FMO DATABASE

FMODB ID: 85NYY

Calculation Name: 4LOT-A-Xray372

Preferred Name: Complement C1s

Target Type: SINGLE PROTEIN

Ligand Name:
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ligand 3-letter code:
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PDB ID: 4LOT

Chain ID: A

ChEMBL ID: CHEMBL3913

UniProt ID: P09871

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2502937.811214
FMO2-HF: Nuclear repulsion	2404388.606466
FMO2-HF: Total energy	-98549.204749
FMO2-MP2: Total energy	-98829.487721

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:160:CYS)

Summations of interaction energy for fragment #1(A:160:CYS)

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.
-31.039	-21.094	18.945	-9.906	-18.982	-0.05

Interaction energy analysis for fragmet #1(A:160:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.103 / q_NPA : -0.060

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	162	GLY	0	0.001	0.012	3.872	-2.543	-1.183	-0.003	-0.574	-0.784	0.000
4	A	163	ASP	-1	-0.868	-0.924	5.729	0.995	0.995	0.000	0.000	0.000	0.000
5	A	164	VAL	0	-0.046	-0.031	9.283	-0.079	-0.079	0.000	0.000	0.000	0.000
6	A	165	PHE	0	-0.055	-0.032	7.792	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	166	THR	0	0.051	0.010	12.605	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	167	ALA	0	-0.014	0.018	15.816	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	168	LEU	0	0.039	0.016	16.777	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	169	ILE	0	-0.032	-0.020	17.964	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	170	GLY	0	0.026	0.019	14.284	0.026	0.026	0.000	0.000	0.000	0.000
12	A	171	GLU	-1	-0.851	-0.908	12.563	0.135	0.135	0.000	0.000	0.000	0.000
13	A	172	ILE	0	0.002	0.019	6.105	0.043	0.043	0.000	0.000	0.000	0.000
14	A	173	ALA	0	0.015	-0.005	7.514	-0.255	-0.255	0.000	0.000	0.000	0.000
15	A	174	SER	0	0.054	0.042	4.509	0.182	0.504	0.005	-0.103	-0.224	0.000
16	A	175	PRO	0	0.000	0.004	2.214	-2.795	-3.313	6.110	-1.550	-4.043	0.007
17	A	176	ASN	0	0.019	-0.003	5.264	-0.763	-0.615	-0.002	-0.021	-0.124	0.000
18	A	177	TYR	0	-0.027	-0.015	8.686	-0.430	-0.430	0.000	0.000	0.000	0.000
19	A	178	PRO	0	-0.049	-0.030	10.545	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	179	LYS	1	0.861	0.904	11.495	-0.898	-0.898	0.000	0.000	0.000	0.000
21	A	180	PRO	0	0.007	0.001	10.363	0.197	0.197	0.000	0.000	0.000	0.000
22	A	181	TYR	0	-0.070	-0.046	5.793	0.463	0.548	-0.002	-0.015	-0.069	0.000
23	A	182	PRO	0	-0.007	-0.009	5.320	-0.675	-0.493	-0.001	-0.034	-0.146	0.000
24	A	183	GLU	-1	-0.819	-0.879	6.531	-1.048	-1.048	0.000	0.000	0.000	0.000
25	A	184	ASN	0	-0.070	-0.037	7.250	0.099	0.099	0.000	0.000	0.000	0.000
26	A	185	SER	0	-0.047	-0.014	3.764	-0.416	2.401	0.011	-1.333	-1.494	-0.004
29	A	189	TYR	0	0.001	-0.006	3.019	-4.642	0.605	1.264	-2.220	-4.291	-0.006
30	A	190	GLN	0	0.008	0.002	5.760	-0.169	-0.169	0.000	0.000	0.000	0.000
31	A	191	ILE	0	0.024	0.027	9.545	0.055	0.055	0.000	0.000	0.000	0.000
32	A	192	ARG	1	0.764	0.842	12.178	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	193	LEU	0	0.058	0.049	15.640	0.017	0.017	0.000	0.000	0.000	0.000
34	A	194	GLU	-1	-0.884	-0.946	18.710	0.068	0.068	0.000	0.000	0.000	0.000
