FMO DATABASE

FMODB ID: 1761Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2499160.333346
FMO2-HF: Nuclear repulsion	2400614.869494
FMO2-HF: Total energy	-98545.463852
FMO2-MP2: Total energy	-98825.891938

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.
-30.35	-18.56	18.347	-10.908	-19.23	-0.08

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 : -0.105 / q_NPA : -0.053

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	0.004	0.014	3.449	-3.466	-1.308	-0.012	-1.005	-1.141	0.000
4	A	163	ASP	-1	-0.883	-0.930	5.034	1.060	1.152	-0.002	-0.004	-0.086	0.000
5	A	164	VAL	0	-0.049	-0.029	8.402	-0.160	-0.160	0.000	0.000	0.000	0.000
6	A	165	PHE	0	-0.051	-0.036	8.214	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	166	THR	0	0.023	-0.001	12.582	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	167	ALA	0	0.013	0.020	16.244	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	168	LEU	0	0.053	0.040	17.132	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	169	ILE	0	-0.054	-0.034	17.941	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	170	GLY	0	0.027	0.016	14.510	0.043	0.043	0.000	0.000	0.000	0.000
12	A	171	GLU	-1	-0.987	-1.010	12.570	-0.123	-0.123	0.000	0.000	0.000	0.000
13	A	172	ILE	0	0.014	0.026	6.589	0.053	0.053	0.000	0.000	0.000	0.000
14	A	173	ALA	0	-0.004	-0.021	8.022	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	174	SER	0	-0.001	-0.019	5.715	0.059	0.146	-0.002	-0.017	-0.069	0.000
16	A	175	PRO	0	0.030	0.046	3.280	-2.095	-0.843	0.556	-0.398	-1.410	0.002
17	A	176	ASN	0	-0.020	-0.016	5.955	-0.157	-0.157	0.000	0.000	0.000	0.000
18	A	177	TYR	0	-0.075	-0.032	8.931	-0.234	-0.234	0.000	0.000	0.000	0.000
19	A	178	PRO	0	-0.062	-0.051	10.936	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	179	LYS	1	0.932	0.942	11.300	-0.681	-0.681	0.000	0.000	0.000	0.000
21	A	180	PRO	0	0.025	0.016	10.497	0.056	0.056	0.000	0.000	0.000	0.000
22	A	181	TYR	0	-0.006	0.009	5.760	0.343	0.424	-0.002	-0.011	-0.068	0.000
23	A	182	PRO	0	-0.065	-0.043	5.785	-0.532	-0.440	-0.002	-0.015	-0.075	0.000
24	A	183	GLU	-1	-0.881	-0.939	6.206	-0.671	-0.593	-0.002	-0.005	-0.070	0.000
25	A	184	ASN	0	0.006	0.010	6.705	0.225	0.225	0.000	0.000	0.000	0.000
26	A	185	SER	0	-0.038	-0.024	3.511	1.218	3.837	-0.010	-1.160	-1.448	-0.005
29	A	189	TYR	0	-0.012	-0.014	2.438	-6.108	-1.057	2.412	-2.577	-4.885	-0.014
30	A	190	GLN	0	0.039	0.028	5.949	-0.110	-0.110	0.000	0.000	0.000	0.000
31	A	191	ILE	0	0.032	0.029	9.744	0.088	0.088	0.000	0.000	0.000	0.000
32	A	192	ARG	1	0.813	0.904	12.430	0.003	0.003	0.000	0.000	0.000	0.000
33	A	193	LEU	0	0.029	0.033	15.888	0.028	0.028	0.000	0.000	0.000	0.000
34	A	194	GLU	-1	-0.880	-0.945	18.773	0.027	0.027	0.000	0.000	0.000	0.000
35	A	195	LYS	1	0.870	0.911	22.378	0.074	0.074	0.000	0.000	0.000	0.000
36	A	196	GLY	0	0.020	-0.002	23.914	0.014	0.014	0.000	0.000	0.000	0.000
37	A	197	PHE	0	-0.057	0.011	21.870	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	198	GLN	0	-0.036	-0.031	20.544	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	199	VAL	0	0.049	0.037	14.294	0.028	0.028	0.000	0.000	0.000	0.000
