FMO DATABASE

FMODB ID: R9KL8

Calculation Name: 4WRT-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WRT

Chain ID: C

ChEMBL ID:

UniProt ID: Q5V8Z9

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2822496.55331
FMO2-HF: Nuclear repulsion	2720083.147008
FMO2-HF: Total energy	-102413.406302
FMO2-MP2: Total energy	-102707.056593

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(C:0:GLY)

Summations of interaction energy for fragment #1(C:0:GLY)

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.
0.99	2.579	0.032	-0.75	-0.869	0.002

Interaction energy analysis for fragmet #1(C:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.009

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	2	THR	0	-0.050	-0.032	3.156	0.331	1.920	0.032	-0.750	-0.869	0.002
4	C	3	LEU	0	0.085	0.039	4.852	0.376	0.376	0.000	0.000	0.000	0.000
5	C	4	ALA	0	0.092	0.054	6.527	0.345	0.345	0.000	0.000	0.000	0.000
6	C	5	LYS	1	0.921	0.958	5.794	0.437	0.437	0.000	0.000	0.000	0.000
7	C	6	ILE	0	0.014	0.014	8.829	0.156	0.156	0.000	0.000	0.000	0.000
8	C	7	GLU	-1	-0.917	-0.957	10.900	-0.760	-0.760	0.000	0.000	0.000	0.000
9	C	8	LEU	0	-0.010	-0.009	11.561	0.097	0.097	0.000	0.000	0.000	0.000
10	C	9	LEU	0	0.005	0.012	13.691	0.066	0.066	0.000	0.000	0.000	0.000
11	C	10	LYS	1	0.964	0.971	15.257	0.328	0.328	0.000	0.000	0.000	0.000
12	C	11	GLN	0	-0.058	-0.051	16.707	0.058	0.058	0.000	0.000	0.000	0.000
13	C	12	LEU	0	0.037	0.012	18.197	0.026	0.026	0.000	0.000	0.000	0.000
14	C	13	LEU	0	-0.041	-0.007	18.944	0.022	0.022	0.000	0.000	0.000	0.000
15	C	14	ARG	1	0.892	0.953	18.805	0.252	0.252	0.000	0.000	0.000	0.000
16	C	15	ASP	-1	-0.857	-0.921	23.601	-0.083	-0.083	0.000	0.000	0.000	0.000
17	C	16	ASN	0	0.014	-0.012	25.354	0.002	0.002	0.000	0.000	0.000	0.000
18	C	17	GLU	-1	-0.876	-0.931	27.846	-0.046	-0.046	0.000	0.000	0.000	0.000
19	C	18	ALA	0	0.024	0.013	22.803	0.008	0.008	0.000	0.000	0.000	0.000
20	C	19	LYS	1	0.898	0.953	23.845	0.098	0.098	0.000	0.000	0.000	0.000
21	C	20	THR	0	-0.039	-0.026	24.879	0.009	0.009	0.000	0.000	0.000	0.000
22	C	21	VAL	0	0.040	0.040	24.214	0.009	0.009	0.000	0.000	0.000	0.000
23	C	22	LEU	0	-0.021	-0.014	19.701	0.009	0.009	0.000	0.000	0.000	0.000
24	C	23	LYS	1	0.880	0.951	23.322	0.065	0.065	0.000	0.000	0.000	0.000
25	C	24	GLN	0	-0.021	-0.015	25.784	0.006	0.006	0.000	0.000	0.000	0.000
26	C	25	THR	0	-0.054	-0.017	25.126	0.007	0.007	0.000	0.000	0.000	0.000
27	C	26	THR	0	0.029	0.011	25.110	0.002	0.002	0.000	0.000	0.000	0.000
28	C	27	VAL	0	0.060	0.005	21.233	0.000	0.000	0.000	0.000	0.000	0.000
29	C	28	ASP	-1	-0.887	-0.931	23.690	0.063	0.063	0.000	0.000	0.000	0.000
30	C	29	GLN	0	0.011	0.008	26.742	0.000	0.000	0.000	0.000	0.000	0.000
31	C	30	TYR	0	0.057	0.032	20.188	-0.007	-0.007	0.000	0.000	0.000	0.000
