-0.004	36.292	0.002	0.002	0.000	0.000	0.000	0.000
18	C	18	GLY	0	-0.049	-0.027	36.686	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	19	ARG	1	0.958	0.980	36.232	0.043	0.043	0.000	0.000	0.000	0.000
20	C	20	MET	0	0.030	0.038	40.637	0.001	0.001	0.000	0.000	0.000	0.000
21	C	21	ALA	0	0.000	0.005	42.830	0.001	0.001	0.000	0.000	0.000	0.000
22	C	22	ASN	0	-0.077	-0.042	42.767	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	23	PHE	0	0.055	0.032	44.699	0.001	0.001	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.887	-0.927	42.197	-0.031	-0.031	0.000	0.000	0.000	0.000
25	C	25	GLY	0	-0.043	-0.033	38.611	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	26	MET	0	-0.027	-0.032	32.285	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.811	-0.864	36.392	-0.027	-0.027	0.000	0.000	0.000	0.000
28	C	28	MET	0	-0.074	-0.052	30.352	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	29	SER	0	-0.040	-0.041	33.657	0.000	0.000	0.000	0.000	0.000	0.000
30	C	30	HIS	0	-0.012	0.007	29.523	0.000	0.000	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.898	0.946	33.229	0.021	0.021	0.000	0.000	0.000	0.000
32	C	32	MET	0	0.027	0.008	34.479	0.000	0.000	0.000	0.000	0.000	0.000
33	C	33	ALA	0	-0.030	-0.001	36.918	0.002	0.002	0.000	0.000	0.000	0.000
34	C	34	LEU	0	0.036	0.014	33.180	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	35	SER	0	0.021	0.021	32.736	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	36	SER	0	-0.016	-0.013	28.818	0.000	0.000	0.000	0.000	0.000	0.000
37	C	37	THR	0	0.040	-0.014	31.432	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.114	-0.043	33.744	0.000	0.000	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.896	-0.965	37.281	-0.021	-0.021	0.000	0.000	0.000	0.000
40	C	40	ILE	0	-0.047	-0.002	39.967	0.001	0.001	0.000	0.000	0.000	0.000
41	C	41	GLU	-1	-0.913	-0.956	43.417	-0.009	-0.009	0.000	0.000	0.000	0.000
42	C	42	THR	0	-0.030	-0.015	44.878	0.000	0.000	0.000	0.000	0.000	0.000
43	C	43	ASN	0	0.009	-0.006	47.782	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	44	GLU	-1	-0.900	-0.957	50.507	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	45	GLY	0	-0.009	-0.010	54.254	0.001	0.001	0.000	0.000	0.000	0.000
46	C	46	LEU	0	-0.040	-0.006	50.411	0.001	0.001	0.000	0.000	0.000	0.000
47	C	47	ALA	0	-0.007	-0.007	54.944	0.001	0.001	0.000	0.000	0.000	0.000
48	C	48	GLY	0	-0.019	-0.004	58.090	0.000	0.000	0.000	0.000	0.000	0.000
49	C	49	THR	0	-0.056	-0.024	59.189	0.000	0.000	0.000	0.000	0.000	0.000
50	C	50	SER	0	0.028	0.008	56.934	0.000	0.000	0.000	0.000	0.000	0.000
51	C	51	LEU	0	-0.027	-0.015	56.308	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.813	-0.903	53.917	-0.014	-0.014	0.000	0.000	0.000	0.000
53	C	53	VAL	0	-0.040	-0.038	55.876	0.000	0.000	0.000	0.000	0.000	0.000
54	C	54	MET	0	-0.025	-0.012	51.618	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	ASP	-1	-0.804	-0.891	55.948	-0.016	-0.016	0.000	0.000	0.000	0.000