40	A	200	VAL	0	0.006	0.053	17.459	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	201	VAL	0	-0.005	-0.004	12.451	0.020	0.020	0.000	0.000	0.000	0.000
42	A	202	THR	0	-0.026	-0.018	15.575	0.025	0.025	0.000	0.000	0.000	0.000
43	A	203	LEU	0	0.037	0.004	11.445	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	204	ARG	1	0.934	0.975	15.259	0.278	0.278	0.000	0.000	0.000	0.000
45	A	205	ARG	1	1.022	1.023	15.966	0.363	0.363	0.000	0.000	0.000	0.000
46	A	206	GLU	-1	-0.895	-0.962	17.221	-0.327	-0.327	0.000	0.000	0.000	0.000
47	A	207	ASP	-1	-0.955	-0.940	14.010	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	208	PHE	0	0.010	-0.010	10.105	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	209	ASP	-1	-0.912	-0.946	12.359	-0.443	-0.443	0.000	0.000	0.000	0.000
50	A	210	VAL	0	0.024	-0.001	9.456	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	211	GLU	-1	-0.891	-0.938	11.918	-0.593	-0.593	0.000	0.000	0.000	0.000
52	A	212	ALA	0	-0.072	-0.039	13.618	-0.161	-0.161	0.000	0.000	0.000	0.000
53	A	213	ALA	0	0.032	0.019	16.041	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	214	ASP	-1	-0.876	-0.937	17.248	-0.778	-0.778	0.000	0.000	0.000	0.000
55	A	215	SER	0	-0.028	-0.022	20.092	0.005	0.005	0.000	0.000	0.000	0.000
56	A	216	ALA	0	-0.051	-0.026	21.000	0.023	0.023	0.000	0.000	0.000	0.000
57	A	217	GLY	0	0.008	0.009	20.066	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	218	ASN	0	-0.049	-0.036	16.721	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	219	CYS	0	0.003	-0.011	10.881	-0.185	-0.185	0.000	0.000	0.000	0.000
60	A	220	LEU	0	-0.020	0.017	12.334	-0.186	-0.186	0.000	0.000	0.000	0.000
61	A	221	ASP	-1	-0.659	-0.809	8.739	-2.981	-2.981	0.000	0.000	0.000	0.000
62	A	222	SER	0	-0.093	-0.055	7.417	0.553	0.553	0.000	0.000	0.000	0.000
63	A	223	LEU	0	-0.010	-0.005	4.713	-1.762	-1.702	-0.002	-0.011	-0.047	0.000
64	A	224	VAL	0	-0.049	-0.020	7.001	0.892	0.892	0.000	0.000	0.000	0.000
65	A	225	PHE	0	-0.024	-0.012	7.776	-0.280	-0.280	0.000	0.000	0.000	0.000
66	A	226	VAL	0	0.011	0.004	9.776	0.147	0.147	0.000	0.000	0.000	0.000
67	A	227	ALA	0	0.014	-0.001	12.298	0.119	0.119	0.000	0.000	0.000	0.000
68	A	228	GLY	0	-0.006	-0.001	15.512	0.047	0.047	0.000	0.000	0.000	0.000
69	A	229	ASP	-1	-0.917	-0.959	17.470	-0.422	-0.422	0.000	0.000	0.000	0.000
70	A	230	ARG	1	0.913	0.966	17.879	0.420	0.420	0.000	0.000	0.000	0.000
71	A	231	GLN	0	0.019	0.007	13.487	0.003	0.003	0.000	0.000	0.000	0.000
72	A	232	PHE	0	-0.045	-0.031	13.619	0.087	0.087	0.000	0.000	0.000	0.000
73	A	233	GLY	0	0.027	0.027	12.207	-0.248	-0.248	0.000	0.000	0.000	0.000
74	A	234	PRO	0	-0.027	-0.001	12.457	0.129	0.129	0.000	0.000	0.000	0.000
75	A	235	TYR	0	0.022	-0.012	11.166	0.252	0.252	0.000	0.000	0.000	0.000
76	A	237	GLY	0	0.045	0.035	12.984	0.182	0.182	0.000	0.000	0.000	0.000
77	A	238	HIS	1	0.834	0.910	14.563	0.477	0.477	0.000	0.000	0.000	0.000
78	A	239	GLY	0	-0.058	-0.022	16.632	0.063	0.063	0.000	0.000	0.000	0.000
79	A	240	PHE	0	-0.034	-0.037	12.885	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	241	PRO	0	0.013	0.023	15.725	0.069	0.069	0.000	0.000	0.000	0.000
81	A	242	GLY	0	0.033	0.030	17.347	0.052	0.052	0.000	0.000	0.000	0.000