32	C	31	ASN	0	-0.072	-0.062	24.370	0.005	0.005	0.000	0.000	0.000	0.000
33	C	32	ILE	0	-0.040	-0.008	26.221	0.000	0.000	0.000	0.000	0.000	0.000
34	C	33	ILE	0	0.032	0.013	23.970	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	34	ARG	1	0.895	0.960	20.182	-0.037	-0.037	0.000	0.000	0.000	0.000
36	C	35	LYS	1	0.908	0.944	25.329	-0.057	-0.057	0.000	0.000	0.000	0.000
37	C	36	PHE	0	0.015	0.034	28.463	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	37	ASN	0	-0.006	-0.021	29.079	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	38	THR	0	0.030	0.015	31.337	0.002	0.002	0.000	0.000	0.000	0.000
40	C	39	SER	0	-0.023	0.009	32.613	0.001	0.001	0.000	0.000	0.000	0.000
41	C	40	ARG	1	1.001	0.987	34.705	-0.009	-0.009	0.000	0.000	0.000	0.000
42	C	41	ILE	0	-0.016	-0.007	36.314	0.001	0.001	0.000	0.000	0.000	0.000
43	C	42	GLU	-1	-0.773	-0.854	38.061	0.015	0.015	0.000	0.000	0.000	0.000
44	C	43	LYS	1	0.979	0.976	40.109	-0.015	-0.015	0.000	0.000	0.000	0.000
45	C	44	ASN	0	-0.016	-0.012	43.330	0.002	0.002	0.000	0.000	0.000	0.000
46	C	45	PRO	0	0.073	0.025	39.569	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	46	SER	0	0.027	0.016	41.399	0.000	0.000	0.000	0.000	0.000	0.000
48	C	47	LEU	0	-0.032	-0.005	43.614	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	48	ARG	1	0.884	0.912	40.381	-0.015	-0.015	0.000	0.000	0.000	0.000
50	C	49	MET	0	0.037	0.030	36.233	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	50	LYS	1	0.952	0.970	41.040	-0.024	-0.024	0.000	0.000	0.000	0.000
52	C	51	TRP	0	0.008	0.014	43.795	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	52	ALA	0	0.042	0.012	39.030	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	53	MET	0	-0.058	-0.024	36.958	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	54	CYS	0	-0.038	-0.005	41.196	0.000	0.000	0.000	0.000	0.000	0.000
56	C	55	SER	0	-0.072	-0.035	40.350	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	56	ASN	0	0.034	0.004	40.067	0.003	0.003	0.000	0.000	0.000	0.000
58	C	57	PHE	0	-0.050	-0.043	35.338	0.000	0.000	0.000	0.000	0.000	0.000
59	C	58	PRO	0	-0.011	0.018	36.108	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	59	LEU	0	-0.033	-0.015	31.301	0.004	0.004	0.000	0.000	0.000	0.000
61	C	60	ALA	0	0.052	0.027	28.848	-0.006	-0.006	0.000	0.000	0.000	0.000
62	C	61	LEU	0	-0.018	-0.003	25.751	0.008	0.008	0.000	0.000	0.000	0.000
63	C	62	THR	0	0.010	-0.004	19.770	-0.006	-0.006	0.000	0.000	0.000	0.000
64	C	63	LYS	1	0.966	0.983	21.310	0.101	0.101	0.000	0.000	0.000	0.000
65	C	64	GLY	0	0.009	-0.008	19.014	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	65	ASP	-1	-0.870	-0.931	16.307	-0.164	-0.164	0.000	0.000	0.000	0.000
67	C	66	MET	0	-0.029	-0.027	17.252	0.007	0.007	0.000	0.000	0.000	0.000