35	A	195	LYS	1	0.857	0.919	22.312	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	196	GLY	0	0.023	-0.008	23.466	0.006	0.006	0.000	0.000	0.000	0.000
37	A	197	PHE	0	-0.018	0.004	21.728	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	198	GLN	0	-0.073	-0.065	20.483	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	199	VAL	0	0.025	0.002	14.012	0.014	0.014	0.000	0.000	0.000	0.000
40	A	200	VAL	0	-0.021	0.015	16.960	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	201	VAL	0	0.027	0.013	12.455	0.029	0.029	0.000	0.000	0.000	0.000
42	A	202	THR	0	-0.067	-0.041	15.104	0.023	0.023	0.000	0.000	0.000	0.000
43	A	203	LEU	0	0.034	0.010	10.988	0.022	0.022	0.000	0.000	0.000	0.000
44	A	204	ARG	1	0.898	0.947	14.964	0.063	0.063	0.000	0.000	0.000	0.000
45	A	205	ARG	1	0.982	0.988	16.155	0.202	0.202	0.000	0.000	0.000	0.000
46	A	206	GLU	-1	-0.782	-0.891	17.434	-0.154	-0.154	0.000	0.000	0.000	0.000
47	A	207	ASP	-1	-0.893	-0.902	13.985	0.130	0.130	0.000	0.000	0.000	0.000
48	A	208	PHE	0	0.030	0.005	10.299	0.025	0.025	0.000	0.000	0.000	0.000
49	A	209	ASP	-1	-0.852	-0.901	12.611	-0.203	-0.203	0.000	0.000	0.000	0.000
50	A	210	VAL	0	0.007	0.007	9.844	0.089	0.089	0.000	0.000	0.000	0.000
51	A	211	GLU	-1	-0.740	-0.855	12.224	-0.387	-0.387	0.000	0.000	0.000	0.000
52	A	212	ALA	0	-0.049	-0.038	13.890	-0.113	-0.113	0.000	0.000	0.000	0.000
53	A	213	ALA	0	0.020	0.009	16.232	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	214	ASP	-1	-0.873	-0.927	17.225	-0.647	-0.647	0.000	0.000	0.000	0.000
55	A	215	SER	0	-0.057	-0.041	19.902	0.006	0.006	0.000	0.000	0.000	0.000
56	A	216	ALA	0	-0.027	-0.007	21.254	0.034	0.034	0.000	0.000	0.000	0.000
57	A	217	GLY	0	-0.003	0.000	20.246	0.011	0.011	0.000	0.000	0.000	0.000
58	A	218	ASN	0	-0.044	-0.033	16.429	0.008	0.008	0.000	0.000	0.000	0.000
59	A	219	CYS	0	0.003	0.006	10.932	-0.174	-0.174	0.000	0.000	0.000	0.000
60	A	220	LEU	0	-0.002	0.019	11.795	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	221	ASP	-1	-0.723	-0.835	8.302	-2.537	-2.537	0.000	0.000	0.000	0.000
62	A	222	SER	0	-0.080	-0.043	7.369	0.706	0.706	0.000	0.000	0.000	0.000
63	A	223	LEU	0	-0.052	-0.011	5.633	-1.241	-1.241	0.000	0.000	0.000	0.000
64	A	224	VAL	0	0.003	-0.011	7.210	0.625	0.625	0.000	0.000	0.000	0.000
65	A	225	PHE	0	-0.002	-0.007	7.847	-0.189	-0.189	0.000	0.000	0.000	0.000
66	A	226	VAL	0	0.011	0.009	10.270	0.087	0.087	0.000	0.000	0.000	0.000
67	A	227	ALA	0	0.026	-0.001	12.533	0.086	0.086	0.000	0.000	0.000	0.000
68	A	228	GLY	0	0.012	0.011	15.640	0.025	0.025	0.000	0.000	0.000	0.000
69	A	229	ASP	-1	-0.882	-0.936	18.071	-0.245	-0.245	0.000	0.000	0.000	0.000
70	A	230	ARG	1	0.851	0.931	17.766	0.237	0.237	0.000	0.000	0.000	0.000
71	A	231	GLN	0	0.017	0.004	13.582	-0.113	-0.113	0.000	0.000	0.000	0.000
72	A	232	PHE	0	-0.039	-0.023	13.604	0.085	0.085	0.000	0.000	0.000	0.000
73	A	233	GLY	0	0.045	0.025	12.359	-0.173	-0.173	0.000	0.000	0.000	0.000
74	A	234	PRO	0	0.000	0.012	12.472	0.106	0.106	0.000	0.000	0.000	0.000
75	A	235	TYR	0	-0.013	-0.016	11.160	0.256	0.256	0.000	0.000	0.000	0.000
76	A	237	GLY	0	0.048	0.032	13.046	0.143	0.143	0.000	0.000	0.000	0.000
77	A	238	HIS	1	0.826	0.894	14.791	0.268	0.268	0.000	0.000	0.000	0.000