82	A	243	PRO	0	-0.020	-0.024	18.912	0.032	0.032	0.000	0.000	0.000	0.000
83	A	244	LEU	0	-0.001	0.001	18.198	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	245	ASN	0	0.010	-0.009	18.018	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	246	ILE	0	0.010	0.012	14.677	0.001	0.001	0.000	0.000	0.000	0.000
86	A	247	GLU	-1	-0.925	-0.960	18.003	-0.308	-0.308	0.000	0.000	0.000	0.000
87	A	248	THR	0	-0.040	-0.090	14.847	0.008	0.008	0.000	0.000	0.000	0.000
88	A	249	LYS	1	0.880	0.934	18.003	0.339	0.339	0.000	0.000	0.000	0.000
89	A	250	SER	0	-0.015	-0.023	16.642	0.046	0.046	0.000	0.000	0.000	0.000
90	A	251	ASN	0	0.021	0.018	18.681	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	252	ALA	0	-0.021	-0.007	15.876	0.041	0.041	0.000	0.000	0.000	0.000
92	A	253	LEU	0	-0.023	-0.002	11.362	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	254	ASP	-1	-0.784	-0.889	8.737	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	255	ILE	0	-0.066	-0.034	4.738	-0.300	-0.136	-0.002	-0.006	-0.157	0.000
95	A	256	ILE	0	0.031	0.010	3.993	-1.009	-0.446	0.001	-0.218	-0.346	0.000
96	A	257	PHE	0	-0.017	-0.026	1.892	0.396	0.185	7.692	-2.582	-4.900	-0.007
97	A	258	GLN	0	-0.017	-0.022	1.920	-15.534	-16.711	7.716	-2.731	-3.808	-0.056
98	A	259	THR	0	0.010	0.006	4.288	2.983	3.467	0.004	-0.097	-0.391	0.000
99	A	260	ASP	-1	-0.820	-0.924	6.284	-2.171	-2.171	0.000	0.000	0.000	0.000
100	A	261	LEU	0	-0.032	-0.046	9.276	0.425	0.425	0.000	0.000	0.000	0.000
101	A	262	THR	0	-0.066	-0.034	12.510	0.006	0.006	0.000	0.000	0.000	0.000
102	A	263	GLY	0	0.068	0.057	10.602	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	264	GLN	0	-0.050	-0.057	11.266	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	265	LYS	1	0.952	1.016	11.943	0.578	0.578	0.000	0.000	0.000	0.000
105	A	266	LYS	1	0.837	0.926	11.550	0.364	0.364	0.000	0.000	0.000	0.000
106	A	267	GLY	0	0.108	0.030	9.522	0.159	0.159	0.000	0.000	0.000	0.000
107	A	268	TRP	0	-0.027	-0.004	3.943	-0.488	-0.091	0.002	-0.071	-0.329	0.000
108	A	269	LYS	1	0.966	0.987	9.664	0.280	0.280	0.000	0.000	0.000	0.000
109	A	270	LEU	0	-0.030	-0.010	9.179	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	271	ARG	1	0.956	0.972	12.348	0.234	0.234	0.000	0.000	0.000	0.000
111	A	272	TYR	0	-0.056	-0.013	12.572	-0.077	-0.077	0.000	0.000	0.000	0.000
112	A	273	HIS	0	0.024	0.000	15.421	0.077	0.077	0.000	0.000	0.000	0.000
113	A	274	GLY	0	0.037	0.020	18.978	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	275	ASP	-1	-0.886	-0.934	20.567	-0.184	-0.184	0.000	0.000	0.000	0.000
115	A	276	PRO	0	-0.016	-0.021	23.699	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	277	MET	0	0.000	-0.003	24.483	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	278	PRO	0	0.018	-0.019	27.012	0.018	0.018	0.000	0.000	0.000	0.000
118	A	279	CYS	0	-0.072	0.026	30.399	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	280	PRO	0	0.005	0.010	32.353	0.005	0.005	0.000	0.000	0.000	0.000
120	A	281	LYS	1	0.984	0.999	35.011	0.106	0.106	0.000	0.000	0.000	0.000
121	A	282	GLU	-1	-0.921	-0.957	38.734	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	283	ASP	-1	-0.951	-0.995	41.282	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	284	THR	0	-0.047	-0.041	44.366	0.003	0.003	0.000	0.000	0.000	0.000