56	C	56	LEU	0	0.061	0.014	56.778	0.001	0.001	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.018	-0.002	59.398	0.001	0.001	0.000	0.000	0.000	0.000
58	C	58	ARG	1	0.845	0.936	59.479	0.013	0.013	0.000	0.000	0.000	0.000
59	C	59	VAL	0	-0.003	0.009	60.282	0.001	0.001	0.000	0.000	0.000	0.000
60	C	60	LEU	0	-0.027	-0.029	62.358	0.001	0.001	0.000	0.000	0.000	0.000
61	C	61	SER	0	-0.049	-0.022	65.197	0.000	0.000	0.000	0.000	0.000	0.000
62	C	62	ILE	0	0.022	0.024	65.200	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	PRO	0	-0.015	0.008	68.848	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	ASN	0	-0.029	-0.030	69.729	0.000	0.000	0.000	0.000	0.000	0.000
65	C	65	TYR	0	0.038	0.017	73.631	0.000	0.000	0.000	0.000	0.000	0.000
66	C	66	TRP	0	-0.030	-0.026	74.548	0.000	0.000	0.000	0.000	0.000	0.000
67	C	67	ASP	-1	-0.884	-0.957	77.779	-0.007	-0.007	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.899	0.962	81.473	0.006	0.006	0.000	0.000	0.000	0.000
69	C	69	PHE	0	0.006	0.013	85.041	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	THR	0	0.014	0.006	88.353	0.000	0.000	0.000	0.000	0.000	0.000
71	C	71	TRP	0	-0.011	0.003	91.984	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	LYS	1	0.995	0.985	94.211	0.006	0.006	0.000	0.000	0.000	0.000
73	C	73	THR	0	0.019	0.005	97.894	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	SER	0	-0.033	-0.022	100.965	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	ASP	-1	-0.871	-0.914	96.642	-0.006	-0.006	0.000	0.000	0.000	0.000
76	C	76	VAL	0	0.031	0.010	99.433	0.000	0.000	0.000	0.000	0.000	0.000
77	C	77	ILE	0	0.017	0.013	98.890	0.000	0.000	0.000	0.000	0.000	0.000
78	C	78	ASN	0	-0.023	-0.030	95.988	0.000	0.000	0.000	0.000	0.000	0.000
79	C	79	THR	0	-0.012	0.006	94.735	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	VAL	0	-0.010	-0.015	89.511	0.000	0.000	0.000	0.000	0.000	0.000
81	C	81	LEU	0	-0.032	-0.018	90.544	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	TRP	0	-0.032	-0.028	80.524	0.000	0.000	0.000	0.000	0.000	0.000
83	C	83	ASP	-1	-0.724	-0.842	84.308	-0.009	-0.009	0.000	0.000	0.000	0.000
84	C	84	ASN	0	-0.035	-0.021	78.171	0.000	0.000	0.000	0.000	0.000	0.000
85	C	85	TYR	0	0.055	0.020	76.869	0.000	0.000	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.008	-0.001	74.107	0.000	0.000	0.000	0.000	0.000	0.000
87	C	87	SER	0	0.023	0.003	71.444	0.000	0.000	0.000	0.000	0.000	0.000
88	C	88	PRO	0	0.098	0.043	67.415	0.001	0.001	0.000	0.000	0.000	0.000
89	C	89	PHE	0	-0.052	-0.015	67.280	0.000	0.000	0.000	0.000	0.000	0.000
90	C	90	LYS	1	0.838	0.937	70.147	0.011	0.011	0.000	0.000	0.000	0.000
91	C	91	VAL	0	0.027	0.003	69.200	0.000	0.000	0.000	0.000	0.000	0.000
92	C	92	LYS	1	0.903	0.970	72.534	0.008	0.008	0.000	0.000	0.000	0.000