78	A	239	GLY	0	-0.024	-0.010	16.621	0.036	0.036	0.000	0.000	0.000	0.000
79	A	240	PHE	0	-0.043	-0.028	12.940	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	241	PRO	0	0.014	0.009	15.533	0.047	0.047	0.000	0.000	0.000	0.000
81	A	242	GLY	0	0.010	0.029	17.518	0.021	0.021	0.000	0.000	0.000	0.000
82	A	243	PRO	0	-0.026	-0.028	18.809	0.035	0.035	0.000	0.000	0.000	0.000
83	A	244	LEU	0	-0.013	0.003	18.402	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	245	ASN	0	0.001	-0.008	18.140	0.005	0.005	0.000	0.000	0.000	0.000
85	A	246	ILE	0	0.015	0.002	14.764	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	247	GLU	-1	-0.789	-0.877	17.708	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	248	THR	0	-0.033	-0.040	14.666	0.000	0.000	0.000	0.000	0.000	0.000
88	A	249	LYS	1	0.799	0.882	17.971	0.177	0.177	0.000	0.000	0.000	0.000
89	A	250	SER	0	0.014	0.008	17.374	0.037	0.037	0.000	0.000	0.000	0.000
90	A	251	ASN	0	-0.021	-0.014	18.484	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	252	ALA	0	-0.043	-0.012	15.645	0.028	0.028	0.000	0.000	0.000	0.000
92	A	253	LEU	0	-0.008	0.004	11.252	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	254	ASP	-1	-0.791	-0.854	9.203	0.286	0.286	0.000	0.000	0.000	0.000
94	A	255	ILE	0	-0.034	-0.022	4.772	-0.244	-0.111	-0.002	-0.005	-0.126	0.000
95	A	256	ILE	0	0.014	0.001	4.441	-0.560	-0.340	-0.002	-0.065	-0.152	0.000
96	A	257	PHE	0	0.011	-0.012	2.040	-0.975	1.128	2.809	-1.492	-3.420	-0.005
97	A	258	GLN	0	-0.009	0.002	1.871	-14.502	-17.417	8.755	-2.382	-3.457	-0.042
98	A	259	THR	0	-0.033	-0.036	4.130	2.292	2.653	-0.001	-0.057	-0.303	0.000
99	A	260	ASP	-1	-0.836	-0.940	6.137	-2.243	-2.243	0.000	0.000	0.000	0.000
100	A	261	LEU	0	0.036	0.017	8.955	0.316	0.316	0.000	0.000	0.000	0.000
101	A	262	THR	0	-0.030	-0.012	12.072	0.062	0.062	0.000	0.000	0.000	0.000
102	A	263	GLY	0	0.085	0.051	10.685	0.013	0.013	0.000	0.000	0.000	0.000
103	A	264	GLN	0	-0.073	-0.044	11.411	0.174	0.174	0.000	0.000	0.000	0.000
104	A	265	LYS	1	0.779	0.876	12.389	0.311	0.311	0.000	0.000	0.000	0.000
105	A	266	LYS	1	0.777	0.866	11.839	0.047	0.047	0.000	0.000	0.000	0.000
106	A	267	GLY	0	0.054	0.032	9.207	0.242	0.242	0.000	0.000	0.000	0.000
107	A	268	TRP	0	-0.048	-0.030	3.604	-0.256	0.144	0.004	-0.055	-0.349	0.000
108	A	269	LYS	1	0.863	0.922	9.067	0.048	0.048	0.000	0.000	0.000	0.000
109	A	270	LEU	0	-0.023	0.004	8.748	-0.109	-0.109	0.000	0.000	0.000	0.000
110	A	271	ARG	1	0.837	0.892	12.224	0.020	0.020	0.000	0.000	0.000	0.000
111	A	272	TYR	0	-0.025	-0.023	12.268	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	273	HIS	0	0.020	0.004	15.503	0.052	0.052	0.000	0.000	0.000	0.000
113	A	274	GLY	0	0.064	0.034	18.824	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	275	ASP	-1	-0.846	-0.900	20.923	-0.075	-0.075	0.000	0.000	0.000	0.000
115	A	276	PRO	0	-0.052	-0.020	23.956	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	277	MET	0	0.038	0.016	24.369	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	278	PRO	0	0.012	-0.005	26.893	0.011	0.011	0.000	0.000	0.000	0.000
118	A	279	CYS	0	-0.103	0.001	30.287	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	280	PRO	0	-0.011	-0.004	32.637	0.002	0.002	0.000	0.000	0.000	0.000
