FMO DATABASE

FMODB ID: G6Y31

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	OptHSide
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	-2498925.235489
FMO2-HF: Nuclear repulsion	2400377.380537
FMO2-HF: Total energy	-98547.854952
FMO2-MP2: Total energy	-98828.161399

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.
-31.795	-19.311	17.457	-10.37	-19.573	-0.074

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 : -0.125 / q_NPA : -0.067

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	-0.003	0.007	3.825	-2.861	-1.024	-0.018	-0.835	-0.984	0.001
4	A	163	ASP	-1	-0.879	-0.926	5.455	0.846	0.846	0.000	0.000	0.000	0.000
5	A	164	VAL	0	-0.047	-0.031	8.782	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	165	PHE	0	-0.067	-0.044	7.787	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	166	THR	0	0.043	0.007	12.780	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	167	ALA	0	-0.004	0.016	16.329	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	168	LEU	0	0.061	0.033	16.831	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	169	ILE	0	-0.039	-0.023	17.725	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	170	GLY	0	0.027	0.019	14.303	0.030	0.030	0.000	0.000	0.000	0.000
12	A	171	GLU	-1	-0.855	-0.913	12.510	0.234	0.234	0.000	0.000	0.000	0.000
13	A	172	ILE	0	0.002	0.011	6.095	0.055	0.055	0.000	0.000	0.000	0.000
14	A	173	ALA	0	0.002	-0.010	7.968	-0.274	-0.274	0.000	0.000	0.000	0.000
15	A	174	SER	0	0.050	0.017	5.208	0.414	0.613	-0.002	-0.032	-0.165	0.000
16	A	175	PRO	0	0.028	0.023	2.947	-2.934	-1.929	1.910	-0.737	-2.177	0.003
17	A	176	ASN	0	0.001	0.000	5.818	-0.684	-0.684	0.000	0.000	0.000	0.000
18	A	177	TYR	0	-0.045	0.007	8.803	-0.424	-0.424	0.000	0.000	0.000	0.000
19	A	178	PRO	0	-0.064	-0.049	10.566	-0.116	-0.116	0.000	0.000	0.000	0.000
20	A	179	LYS	1	0.876	0.903	11.190	-1.124	-1.124	0.000	0.000	0.000	0.000
21	A	180	PRO	0	0.026	0.019	10.327	0.165	0.165	0.000	0.000	0.000	0.000
22	A	181	TYR	0	-0.041	-0.044	5.822	0.533	0.615	-0.002	-0.013	-0.067	0.000
23	A	182	PRO	0	-0.038	-0.023	5.691	-0.663	-0.561	-0.002	-0.018	-0.082	0.000
24	A	183	GLU	-1	-0.841	-0.906	6.679	-0.151	-0.151	0.000	0.000	0.000	0.000
25	A	184	ASN	0	-0.029	-0.001	6.720	0.111	0.111	0.000	0.000	0.000	0.000
26	A	185	SER	0	-0.040	-0.021	3.442	0.100	2.912	-0.007	-1.237	-1.569	-0.006
29	A	189	TYR	0	-0.006	-0.018	2.519	-5.919	-0.509	2.896	-2.650	-5.657	-0.011
30	A	190	GLN	0	0.024	0.012	5.540	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	191	ILE	0	0.028	0.031	9.330	0.112	0.112	0.000	0.000	0.000	0.000
32	A	192	ARG	1	0.766	0.849	12.048	0.076	0.076	0.000	0.000	0.000	0.000
33	A	193	LEU	0	0.040	0.034	15.488	0.031	0.031	0.000	0.000	0.000	0.000