93	C	93	PRO	0	0.080	0.035	75.747	0.000	0.000	0.000	0.000	0.000	0.000
94	C	94	TYR	0	0.020	0.019	77.071	0.000	0.000	0.000	0.000	0.000	0.000
95	C	95	SER	0	0.004	-0.008	78.640	0.000	0.000	0.000	0.000	0.000	0.000
96	C	96	ALA	0	0.040	0.019	82.175	0.000	0.000	0.000	0.000	0.000	0.000
97	C	97	THR	0	-0.012	0.005	84.642	0.000	0.000	0.000	0.000	0.000	0.000
98	C	98	ILE	0	-0.026	-0.001	78.570	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	THR	0	0.006	-0.014	79.104	0.000	0.000	0.000	0.000	0.000	0.000
100	C	100	ASP	-1	-0.806	-0.867	75.486	-0.007	-0.007	0.000	0.000	0.000	0.000
101	C	101	ARG	1	0.824	0.898	73.773	0.006	0.006	0.000	0.000	0.000	0.000
102	C	102	PHE	0	-0.017	-0.028	72.117	0.000	0.000	0.000	0.000	0.000	0.000
103	C	103	ARG	1	0.878	0.949	73.171	0.007	0.007	0.000	0.000	0.000	0.000
104	C	104	CYS	0	-0.056	-0.043	69.387	0.000	0.000	0.000	0.000	0.000	0.000
105	C	105	THR	0	0.077	0.050	70.537	0.000	0.000	0.000	0.000	0.000	0.000
106	C	106	HIS	0	0.101	0.038	65.046	0.000	0.000	0.000	0.000	0.000	0.000
107	C	107	MET	0	-0.017	0.015	65.685	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.008	0.016	66.518	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	109	LYS	1	0.941	0.962	61.985	0.010	0.010	0.000	0.000	0.000	0.000
110	C	110	VAL	0	0.026	0.022	60.894	0.000	0.000	0.000	0.000	0.000	0.000
111	C	111	ALA	0	0.041	0.018	62.337	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	112	ASN	0	-0.062	-0.038	63.962	0.000	0.000	0.000	0.000	0.000	0.000
113	C	113	ALA	0	-0.016	-0.010	59.280	0.000	0.000	0.000	0.000	0.000	0.000
114	C	114	PHE	0	0.029	0.021	56.836	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	115	THR	0	-0.035	-0.016	59.124	0.000	0.000	0.000	0.000	0.000	0.000
116	C	116	TYR	0	-0.048	-0.036	59.100	0.000	0.000	0.000	0.000	0.000	0.000
117	C	117	TRP	0	0.010	-0.003	62.394	0.000	0.000	0.000	0.000	0.000	0.000
118	C	118	ARG	1	0.926	0.962	62.782	0.017	0.017	0.000	0.000	0.000	0.000
119	C	119	GLY	0	0.050	0.038	65.629	0.000	0.000	0.000	0.000	0.000	0.000
120	C	120	SER	0	-0.061	-0.044	67.572	0.000	0.000	0.000	0.000	0.000	0.000
121	C	121	MET	0	-0.030	-0.016	69.410	0.000	0.000	0.000	0.000	0.000	0.000
122	C	122	VAL	0	0.001	0.007	72.189	0.000	0.000	0.000	0.000	0.000	0.000
123	C	123	TYR	0	-0.028	-0.023	74.578	0.000	0.000	0.000	0.000	0.000	0.000
124	C	124	THR	0	0.017	0.002	77.259	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PHE	0	-0.035	-0.013	79.906	0.000	0.000	0.000	0.000	0.000	0.000
126	C	126	LYS	1	0.883	0.922	79.130	0.007	0.007	0.000	0.000	0.000	0.000
127	C	127	PHE	0	-0.006	-0.020	85.160	0.000	0.000	0.000	0.000	0.000	0.000
128	C	128	VAL	0	0.023	0.017	87.797	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	LYS	1	0.864	0.947	90.187	0.005	0.005	0.000	0.000	0.000	0.000