120	A	281	LYS	1	0.887	0.928	35.177	0.053	0.053	0.000	0.000	0.000	0.000
121	A	282	GLU	-1	-0.832	-0.872	38.962	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	283	ASP	-1	-0.846	-0.922	41.110	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	284	THR	0	-0.010	0.000	44.299	0.001	0.001	0.000	0.000	0.000	0.000
124	A	285	PRO	0	-0.067	-0.014	47.433	0.000	0.000	0.000	0.000	0.000	0.000
125	A	286	ASN	0	0.043	0.008	50.429	0.001	0.001	0.000	0.000	0.000	0.000
126	A	287	SER	0	0.002	-0.006	48.748	0.002	0.002	0.000	0.000	0.000	0.000
127	A	288	VAL	0	0.010	0.010	49.215	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	289	TRP	0	0.003	-0.006	39.831	0.001	0.001	0.000	0.000	0.000	0.000
129	A	290	GLU	-1	-0.828	-0.911	45.621	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	291	PRO	0	-0.025	-0.006	41.219	0.002	0.002	0.000	0.000	0.000	0.000
131	A	292	ALA	0	0.052	0.034	42.448	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	293	LYS	1	0.782	0.875	35.986	0.031	0.031	0.000	0.000	0.000	0.000
133	A	294	ALA	0	0.011	0.004	38.147	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	295	LYS	1	0.881	0.949	28.632	0.071	0.071	0.000	0.000	0.000	0.000
135	A	296	TYR	0	-0.001	-0.015	34.996	0.004	0.004	0.000	0.000	0.000	0.000
136	A	297	VAL	0	-0.053	-0.035	29.952	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	298	PHE	0	0.018	-0.003	26.407	0.010	0.010	0.000	0.000	0.000	0.000
138	A	299	ARG	1	0.885	0.934	26.908	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	300	ASP	-1	-0.788	-0.850	32.859	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	301	VAL	0	-0.015	-0.021	35.676	0.001	0.001	0.000	0.000	0.000	0.000
141	A	302	VAL	0	-0.024	-0.002	39.152	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	303	GLN	0	0.031	0.033	42.061	0.004	0.004	0.000	0.000	0.000	0.000
143	A	304	ILE	0	-0.058	-0.024	43.113	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	305	THR	0	0.012	-0.003	47.285	0.002	0.002	0.000	0.000	0.000	0.000
145	A	306	CYS	0	-0.050	-0.017	48.676	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	307	LEU	0	0.005	0.003	53.261	0.001	0.001	0.000	0.000	0.000	0.000
147	A	308	ASP	-1	-0.897	-0.954	56.270	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	309	GLY	0	0.033	0.024	59.953	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	310	PHE	0	-0.079	-0.035	55.335	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	311	GLU	-1	-0.914	-0.972	55.215	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	312	VAL	0	-0.071	-0.039	49.669	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	313	VAL	0	0.035	0.009	51.720	0.002	0.002	0.000	0.000	0.000	0.000
153	A	314	GLU	-1	-0.813	-0.887	47.809	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	315	GLY	0	-0.067	-0.021	51.888	0.002	0.002	0.000	0.000	0.000	0.000
155	A	316	ARG	1	0.974	0.990	54.011	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	317	VAL	0	-0.031	-0.030	53.189	0.001	0.001	0.000	0.000	0.000	0.000
157	A	318	GLY	0	0.023	0.005	51.961	0.001	0.001	0.000	0.000	0.000	0.000
158	A	319	ALA	0	0.085	0.044	52.657	0.000	0.000	0.000	0.000	0.000	0.000
159	A	320	THR	0	0.056	0.047	53.944	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	321	SER	0	-0.033	-0.018	50.744	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	322	PHE	0	0.011	0.007	44.275	0.002	0.002	0.000	0.000	0.000	0.000