34	A	194	GLU	-1	-0.881	-0.942	18.395	0.023	0.023	0.000	0.000	0.000	0.000
35	A	195	LYS	1	0.856	0.907	21.990	0.089	0.089	0.000	0.000	0.000	0.000
36	A	196	GLY	0	0.027	0.000	23.516	0.012	0.012	0.000	0.000	0.000	0.000
37	A	197	PHE	0	-0.052	0.003	21.646	0.003	0.003	0.000	0.000	0.000	0.000
38	A	198	GLN	0	-0.049	-0.037	20.281	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	199	VAL	0	0.025	0.018	13.994	0.032	0.032	0.000	0.000	0.000	0.000
40	A	200	VAL	0	0.001	0.017	17.355	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	201	VAL	0	-0.004	-0.006	12.351	0.037	0.037	0.000	0.000	0.000	0.000
42	A	202	THR	0	-0.043	-0.017	15.496	0.011	0.011	0.000	0.000	0.000	0.000
43	A	203	LEU	0	0.020	0.000	10.972	0.038	0.038	0.000	0.000	0.000	0.000
44	A	204	ARG	1	0.929	0.961	15.183	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	205	ARG	1	0.989	1.001	15.917	0.138	0.138	0.000	0.000	0.000	0.000
46	A	206	GLU	-1	-0.820	-0.911	17.200	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	207	ASP	-1	-0.918	-0.921	13.944	0.294	0.294	0.000	0.000	0.000	0.000
48	A	208	PHE	0	0.021	-0.004	10.276	0.078	0.078	0.000	0.000	0.000	0.000
49	A	209	ASP	-1	-0.902	-0.933	12.370	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	210	VAL	0	-0.015	-0.013	9.669	0.117	0.117	0.000	0.000	0.000	0.000
51	A	211	GLU	-1	-0.744	-0.860	12.273	-0.270	-0.270	0.000	0.000	0.000	0.000
52	A	212	ALA	0	-0.079	-0.037	13.627	-0.166	-0.166	0.000	0.000	0.000	0.000
53	A	213	ALA	0	0.029	0.019	16.048	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	214	ASP	-1	-0.878	-0.935	17.252	-0.616	-0.616	0.000	0.000	0.000	0.000
55	A	215	SER	0	-0.030	-0.026	20.095	0.005	0.005	0.000	0.000	0.000	0.000
56	A	216	ALA	0	-0.049	-0.022	20.988	0.021	0.021	0.000	0.000	0.000	0.000
57	A	217	GLY	0	0.010	0.009	20.067	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	218	ASN	0	-0.054	-0.038	16.742	0.003	0.003	0.000	0.000	0.000	0.000
59	A	219	CYS	0	0.006	-0.007	10.930	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	220	LEU	0	-0.002	0.024	12.335	-0.217	-0.217	0.000	0.000	0.000	0.000
61	A	221	ASP	-1	-0.677	-0.799	8.744	-2.002	-2.002	0.000	0.000	0.000	0.000
62	A	222	SER	0	-0.076	-0.048	7.413	0.484	0.484	0.000	0.000	0.000	0.000
63	A	223	LEU	0	-0.023	0.004	5.040	-1.431	-1.431	0.000	0.000	0.000	0.000
64	A	224	VAL	0	-0.031	-0.015	7.022	0.773	0.773	0.000	0.000	0.000	0.000
65	A	225	PHE	0	-0.013	-0.020	7.754	-0.270	-0.270	0.000	0.000	0.000	0.000
66	A	226	VAL	0	0.015	0.011	9.989	0.138	0.138	0.000	0.000	0.000	0.000
67	A	227	ALA	0	0.021	0.001	12.257	0.113	0.113	0.000	0.000	0.000	0.000
68	A	228	GLY	0	0.009	0.007	15.450	0.049	0.049	0.000	0.000	0.000	0.000
69	A	229	ASP	-1	-0.918	-0.959	17.452	-0.415	-0.415	0.000	0.000	0.000	0.000