68	C	67	ALA	0	0.039	0.028	20.781	0.007	0.007	0.000	0.000	0.000	0.000
69	C	68	ASN	0	-0.028	-0.029	21.758	0.013	0.013	0.000	0.000	0.000	0.000
70	C	69	ARG	1	0.942	0.982	18.688	0.016	0.016	0.000	0.000	0.000	0.000
71	C	70	ILE	0	-0.023	0.009	24.749	0.005	0.005	0.000	0.000	0.000	0.000
72	C	71	PRO	0	0.004	0.013	27.911	-0.008	-0.008	0.000	0.000	0.000	0.000
73	C	72	LEU	0	0.014	-0.011	30.690	0.004	0.004	0.000	0.000	0.000	0.000
74	C	73	GLU	-1	-0.931	-0.967	32.949	-0.018	-0.018	0.000	0.000	0.000	0.000
75	C	74	TYR	0	0.012	-0.013	35.000	0.000	0.000	0.000	0.000	0.000	0.000
76	C	75	LYS	1	0.935	0.968	36.881	0.003	0.003	0.000	0.000	0.000	0.000
77	C	76	GLY	0	0.070	0.046	40.354	0.002	0.002	0.000	0.000	0.000	0.000
78	C	77	ILE	0	-0.040	-0.009	38.298	0.000	0.000	0.000	0.000	0.000	0.000
79	C	78	GLN	0	0.043	0.018	37.516	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	79	LEU	0	-0.020	-0.005	32.595	0.004	0.004	0.000	0.000	0.000	0.000
81	C	80	LYS	1	0.863	0.944	27.224	0.042	0.042	0.000	0.000	0.000	0.000
82	C	81	THR	0	0.022	0.029	33.072	-0.004	-0.004	0.000	0.000	0.000	0.000
83	C	82	ASN	0	0.004	-0.021	31.896	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	83	ALA	0	-0.028	0.005	31.835	-0.005	-0.005	0.000	0.000	0.000	0.000
85	C	84	GLU	-1	-0.932	-0.979	28.042	-0.068	-0.068	0.000	0.000	0.000	0.000
86	C	85	ASP	-1	-0.838	-0.928	29.005	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	86	ILE	0	-0.034	-0.023	29.294	-0.005	-0.005	0.000	0.000	0.000	0.000
88	C	87	GLY	0	-0.034	-0.007	28.419	-0.002	-0.002	0.000	0.000	0.000	0.000
89	C	88	THR	0	-0.042	-0.041	24.785	-0.005	-0.005	0.000	0.000	0.000	0.000
90	C	89	LYS	1	0.956	0.977	24.255	0.069	0.069	0.000	0.000	0.000	0.000
91	C	90	GLY	0	-0.003	0.009	25.552	-0.012	-0.012	0.000	0.000	0.000	0.000
92	C	91	GLN	0	0.019	0.016	26.121	0.004	0.004	0.000	0.000	0.000	0.000
93	C	92	MET	0	0.035	0.027	29.059	0.007	0.007	0.000	0.000	0.000	0.000
94	C	93	CYS	0	-0.036	-0.027	30.861	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	94	SER	0	0.050	0.029	32.863	0.004	0.004	0.000	0.000	0.000	0.000
96	C	95	ILE	0	0.031	-0.005	33.996	0.002	0.002	0.000	0.000	0.000	0.000
97	C	96	ALA	0	0.026	0.011	35.197	0.004	0.004	0.000	0.000	0.000	0.000
98	C	97	ALA	0	0.002	0.012	31.021	0.001	0.001	0.000	0.000	0.000	0.000
99	C	98	VAL	0	0.021	0.007	30.604	0.002	0.002	0.000	0.000	0.000	0.000
100	C	99	THR	0	-0.011	-0.007	31.525	0.005	0.005	0.000	0.000	0.000	0.000
101	C	100	TRP	0	0.040	0.042	27.559	0.003	0.003	0.000	0.000	0.000	0.000
102	C	101	TRP	0	0.015	-0.002	22.195	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	102	ASN	0	-0.043	-0.031	28.864	0.007	0.007	0.000	0.000	0.000	0.000
104	C	103	THR	0	-0.060	-0.037	30.690	0.003	0.003	0.000	0.000	0.000	0.000