162	A	323	TYR	0	0.003	-0.010	43.966	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	324	SER	0	-0.040	-0.007	40.298	0.001	0.001	0.000	0.000	0.000	0.000
164	A	325	THR	0	0.040	0.010	35.994	0.002	0.002	0.000	0.000	0.000	0.000
165	A	327	GLN	0	0.025	0.004	32.342	0.010	0.010	0.000	0.000	0.000	0.000
166	A	328	SER	0	0.037	0.009	26.891	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	329	ASN	0	-0.050	-0.036	27.103	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	330	GLY	0	0.064	0.038	29.310	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	331	LYS	1	0.914	0.946	30.639	0.064	0.064	0.000	0.000	0.000	0.000
170	A	332	TRP	0	0.058	0.027	34.286	0.007	0.007	0.000	0.000	0.000	0.000
171	A	333	SER	0	0.001	0.004	37.281	0.001	0.001	0.000	0.000	0.000	0.000
172	A	334	ASN	0	0.005	-0.015	38.420	0.000	0.000	0.000	0.000	0.000	0.000
173	A	335	SER	0	-0.036	-0.032	39.414	0.000	0.000	0.000	0.000	0.000	0.000
174	A	336	LYS	1	0.786	0.859	41.460	0.006	0.006	0.000	0.000	0.000	0.000
175	A	337	LEU	0	-0.036	0.008	44.069	0.000	0.000	0.000	0.000	0.000	0.000
176	A	338	LYS	1	0.862	0.916	42.821	0.035	0.035	0.000	0.000	0.000	0.000
177	A	340	GLN	0	0.033	0.028	52.063	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	341	PRO	0	0.002	0.002	54.814	0.001	0.001	0.000	0.000	0.000	0.000
179	A	342	VAL	0	-0.012	-0.009	58.435	0.000	0.000	0.000	0.000	0.000	0.000
180	A	343	ASP	-1	-0.791	-0.885	60.104	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	344	CYS	0	-0.080	0.010	62.309	0.002	0.002	0.000	0.000	0.000	0.000
182	A	345	GLY	0	0.033	0.032	64.253	0.001	0.001	0.000	0.000	0.000	0.000
183	A	346	ILE	0	-0.034	-0.018	65.362	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	347	PRO	0	0.002	0.001	68.381	0.001	0.001	0.000	0.000	0.000	0.000
185	A	348	GLU	-1	-0.925	-0.947	70.511	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	349	SER	0	-0.028	-0.013	72.994	0.000	0.000	0.000	0.000	0.000	0.000
187	A	350	ILE	0	0.002	0.005	76.512	0.001	0.001	0.000	0.000	0.000	0.000
188	A	351	GLU	-1	-0.938	-0.970	79.402	0.000	0.000	0.000	0.000	0.000	0.000
189	A	352	ASN	0	-0.087	-0.061	82.214	0.000	0.000	0.000	0.000	0.000	0.000
190	A	353	GLY	0	0.026	0.001	83.409	0.000	0.000	0.000	0.000	0.000	0.000
191	A	354	LYS	1	0.825	0.917	80.462	0.007	0.007	0.000	0.000	0.000	0.000
192	A	355	VAL	0	0.019	0.018	75.537	0.000	0.000	0.000	0.000	0.000	0.000
193	A	356	GLU	-1	-0.916	-0.942	77.876	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	357	ASP	-1	-0.880	-0.953	72.280	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	358	PRO	0	-0.041	-0.001	70.283	0.000	0.000	0.000	0.000	0.000	0.000
196	A	359	GLU	-1	-0.959	-0.988	70.036	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	360	SER	0	-0.080	-0.054	65.976	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	361	THR	0	0.011	-0.022	64.489	0.000	0.000	0.000	0.000	0.000	0.000
199	A	362	LEU	0	-0.016	0.002	60.973	0.000	0.000	0.000	0.000	0.000	0.000
200	A	363	PHE	0	0.022	-0.006	62.969	0.000	0.000	0.000	0.000	0.000	0.000
201	A	364	GLY	0	-0.061	-0.021	64.941	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	365	SER	0	-0.038	-0.015	67.894	0.000	0.000	0.000	0.000	0.000	0.000