130	C	130	THR	0	0.030	0.041	93.667	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	GLN	0	-0.042	-0.041	94.826	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	TYR	0	-0.027	-0.020	97.545	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	HIS	0	0.051	0.030	97.113	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	SER	0	-0.013	-0.028	98.295	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	GLY	0	0.044	0.033	97.584	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.902	0.963	95.236	0.006	0.006	0.000	0.000	0.000	0.000
137	C	137	LEU	0	0.024	0.025	90.457	0.000	0.000	0.000	0.000	0.000	0.000
138	C	138	ARG	1	0.847	0.923	90.939	0.007	0.007	0.000	0.000	0.000	0.000
139	C	139	ILE	0	0.025	0.023	84.711	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	SER	0	-0.020	-0.023	84.942	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	PHE	0	0.014	0.019	76.618	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	ILE	0	-0.009	-0.015	82.078	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	PRO	0	-0.031	-0.024	78.200	0.000	0.000	0.000	0.000	0.000	0.000
144	C	144	TYR	0	-0.058	-0.058	73.595	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	TYR	0	0.004	0.011	79.723	0.000	0.000	0.000	0.000	0.000	0.000
146	C	146	TYR	0	-0.037	-0.060	76.534	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	ASN	0	0.068	0.019	82.581	0.000	0.000	0.000	0.000	0.000	0.000
148	C	148	THR	0	0.033	-0.011	85.779	0.000	0.000	0.000	0.000	0.000	0.000
149	C	149	THR	0	-0.021	0.015	86.133	0.000	0.000	0.000	0.000	0.000	0.000
150	C	150	ILE	0	-0.015	-0.006	80.842	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	SER	0	-0.051	-0.015	83.725	0.000	0.000	0.000	0.000	0.000	0.000
152	C	152	THR	0	0.024	0.008	85.783	0.000	0.000	0.000	0.000	0.000	0.000
153	C	153	GLY	0	0.011	0.017	88.570	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	THR	0	0.015	0.011	90.322	0.000	0.000	0.000	0.000	0.000	0.000
155	C	155	PRO	0	-0.025	-0.005	87.687	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	ASP	-1	-0.842	-0.915	89.769	-0.009	-0.009	0.000	0.000	0.000	0.000
157	C	157	VAL	0	0.061	0.011	90.478	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.023	-0.019	91.111	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	ARG	1	0.913	0.962	87.395	0.010	0.010	0.000	0.000	0.000	0.000
160	C	160	THR	0	-0.035	0.000	85.844	0.000	0.000	0.000	0.000	0.000	0.000
161	C	161	GLN	0	-0.013	-0.003	81.842	0.000	0.000	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.906	0.931	85.317	0.009	0.009	0.000	0.000	0.000	0.000
163	C	163	ILE	0	0.013	0.033	84.417	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	VAL	0	-0.010	-0.012	87.815	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	VAL	0	-0.004	0.004	88.155	0.000	0.000	0.000	0.000	0.000	0.000
166	C	166	ASP	-1	-0.883	-0.954	91.451	-0.006	-0.006	0.000	0.000	0.000	0.000
167	C	167	LEU	0	-0.018	0.001	89.980	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	ARG	1	0.934	0.959	94.093	0.006	0.006	0.000	0.000	0.000	0.000