105	C	104	TYR	0	-0.061	-0.046	30.784	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	105	GLY	0	-0.005	0.019	27.078	-0.006	-0.006	0.000	0.000	0.000	0.000
107	C	106	PRO	0	-0.084	-0.041	21.863	0.000	0.000	0.000	0.000	0.000	0.000
108	C	107	ILE	0	0.035	0.014	23.976	0.007	0.007	0.000	0.000	0.000	0.000
109	C	108	GLY	0	-0.040	-0.013	20.383	0.004	0.004	0.000	0.000	0.000	0.000
110	C	109	ASP	-1	-0.875	-0.945	17.990	0.264	0.264	0.000	0.000	0.000	0.000
111	C	110	THR	0	-0.019	-0.018	20.069	0.012	0.012	0.000	0.000	0.000	0.000
112	C	111	GLU	-1	-0.854	-0.919	19.161	0.280	0.280	0.000	0.000	0.000	0.000
113	C	112	GLY	0	0.025	-0.001	19.969	0.031	0.031	0.000	0.000	0.000	0.000
114	C	113	PHE	0	0.001	-0.003	21.940	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	114	GLU	-1	-0.920	-0.980	24.020	0.133	0.133	0.000	0.000	0.000	0.000
116	C	115	ARG	1	0.802	0.901	20.299	-0.280	-0.280	0.000	0.000	0.000	0.000
117	C	116	VAL	0	-0.033	0.000	20.842	0.002	0.002	0.000	0.000	0.000	0.000
118	C	117	TYR	0	-0.049	-0.037	23.787	-0.007	-0.007	0.000	0.000	0.000	0.000
119	C	118	GLU	-1	-0.815	-0.907	27.120	0.151	0.151	0.000	0.000	0.000	0.000
120	C	119	SER	0	0.002	0.000	29.110	-0.015	-0.015	0.000	0.000	0.000	0.000
121	C	120	PHE	0	-0.073	-0.055	29.405	-0.011	-0.011	0.000	0.000	0.000	0.000
122	C	121	PHE	0	0.039	0.014	28.956	-0.009	-0.009	0.000	0.000	0.000	0.000
123	C	122	LEU	0	0.042	0.026	32.635	-0.008	-0.008	0.000	0.000	0.000	0.000
124	C	123	ARG	1	0.889	0.956	34.429	-0.100	-0.100	0.000	0.000	0.000	0.000
125	C	124	LYS	1	0.930	0.973	36.508	-0.084	-0.084	0.000	0.000	0.000	0.000
126	C	125	MET	0	0.013	0.028	37.312	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	126	ARG	1	0.850	0.901	36.777	-0.093	-0.093	0.000	0.000	0.000	0.000
128	C	127	LEU	0	-0.025	-0.012	41.188	-0.004	-0.004	0.000	0.000	0.000	0.000
129	C	128	ASP	-1	-0.887	-0.958	40.277	0.068	0.068	0.000	0.000	0.000	0.000
130	C	129	ASN	0	-0.087	-0.048	41.800	0.001	0.001	0.000	0.000	0.000	0.000
131	C	130	ALA	0	-0.015	0.022	44.665	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	131	THR	0	-0.027	-0.009	47.051	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	132	TRP	0	0.023	-0.004	47.939	0.000	0.000	0.000	0.000	0.000	0.000
134	C	133	GLY	0	0.003	-0.003	53.147	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	134	ARG	1	0.964	0.967	56.563	-0.030	-0.030	0.000	0.000	0.000	0.000
136	C	135	ILE	0	0.031	0.027	57.455	0.001	0.001	0.000	0.000	0.000	0.000
137	C	136	THR	0	-0.082	-0.041	59.534	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	137	PHE	0	0.034	-0.001	61.617	0.001	0.001	0.000	0.000	0.000	0.000
139	C	138	GLY	0	0.018	0.011	63.850	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	139	PRO	0	0.006	0.013	63.509	0.001	0.001	0.000	0.000	0.000	0.000
141	C	140	VAL	0	-0.032	-0.018	58.248	0.001	0.001	0.000	0.000	0.000	0.000