203	A	366	VAL	0	-0.008	-0.022	69.944	0.001	0.001	0.000	0.000	0.000	0.000
204	A	367	ILE	0	0.024	0.024	72.771	0.000	0.000	0.000	0.000	0.000	0.000
205	A	368	ARG	1	0.850	0.907	75.581	0.009	0.009	0.000	0.000	0.000	0.000
206	A	369	TYR	0	-0.022	-0.010	75.240	0.000	0.000	0.000	0.000	0.000	0.000
207	A	370	THR	0	-0.074	-0.046	80.747	0.000	0.000	0.000	0.000	0.000	0.000
208	A	371	CYS	0	0.035	0.037	83.855	0.000	0.000	0.000	0.000	0.000	0.000
209	A	372	GLU	-1	-0.872	-0.928	86.520	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	373	GLU	-1	-0.898	-0.911	88.672	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	374	PRO	0	-0.085	-0.061	91.582	0.000	0.000	0.000	0.000	0.000	0.000
212	A	375	TYR	0	-0.038	-0.030	92.372	0.000	0.000	0.000	0.000	0.000	0.000
213	A	376	TYR	0	-0.009	-0.007	89.121	0.001	0.001	0.000	0.000	0.000	0.000
214	A	377	TYR	0	-0.071	-0.065	90.073	0.000	0.000	0.000	0.000	0.000	0.000
215	A	378	MET	0	0.024	-0.001	85.842	0.000	0.000	0.000	0.000	0.000	0.000
216	A	379	GLU	-1	-0.824	-0.874	86.348	0.000	0.000	0.000	0.000	0.000	0.000
217	A	380	ASN	0	0.017	-0.004	84.668	0.000	0.000	0.000	0.000	0.000	0.000
218	A	381	GLY	0	-0.010	0.003	85.021	0.000	0.000	0.000	0.000	0.000	0.000
219	A	382	GLY	0	-0.032	-0.012	85.945	0.000	0.000	0.000	0.000	0.000	0.000
220	A	383	GLY	0	0.018	0.016	81.967	0.000	0.000	0.000	0.000	0.000	0.000
221	A	384	GLY	0	0.031	0.008	80.661	0.000	0.000	0.000	0.000	0.000	0.000
222	A	385	GLU	-1	-0.871	-0.927	78.489	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	386	TYR	0	-0.062	-0.052	74.106	0.000	0.000	0.000	0.000	0.000	0.000
224	A	387	HIS	0	0.013	0.001	70.948	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	389	ALA	0	0.059	0.032	67.266	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	390	GLY	0	-0.002	-0.019	63.175	0.000	0.000	0.000	0.000	0.000	0.000
227	A	391	ASN	0	-0.115	-0.061	62.566	0.001	0.001	0.000	0.000	0.000	0.000
228	A	392	GLY	0	0.080	0.051	62.630	0.001	0.001	0.000	0.000	0.000	0.000
229	A	393	SER	0	-0.032	-0.029	63.387	0.000	0.000	0.000	0.000	0.000	0.000
230	A	394	TRP	0	0.034	0.011	67.178	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	395	VAL	0	-0.030	-0.024	70.041	0.001	0.001	0.000	0.000	0.000	0.000
232	A	396	ASN	0	0.025	-0.002	72.789	0.000	0.000	0.000	0.000	0.000	0.000
233	A	397	GLU	-1	-0.999	-0.995	76.326	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	398	VAL	0	-0.048	-0.021	77.882	0.000	0.000	0.000	0.000	0.000	0.000
235	A	399	LEU	0	-0.019	-0.014	78.624	0.000	0.000	0.000	0.000	0.000	0.000
236	A	400	GLY	0	0.011	0.016	74.820	0.001	0.001	0.000	0.000	0.000	0.000
237	A	401	PRO	0	-0.006	-0.021	70.813	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	402	GLU	-1	-0.917	-0.937	72.834	0.000	0.000	0.000	0.000	0.000	0.000
239	A	403	LEU	0	0.024	0.040	73.754	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	404	PRO	0	-0.032	-0.024	77.654	0.000	0.000	0.000	0.000	0.000	0.000
241	A	405	LYS	1	0.843	0.893	81.277	0.000	0.000	0.000	0.000	0.000	0.000
242	A	407	VAL	0	0.018	0.010	86.497	0.000	0.000	0.000	0.000	0.000	0.000
243	A	408	PRO	0	-0.077	-0.029	89.868	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:160:CYS)