169	C	169	THR	0	0.049	0.011	93.313	0.000	0.000	0.000	0.000	0.000	0.000
170	C	170	SER	0	-0.019	-0.007	89.583	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	THR	0	0.023	0.001	88.264	0.000	0.000	0.000	0.000	0.000	0.000
172	C	172	ALA	0	0.013	0.021	83.678	0.000	0.000	0.000	0.000	0.000	0.000
173	C	173	VAL	0	-0.006	0.008	84.191	0.000	0.000	0.000	0.000	0.000	0.000
174	C	174	SER	0	-0.028	-0.015	78.903	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	PHE	0	0.015	0.011	78.979	0.000	0.000	0.000	0.000	0.000	0.000
176	C	176	THR	0	0.039	0.022	72.818	0.000	0.000	0.000	0.000	0.000	0.000
177	C	177	VAL	0	-0.036	-0.014	75.300	0.000	0.000	0.000	0.000	0.000	0.000
178	C	178	PRO	0	0.020	0.002	72.711	0.000	0.000	0.000	0.000	0.000	0.000
179	C	179	TYR	0	-0.004	0.001	67.699	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	ILE	0	-0.006	-0.006	71.435	0.000	0.000	0.000	0.000	0.000	0.000
181	C	181	GLY	0	0.056	0.023	71.321	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	SER	0	-0.014	0.005	71.401	0.000	0.000	0.000	0.000	0.000	0.000
183	C	183	ARG	1	0.934	0.975	66.212	0.016	0.016	0.000	0.000	0.000	0.000
184	C	184	PRO	0	0.017	0.004	62.970	0.001	0.001	0.000	0.000	0.000	0.000
185	C	185	TRP	0	0.028	0.017	59.144	0.000	0.000	0.000	0.000	0.000	0.000
186	C	186	LEU	0	0.004	0.020	65.169	0.000	0.000	0.000	0.000	0.000	0.000
187	C	187	TYR	0	0.008	-0.001	63.813	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	188	CYS	0	-0.023	0.007	64.634	0.001	0.001	0.000	0.000	0.000	0.000
189	C	189	ILE	0	-0.008	-0.029	66.588	0.000	0.000	0.000	0.000	0.000	0.000
190	C	190	ARG	1	0.909	0.977	69.348	0.010	0.010	0.000	0.000	0.000	0.000
191	C	191	PRO	0	0.057	0.008	72.194	0.000	0.000	0.000	0.000	0.000	0.000
192	C	192	GLU	-1	-0.910	-0.963	75.533	-0.009	-0.009	0.000	0.000	0.000	0.000
193	C	193	SER	0	-0.067	-0.019	72.225	0.000	0.000	0.000	0.000	0.000	0.000
194	C	194	SER	0	0.075	0.026	74.348	0.000	0.000	0.000	0.000	0.000	0.000
195	C	195	TRP	0	-0.012	0.001	69.277	0.000	0.000	0.000	0.000	0.000	0.000
196	C	196	LEU	0	-0.020	-0.012	72.244	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.036	0.002	75.411	0.000	0.000	0.000	0.000	0.000	0.000
198	C	198	LYS	1	0.934	0.967	77.177	0.012	0.012	0.000	0.000	0.000	0.000
199	C	199	ASP	-1	-0.908	-0.953	79.818	-0.011	-0.011	0.000	0.000	0.000	0.000
200	C	200	ASN	0	-0.049	-0.028	83.014	0.000	0.000	0.000	0.000	0.000	0.000
201	C	201	THR	0	0.036	0.024	83.295	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	ASP	-1	-0.866	-0.955	81.076	-0.010	-0.010	0.000	0.000	0.000	0.000
203	C	203	GLY	0	0.015	-0.006	78.004	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ALA	0	0.006	0.005	78.907	0.000	0.000	0.000	0.000	0.000	0.000
205	C	205	LEU	0	-0.048	-0.021	74.398	0.000	0.000	0.000	0.000	0.000	0.000
206	C	206	MET	0	0.022	0.007	74.677	0.000	0.000	0.000	0.000	0.000	0.000