142	C	141	GLU	-1	-0.914	-0.947	61.100	0.030	0.030	0.000	0.000	0.000	0.000
143	C	142	ARG	1	0.849	0.932	53.346	-0.036	-0.036	0.000	0.000	0.000	0.000
144	C	143	VAL	0	0.036	0.015	55.631	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	144	ARG	1	0.938	0.960	52.891	-0.034	-0.034	0.000	0.000	0.000	0.000
146	C	145	LYS	1	1.004	1.009	50.745	-0.045	-0.045	0.000	0.000	0.000	0.000
147	C	146	ARG	1	0.915	0.966	43.754	-0.056	-0.056	0.000	0.000	0.000	0.000
148	C	147	VAL	0	0.017	0.006	45.509	0.000	0.000	0.000	0.000	0.000	0.000
149	C	148	LEU	0	-0.023	-0.016	38.444	0.000	0.000	0.000	0.000	0.000	0.000
150	C	149	LEU	0	-0.009	-0.016	39.787	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	150	ASN	0	0.001	-0.014	36.574	0.001	0.001	0.000	0.000	0.000	0.000
152	C	151	PRO	0	0.064	0.048	37.492	0.001	0.001	0.000	0.000	0.000	0.000
153	C	152	LEU	0	-0.064	-0.027	33.713	0.003	0.003	0.000	0.000	0.000	0.000
154	C	153	THR	0	-0.031	-0.022	29.695	-0.006	-0.006	0.000	0.000	0.000	0.000
155	C	154	LYS	1	0.935	0.954	31.467	-0.133	-0.133	0.000	0.000	0.000	0.000
156	C	155	GLU	-1	-0.843	-0.903	32.427	0.090	0.090	0.000	0.000	0.000	0.000
157	C	156	MET	0	-0.035	-0.003	28.668	0.003	0.003	0.000	0.000	0.000	0.000
158	C	157	PRO	0	0.011	0.007	33.653	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	158	PRO	0	0.013	-0.009	31.460	0.007	0.007	0.000	0.000	0.000	0.000
160	C	159	ASP	-1	-0.881	-0.932	29.638	0.108	0.108	0.000	0.000	0.000	0.000
161	C	160	GLU	-1	-0.871	-0.920	28.515	0.127	0.127	0.000	0.000	0.000	0.000
162	C	161	ALA	0	0.031	0.000	28.015	0.012	0.012	0.000	0.000	0.000	0.000
163	C	162	SER	0	0.007	0.011	25.366	0.022	0.022	0.000	0.000	0.000	0.000
164	C	163	ASN	0	0.015	-0.003	23.737	0.021	0.021	0.000	0.000	0.000	0.000
165	C	164	VAL	0	0.003	0.002	23.120	0.020	0.020	0.000	0.000	0.000	0.000
166	C	165	ILE	0	0.001	-0.011	20.941	0.026	0.026	0.000	0.000	0.000	0.000
167	C	166	MET	0	-0.011	0.006	18.563	0.037	0.037	0.000	0.000	0.000	0.000
168	C	167	GLU	-1	-0.902	-0.954	18.124	0.307	0.307	0.000	0.000	0.000	0.000
169	C	168	ILE	0	-0.076	-0.036	18.294	0.040	0.040	0.000	0.000	0.000	0.000
170	C	169	LEU	0	-0.052	-0.024	15.868	0.055	0.055	0.000	0.000	0.000	0.000
171	C	170	PHE	0	-0.037	-0.025	13.751	0.081	0.081	0.000	0.000	0.000	0.000
172	C	171	PRO	0	0.069	0.030	13.458	-0.020	-0.020	0.000	0.000	0.000	0.000
173	C	172	LYS	1	0.890	0.935	8.069	-1.048	-1.048	0.000	0.000	0.000	0.000
174	C	173	GLU	-1	-0.963	-0.978	13.174	0.329	0.329	0.000	0.000	0.000	0.000
175	C	174	ALA	0	-0.011	0.007	16.552	-0.031	-0.031	0.000	0.000	0.000	0.000
176	C	175	GLY	0	-0.020	0.007	19.545	-0.025	-0.025	0.000	0.000	0.000	0.000
177	C	176	ILE	0	-0.030	-0.015	21.615	0.008	0.008	0.000	0.000	0.000	0.000
178	C	177	PRO	0	0.031	0.007	23.386	0.000	0.000	0.000	0.000	0.000	0.000