124	A	285	PRO	0	-0.024	0.036	47.196	0.000	0.000	0.000	0.000	0.000	0.000
125	A	286	ASN	0	0.024	-0.003	49.965	0.001	0.001	0.000	0.000	0.000	0.000
126	A	287	SER	0	0.007	-0.016	49.021	0.001	0.001	0.000	0.000	0.000	0.000
127	A	288	VAL	0	0.050	0.028	48.899	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	289	TRP	0	-0.026	-0.010	39.955	0.001	0.001	0.000	0.000	0.000	0.000
129	A	290	GLU	-1	-0.860	-0.909	46.137	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	291	PRO	0	0.026	0.015	41.737	0.002	0.002	0.000	0.000	0.000	0.000
131	A	292	ALA	0	0.099	0.098	42.960	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	293	LYS	1	0.817	0.908	37.296	0.081	0.081	0.000	0.000	0.000	0.000
133	A	294	ALA	0	-0.011	-0.014	38.423	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	295	LYS	1	0.940	0.967	29.601	0.158	0.158	0.000	0.000	0.000	0.000
135	A	296	TYR	0	-0.048	-0.077	35.533	0.004	0.004	0.000	0.000	0.000	0.000
136	A	297	VAL	0	-0.064	-0.023	30.288	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	298	PHE	0	0.040	0.003	28.232	0.014	0.014	0.000	0.000	0.000	0.000
138	A	299	ARG	1	0.900	0.946	27.929	0.048	0.048	0.000	0.000	0.000	0.000
139	A	300	ASP	-1	-0.822	-0.880	33.257	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	301	VAL	0	-0.013	-0.027	36.007	0.000	0.000	0.000	0.000	0.000	0.000
141	A	302	VAL	0	-0.017	0.001	39.421	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	303	GLN	0	0.026	0.049	42.362	0.007	0.007	0.000	0.000	0.000	0.000
143	A	304	ILE	0	-0.036	-0.009	43.507	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	305	THR	0	0.011	-0.012	47.387	0.003	0.003	0.000	0.000	0.000	0.000
145	A	306	CYS	0	-0.071	-0.036	48.711	0.000	0.000	0.000	0.000	0.000	0.000
146	A	307	LEU	0	-0.031	-0.004	53.367	0.001	0.001	0.000	0.000	0.000	0.000
147	A	308	ASP	-1	-0.864	-0.925	56.181	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	309	GLY	0	-0.002	0.001	59.903	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	310	PHE	0	-0.079	-0.043	55.336	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	311	GLU	-1	-0.879	-0.944	55.706	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	312	VAL	0	-0.087	-0.051	49.892	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	313	VAL	0	0.042	0.017	51.828	0.002	0.002	0.000	0.000	0.000	0.000
153	A	314	GLU	-1	-0.975	-0.984	48.414	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	315	GLY	0	-0.048	-0.027	52.272	0.003	0.003	0.000	0.000	0.000	0.000
155	A	316	ARG	1	0.972	1.000	54.199	0.012	0.012	0.000	0.000	0.000	0.000
156	A	317	VAL	0	-0.040	-0.037	53.429	0.002	0.002	0.000	0.000	0.000	0.000
157	A	318	GLY	0	0.003	-0.015	52.261	0.001	0.001	0.000	0.000	0.000	0.000
158	A	319	ALA	0	0.097	0.068	53.149	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	320	THR	0	0.094	0.051	54.598	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	321	SER	0	-0.040	-0.006	51.147	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	322	PHE	0	0.012	0.002	44.756	0.003	0.003	0.000	0.000	0.000	0.000