207	C	207	TYR	0	0.029	0.025	74.793	0.000	0.000	0.000	0.000	0.000	0.000
208	C	208	ASN	0	-0.055	-0.033	70.545	-0.001	-0.001	0.000	0.000	0.000	0.000
209	C	209	CYS	0	-0.078	-0.037	69.997	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	VAL	0	-0.004	0.019	71.242	0.000	0.000	0.000	0.000	0.000	0.000
211	C	211	SER	0	0.058	0.044	73.334	0.000	0.000	0.000	0.000	0.000	0.000
212	C	212	GLY	0	0.036	0.028	75.112	0.000	0.000	0.000	0.000	0.000	0.000
213	C	213	ILE	0	-0.046	-0.005	78.615	0.000	0.000	0.000	0.000	0.000	0.000
214	C	214	VAL	0	-0.006	0.006	79.465	0.000	0.000	0.000	0.000	0.000	0.000
215	C	215	ARG	1	0.837	0.899	82.054	0.009	0.009	0.000	0.000	0.000	0.000
216	C	216	VAL	0	0.004	0.010	85.784	0.000	0.000	0.000	0.000	0.000	0.000
217	C	217	GLU	-1	-0.884	-0.963	88.432	-0.008	-0.008	0.000	0.000	0.000	0.000
218	C	218	VAL	0	0.007	0.020	92.067	0.000	0.000	0.000	0.000	0.000	0.000
219	C	219	LEU	0	-0.064	-0.021	95.327	0.000	0.000	0.000	0.000	0.000	0.000
220	C	220	ASN	0	-0.004	-0.021	96.991	0.000	0.000	0.000	0.000	0.000	0.000
221	C	221	GLN	0	0.005	-0.009	98.943	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	LEU	0	-0.036	0.000	96.774	0.000	0.000	0.000	0.000	0.000	0.000
223	C	223	VAL	0	0.013	0.003	99.727	0.000	0.000	0.000	0.000	0.000	0.000
224	C	224	ALA	0	-0.008	-0.021	101.125	0.000	0.000	0.000	0.000	0.000	0.000
225	C	225	ALA	0	0.009	0.021	102.861	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	GLN	0	0.020	-0.010	104.704	0.000	0.000	0.000	0.000	0.000	0.000
227	C	227	ASN	0	-0.012	0.001	105.573	0.000	0.000	0.000	0.000	0.000	0.000
228	C	228	VAL	0	-0.015	0.001	100.319	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	PHE	0	0.037	0.030	96.637	0.000	0.000	0.000	0.000	0.000	0.000
230	C	230	SER	0	0.027	0.003	99.542	0.000	0.000	0.000	0.000	0.000	0.000
231	C	231	GLU	-1	-0.958	-0.993	96.073	-0.005	-0.005	0.000	0.000	0.000	0.000
232	C	232	ILE	0	-0.029	-0.010	91.587	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	ASP	-1	-0.876	-0.932	88.622	-0.006	-0.006	0.000	0.000	0.000	0.000
234	C	234	VAL	0	-0.040	-0.027	86.162	0.000	0.000	0.000	0.000	0.000	0.000
235	C	235	ILE	0	0.023	0.012	81.782	0.000	0.000	0.000	0.000	0.000	0.000
236	C	236	CYS	0	-0.051	-0.024	81.293	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	GLU	-1	-0.850	-0.930	76.811	-0.007	-0.007	0.000	0.000	0.000	0.000
238	C	238	VAL	0	-0.040	-0.027	73.433	0.000	0.000	0.000	0.000	0.000	0.000
239	C	239	ASN	0	-0.023	-0.007	70.245	0.000	0.000	0.000	0.000	0.000	0.000
240	C	240	GLY	0	0.039	0.002	67.960	0.000	0.000	0.000	0.000	0.000	0.000
241	C	241	GLY	0	-0.006	0.009	69.006	0.000	0.000	0.000	0.000	0.000	0.000
242	C	242	PRO	0	-0.018	-0.039	65.809	0.000	0.000	0.000	0.000	0.000	0.000
243	C	243	ASP	-1	-0.803	-0.887	64.130	-0.014	-0.014	0.000	0.000	0.000	0.000
244	C	244	LEU	0	-0.086	-0.023	64.663	0.000	0.000	0.000	0.000	0.000	0.000