179	C	178	ARG	1	0.945	0.976	25.263	-0.145	-0.145	0.000	0.000	0.000	0.000
180	C	179	GLU	-1	-0.869	-0.939	28.174	0.103	0.103	0.000	0.000	0.000	0.000
181	C	180	SER	0	0.046	0.009	27.277	0.000	0.000	0.000	0.000	0.000	0.000
182	C	181	THR	0	-0.017	-0.008	23.574	-0.003	-0.003	0.000	0.000	0.000	0.000
183	C	182	TRP	0	0.014	0.007	26.386	0.012	0.012	0.000	0.000	0.000	0.000
184	C	183	ILE	0	0.006	0.002	28.855	0.001	0.001	0.000	0.000	0.000	0.000
185	C	184	HIS	0	-0.057	-0.059	27.771	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	185	ARG	1	0.965	0.992	25.825	-0.128	-0.128	0.000	0.000	0.000	0.000
187	C	186	GLU	-1	-0.954	-0.977	25.529	0.162	0.162	0.000	0.000	0.000	0.000
188	C	187	LEU	0	0.006	0.009	26.455	0.007	0.007	0.000	0.000	0.000	0.000
189	C	188	ILE	0	0.008	-0.006	21.352	0.015	0.015	0.000	0.000	0.000	0.000
190	C	189	LYS	1	0.936	0.968	21.962	-0.182	-0.182	0.000	0.000	0.000	0.000
191	C	190	GLU	-1	-0.888	-0.937	22.169	0.201	0.201	0.000	0.000	0.000	0.000
192	C	191	LYS	1	0.890	0.939	22.181	-0.187	-0.187	0.000	0.000	0.000	0.000
193	C	192	ARG	1	0.882	0.954	14.422	-0.477	-0.477	0.000	0.000	0.000	0.000
194	C	193	GLU	-1	-0.963	-0.973	18.170	0.300	0.300	0.000	0.000	0.000	0.000
195	C	194	LYS	1	0.878	0.945	20.074	-0.173	-0.173	0.000	0.000	0.000	0.000
196	C	195	LEU	0	-0.014	-0.001	18.326	-0.007	-0.007	0.000	0.000	0.000	0.000
197	C	196	LYS	1	0.945	0.985	14.048	-0.496	-0.496	0.000	0.000	0.000	0.000
198	C	197	GLY	0	0.006	-0.006	14.406	0.093	0.093	0.000	0.000	0.000	0.000
199	C	198	THR	0	0.027	0.034	15.271	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	199	MET	0	0.030	0.007	11.197	0.087	0.087	0.000	0.000	0.000	0.000
201	C	200	ILE	0	-0.037	-0.011	15.313	-0.036	-0.036	0.000	0.000	0.000	0.000
202	C	201	THR	0	0.007	-0.002	15.802	0.047	0.047	0.000	0.000	0.000	0.000
203	C	202	PRO	0	0.093	0.030	13.592	-0.034	-0.034	0.000	0.000	0.000	0.000
204	C	203	ILE	0	0.025	0.012	16.606	-0.021	-0.021	0.000	0.000	0.000	0.000
205	C	204	VAL	0	-0.012	-0.006	19.634	-0.024	-0.024	0.000	0.000	0.000	0.000
206	C	205	LEU	0	0.025	0.007	16.983	-0.020	-0.020	0.000	0.000	0.000	0.000
207	C	206	ALA	0	0.013	0.009	20.443	-0.013	-0.013	0.000	0.000	0.000	0.000
208	C	207	TYR	0	0.006	0.002	22.007	-0.023	-0.023	0.000	0.000	0.000	0.000
209	C	208	MET	0	-0.031	-0.010	24.458	-0.020	-0.020	0.000	0.000	0.000	0.000
210	C	209	LEU	0	0.041	0.016	21.201	-0.010	-0.010	0.000	0.000	0.000	0.000
211	C	210	GLU	-1	-0.930	-0.963	25.538	0.128	0.128	0.000	0.000	0.000	0.000
212	C	211	ARG	1	0.745	0.872	27.769	-0.122	-0.122	0.000	0.000	0.000	0.000
213	C	212	GLU	-1	-0.828	-0.895	27.139	0.163	0.163	0.000	0.000	0.000	0.000
214	C	213	LEU	0	0.025	0.011	26.613	0.000	0.000	0.000	0.000	0.000	0.000
215	C	214	VAL	0	0.026	0.019	29.982	-0.009	-0.009	0.000	0.000	0.000	0.000