162	A	323	TYR	0	-0.011	-0.044	44.064	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	324	SER	0	-0.011	0.005	40.450	0.003	0.003	0.000	0.000	0.000	0.000
164	A	325	THR	0	0.005	0.008	35.869	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	327	GLN	0	-0.050	-0.041	32.510	0.015	0.015	0.000	0.000	0.000	0.000
166	A	328	SER	0	0.060	0.017	27.255	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	329	ASN	0	-0.060	-0.050	27.335	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	330	GLY	0	0.053	0.036	29.330	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	331	LYS	1	0.961	0.963	30.571	0.131	0.131	0.000	0.000	0.000	0.000
170	A	332	TRP	0	0.044	0.013	34.047	0.007	0.007	0.000	0.000	0.000	0.000
171	A	333	SER	0	-0.026	-0.021	37.182	0.000	0.000	0.000	0.000	0.000	0.000
172	A	334	ASN	0	0.001	-0.029	38.758	0.000	0.000	0.000	0.000	0.000	0.000
173	A	335	SER	0	0.035	0.041	39.692	0.000	0.000	0.000	0.000	0.000	0.000
174	A	336	LYS	1	0.894	0.944	41.678	0.039	0.039	0.000	0.000	0.000	0.000
175	A	337	LEU	0	0.001	0.013	44.123	0.001	0.001	0.000	0.000	0.000	0.000
176	A	338	LYS	1	0.965	0.981	44.519	0.074	0.074	0.000	0.000	0.000	0.000
177	A	340	GLN	0	0.000	0.015	52.022	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	341	PRO	0	0.015	-0.007	54.979	0.001	0.001	0.000	0.000	0.000	0.000
179	A	342	VAL	0	-0.052	-0.018	58.533	0.000	0.000	0.000	0.000	0.000	0.000
180	A	343	ASP	-1	-0.793	-0.886	60.119	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	344	CYS	0	-0.085	0.009	62.035	0.002	0.002	0.000	0.000	0.000	0.000
182	A	345	GLY	0	0.015	0.030	64.231	0.002	0.002	0.000	0.000	0.000	0.000
183	A	346	ILE	0	-0.028	-0.020	65.057	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	347	PRO	0	0.006	-0.006	68.095	0.001	0.001	0.000	0.000	0.000	0.000
185	A	348	GLU	-1	-0.877	-0.924	70.721	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	349	SER	0	-0.025	0.022	72.792	0.000	0.000	0.000	0.000	0.000	0.000
187	A	350	ILE	0	-0.002	0.013	76.278	0.001	0.001	0.000	0.000	0.000	0.000
188	A	351	GLU	-1	-0.931	-0.967	79.568	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	352	ASN	0	-0.068	-0.033	82.328	0.000	0.000	0.000	0.000	0.000	0.000
190	A	353	GLY	0	0.027	-0.001	83.069	0.000	0.000	0.000	0.000	0.000	0.000
191	A	354	LYS	1	0.889	0.961	80.674	0.019	0.019	0.000	0.000	0.000	0.000
192	A	355	VAL	0	0.007	-0.002	75.250	0.000	0.000	0.000	0.000	0.000	0.000
193	A	356	GLU	-1	-0.994	-1.000	77.387	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	357	ASP	-1	-0.911	-0.952	72.562	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	358	PRO	0	-0.013	0.001	70.626	0.000	0.000	0.000	0.000	0.000	0.000
196	A	359	GLU	-1	-0.931	-0.973	69.762	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	360	SER	0	-0.079	-0.053	66.081	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	361	THR	0	-0.030	-0.036	64.276	0.001	0.001	0.000	0.000	0.000	0.000
199	A	362	LEU	0	0.009	0.018	61.299	0.000	0.000	0.000	0.000	0.000	0.000
200	A	363	PHE	0	0.073	0.042	63.138	0.001	0.001	0.000	0.000	0.000	0.000
201	A	364	GLY	0	-0.064	-0.023	65.150	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	365	SER	0	-0.051	-0.056	67.731	0.001	0.001	0.000	0.000	0.000	0.000
203	A	366	VAL	0	0.001	-0.012	70.163	0.001	0.001	0.000	0.000	0.000	0.000