245	C	245	GLU	-1	-0.918	-0.952	59.095	-0.018	-0.018	0.000	0.000	0.000	0.000
246	C	246	PHE	0	-0.001	-0.035	59.953	0.000	0.000	0.000	0.000	0.000	0.000
247	C	247	ALA	0	0.006	0.000	57.428	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	248	GLY	0	0.011	0.010	56.061	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	249	PRO	0	-0.007	0.010	53.701	0.001	0.001	0.000	0.000	0.000	0.000
250	C	250	THR	0	-0.013	-0.002	54.973	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	251	CYS	0	-0.017	-0.004	56.654	0.000	0.000	0.000	0.000	0.000	0.000
252	C	252	PRO	0	-0.006	-0.001	58.058	0.000	0.000	0.000	0.000	0.000	0.000
253	C	253	ARG	1	0.871	0.948	61.212	0.014	0.014	0.000	0.000	0.000	0.000
254	C	254	TYR	0	-0.029	-0.010	64.417	0.000	0.000	0.000	0.000	0.000	0.000
255	C	255	VAL	0	0.032	0.005	62.240	0.000	0.000	0.000	0.000	0.000	0.000
256	C	256	PRO	0	-0.056	-0.040	63.050	0.000	0.000	0.000	0.000	0.000	0.000
257	C	257	TYR	0	-0.017	-0.024	66.070	0.000	0.000	0.000	0.000	0.000	0.000
258	C	258	ALA	0	0.011	0.000	68.163	0.000	0.000	0.000	0.000	0.000	0.000
259	C	259	GLY	0	0.007	0.018	70.098	0.000	0.000	0.000	0.000	0.000	0.000
260	C	260	ASP	-1	-0.839	-0.901	73.023	-0.005	-0.005	0.000	0.000	0.000	0.000
261	C	261	PHE	0	-0.054	-0.028	74.242	0.000	0.000	0.000	0.000	0.000	0.000
262	C	262	THR	0	-0.069	-0.039	79.239	0.000	0.000	0.000	0.000	0.000	0.000
263	C	263	LEU	0	0.080	0.034	82.442	0.000	0.000	0.000	0.000	0.000	0.000
264	C	264	ALA	0	-0.031	-0.032	84.708	0.000	0.000	0.000	0.000	0.000	0.000
265	C	265	ASP	-1	-0.824	-0.947	79.331	-0.005	-0.005	0.000	0.000	0.000	0.000
266	C	266	THR	0	0.047	0.051	79.915	0.000	0.000	0.000	0.000	0.000	0.000
267	C	267	ARG	1	1.006	0.995	81.156	0.003	0.003	0.000	0.000	0.000	0.000
268	C	268	LYS	1	0.851	0.942	81.960	0.005	0.005	0.000	0.000	0.000	0.000
269	C	269	ILE	0	0.030	0.021	76.607	0.000	0.000	0.000	0.000	0.000	0.000
270	C	270	GLU	-1	-0.945	-0.972	79.001	-0.003	-0.003	0.000	0.000	0.000	0.000
271	C	271	ALA	0	-0.027	-0.005	80.492	0.000	0.000	0.000	0.000	0.000	0.000
272	C	272	GLU	-1	-0.867	-0.945	79.265	-0.004	-0.004	0.000	0.000	0.000	0.000
273	C	273	ARG	1	0.975	0.979	72.652	0.003	0.003	0.000	0.000	0.000	0.000
274	C	274	THR	0	-0.008	0.009	77.519	0.000	0.000	0.000	0.000	0.000	0.000
275	C	275	GLN	0	-0.044	-0.012	79.938	0.000	0.000	0.000	0.000	0.000	0.000
276	C	276	GLU	-1	-0.977	-0.990	75.259	-0.003	-0.003	0.000	0.000	0.000	0.000
277	C	277	TYR	0	-0.103	-0.049	70.755	0.000	0.000	0.000	0.000	0.000	0.000
278	C	278	SER	0	-0.015	0.000	75.693	0.000	0.000	0.000	0.000	0.000	0.000
279	C	279	ASN	0	-0.034	-0.017	76.425	0.000	0.000	0.000	0.000	0.000	0.000
280	C	280	ASN	0	-0.098	-0.059	79.049	0.000	0.000	0.000	0.000	0.000	0.000
281	C	281	GLU	-1	-0.945	-0.978	82.165	-0.001	-0.001	0.000	0.000	0.000	0.000
282	C	282	ASP	-1	-0.962	-0.970	77.228	-0.001	-0.001	0.000	0.000	0.000	0.000

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