216	C	215	ALA	0	0.022	0.021	32.591	-0.003	-0.003	0.000	0.000	0.000	0.000
217	C	216	ARG	1	0.907	0.954	32.770	-0.094	-0.094	0.000	0.000	0.000	0.000
218	C	217	ARG	1	0.887	0.937	38.144	-0.078	-0.078	0.000	0.000	0.000	0.000
219	C	218	ARG	1	0.943	0.961	37.639	-0.070	-0.070	0.000	0.000	0.000	0.000
220	C	219	PHE	0	0.017	0.011	44.150	0.000	0.000	0.000	0.000	0.000	0.000
221	C	220	LEU	0	0.008	0.004	45.458	0.000	0.000	0.000	0.000	0.000	0.000
222	C	221	PRO	0	-0.044	-0.013	49.395	0.000	0.000	0.000	0.000	0.000	0.000
223	C	222	VAL	0	0.020	0.008	49.686	0.001	0.001	0.000	0.000	0.000	0.000
224	C	223	ALA	0	0.068	0.038	52.886	-0.002	-0.002	0.000	0.000	0.000	0.000
225	C	224	GLY	0	-0.034	-0.010	54.067	0.001	0.001	0.000	0.000	0.000	0.000
226	C	225	ALA	0	0.024	0.017	50.208	0.000	0.000	0.000	0.000	0.000	0.000
227	C	226	THR	0	0.011	-0.008	48.701	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	227	SER	0	0.010	0.017	45.050	0.003	0.003	0.000	0.000	0.000	0.000
229	C	228	ALA	0	0.089	0.040	40.954	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	229	GLU	-1	-0.882	-0.948	41.362	0.079	0.079	0.000	0.000	0.000	0.000
231	C	230	PHE	0	-0.037	-0.023	43.329	-0.002	-0.002	0.000	0.000	0.000	0.000
232	C	231	ILE	0	-0.046	-0.029	44.137	-0.002	-0.002	0.000	0.000	0.000	0.000
233	C	232	GLU	-1	-0.834	-0.895	39.896	0.078	0.078	0.000	0.000	0.000	0.000
234	C	233	MET	0	0.016	0.012	42.998	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	234	LEU	0	-0.024	-0.007	45.921	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	235	HIS	0	-0.036	-0.021	44.560	-0.005	-0.005	0.000	0.000	0.000	0.000
237	C	236	CYS	0	0.005	-0.004	48.679	-0.002	-0.002	0.000	0.000	0.000	0.000
238	C	237	LEU	0	-0.022	0.000	48.988	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	238	GLN	0	-0.034	-0.039	52.373	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	239	GLY	0	0.029	0.025	54.197	0.001	0.001	0.000	0.000	0.000	0.000
241	C	240	GLU	-1	-0.938	-0.985	56.803	0.032	0.032	0.000	0.000	0.000	0.000
242	C	241	ASN	0	-0.016	-0.007	59.729	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	242	TRP	0	0.041	0.024	53.711	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	243	ARG	1	0.952	0.970	55.749	-0.037	-0.037	0.000	0.000	0.000	0.000
245	C	244	GLN	0	-0.016	-0.011	53.568	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	245	ILE	0	-0.040	-0.007	54.287	0.002	0.002	0.000	0.000	0.000	0.000
247	C	246	TYR	0	0.020	0.013	44.818	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	247	HIS	0	-0.001	0.002	50.259	0.001	0.001	0.000	0.000	0.000	0.000
249	C	248	PRO	0	0.019	0.016	44.716	0.000	0.000	0.000	0.000	0.000	0.000
250	C	249	GLY	0	0.018	0.017	42.227	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:0:GLY)