204	A	367	ILE	0	0.021	0.021	72.837	0.000	0.000	0.000	0.000	0.000	0.000
205	A	368	ARG	1	0.959	0.971	75.591	0.021	0.021	0.000	0.000	0.000	0.000
206	A	369	TYR	0	-0.040	-0.054	75.402	0.000	0.000	0.000	0.000	0.000	0.000
207	A	370	THR	0	-0.099	-0.055	80.502	0.000	0.000	0.000	0.000	0.000	0.000
208	A	371	CYS	0	0.035	0.035	83.733	0.000	0.000	0.000	0.000	0.000	0.000
209	A	372	GLU	-1	-0.890	-0.954	86.429	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	373	GLU	-1	-0.979	-0.930	88.570	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	374	PRO	0	-0.085	-0.069	91.663	0.000	0.000	0.000	0.000	0.000	0.000
212	A	375	TYR	0	-0.004	-0.034	92.127	0.001	0.001	0.000	0.000	0.000	0.000
213	A	376	TYR	0	-0.022	-0.024	88.956	0.001	0.001	0.000	0.000	0.000	0.000
214	A	377	TYR	0	-0.045	-0.026	90.069	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	378	MET	0	-0.027	-0.026	85.858	0.000	0.000	0.000	0.000	0.000	0.000
216	A	379	GLU	-1	-0.936	-0.949	86.451	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	380	ASN	0	0.020	0.033	84.660	0.001	0.001	0.000	0.000	0.000	0.000
218	A	381	GLY	0	0.008	-0.006	85.750	0.000	0.000	0.000	0.000	0.000	0.000
219	A	382	GLY	0	-0.049	-0.028	85.909	0.000	0.000	0.000	0.000	0.000	0.000
220	A	383	GLY	0	0.028	0.011	82.175	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	384	GLY	0	0.021	-0.002	81.091	0.000	0.000	0.000	0.000	0.000	0.000
222	A	385	GLU	-1	-0.961	-0.981	77.864	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	386	TYR	0	-0.073	-0.083	74.069	0.001	0.001	0.000	0.000	0.000	0.000
224	A	387	HIS	0	0.020	0.010	71.393	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	389	ALA	0	0.050	0.022	67.207	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	390	GLY	0	-0.004	-0.017	63.128	0.000	0.000	0.000	0.000	0.000	0.000
227	A	391	ASN	0	-0.087	-0.009	62.300	0.001	0.001	0.000	0.000	0.000	0.000
228	A	392	GLY	0	0.061	0.029	62.873	0.001	0.001	0.000	0.000	0.000	0.000
229	A	393	SER	0	-0.032	-0.060	63.730	0.001	0.001	0.000	0.000	0.000	0.000
230	A	394	TRP	0	0.018	0.014	67.404	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	395	VAL	0	-0.031	-0.013	70.645	0.001	0.001	0.000	0.000	0.000	0.000
232	A	396	ASN	0	-0.008	-0.024	73.068	0.000	0.000	0.000	0.000	0.000	0.000
233	A	397	GLU	-1	-0.975	-0.988	76.543	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	398	VAL	0	-0.046	-0.016	77.867	0.001	0.001	0.000	0.000	0.000	0.000
235	A	399	LEU	0	-0.015	-0.019	79.129	0.001	0.001	0.000	0.000	0.000	0.000
236	A	400	GLY	0	0.009	0.008	75.085	0.001	0.001	0.000	0.000	0.000	0.000
237	A	401	PRO	0	-0.016	-0.012	71.252	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	402	GLU	-1	-0.883	-0.932	72.974	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	403	LEU	0	0.000	0.051	74.108	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	404	PRO	0	-0.021	-0.012	77.851	0.001	0.001	0.000	0.000	0.000	0.000
241	A	405	LYS	1	1.006	0.996	81.465	0.008	0.008	0.000	0.000	0.000	0.000
242	A	407	VAL	0	-0.019	-0.016	86.647	0.001	0.001	0.000	0.000	0.000	0.000
243	A	408	PRO	0	-0.008	0.017	90.196	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)