70	A	230	ARG	1	0.904	0.961	17.832	0.355	0.355	0.000	0.000	0.000	0.000
71	A	231	GLN	0	0.007	0.001	13.535	-0.103	-0.103	0.000	0.000	0.000	0.000
72	A	232	PHE	0	-0.048	-0.034	13.574	0.095	0.095	0.000	0.000	0.000	0.000
73	A	233	GLY	0	0.040	0.034	12.191	-0.206	-0.206	0.000	0.000	0.000	0.000
74	A	234	PRO	0	-0.024	0.000	12.453	0.110	0.110	0.000	0.000	0.000	0.000
75	A	235	TYR	0	0.019	-0.013	11.132	0.236	0.236	0.000	0.000	0.000	0.000
76	A	237	GLY	0	0.052	0.032	13.042	0.112	0.112	0.000	0.000	0.000	0.000
77	A	238	HIS	1	0.850	0.916	14.604	0.177	0.177	0.000	0.000	0.000	0.000
78	A	239	GLY	0	-0.035	-0.009	16.666	0.013	0.013	0.000	0.000	0.000	0.000
79	A	240	PHE	0	-0.042	-0.036	12.821	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	241	PRO	0	0.022	0.022	15.788	0.038	0.038	0.000	0.000	0.000	0.000
81	A	242	GLY	0	0.028	0.029	17.334	0.025	0.025	0.000	0.000	0.000	0.000
82	A	243	PRO	0	-0.016	-0.020	18.892	0.040	0.040	0.000	0.000	0.000	0.000
83	A	244	LEU	0	-0.021	-0.003	18.147	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	245	ASN	0	0.009	-0.012	17.940	0.009	0.009	0.000	0.000	0.000	0.000
85	A	246	ILE	0	0.013	0.011	14.625	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	247	GLU	-1	-0.796	-0.876	17.914	-0.198	-0.198	0.000	0.000	0.000	0.000
87	A	248	THR	0	-0.020	-0.036	14.829	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	249	LYS	1	0.812	0.885	17.922	0.227	0.227	0.000	0.000	0.000	0.000
89	A	250	SER	0	0.004	-0.006	16.922	0.031	0.031	0.000	0.000	0.000	0.000
90	A	251	ASN	0	-0.008	0.000	18.407	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	252	ALA	0	-0.036	-0.005	15.465	0.038	0.038	0.000	0.000	0.000	0.000
92	A	253	LEU	0	-0.019	-0.001	11.104	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	254	ASP	-1	-0.766	-0.842	8.701	-0.168	-0.168	0.000	0.000	0.000	0.000
94	A	255	ILE	0	-0.058	-0.028	4.610	-0.239	-0.069	-0.002	-0.007	-0.161	0.000
95	A	256	ILE	0	0.035	0.011	4.152	-1.222	-0.758	0.000	-0.170	-0.294	0.000
96	A	257	PHE	0	-0.002	-0.020	1.961	0.365	1.319	5.245	-1.907	-4.292	-0.008
97	A	258	GLN	0	-0.021	-0.019	1.926	-14.932	-16.331	7.424	-2.625	-3.400	-0.053
98	A	259	THR	0	0.008	-0.011	4.273	1.855	2.179	-0.001	-0.045	-0.278	0.000
99	A	260	ASP	-1	-0.861	-0.953	6.284	-1.920	-1.920	0.000	0.000	0.000	0.000
100	A	261	LEU	0	-0.007	-0.001	9.276	0.343	0.343	0.000	0.000	0.000	0.000
101	A	262	THR	0	-0.058	-0.026	12.510	0.030	0.030	0.000	0.000	0.000	0.000
102	A	263	GLY	0	0.072	0.041	11.028	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	264	GLN	0	-0.058	-0.063	11.707	0.023	0.023	0.000	0.000	0.000	0.000
104	A	265	LYS	1	0.808	0.923	12.245	0.125	0.125	0.000	0.000	0.000	0.000
105	A	266	LYS	1	0.782	0.875	11.614	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	267	GLY	0	0.098	0.033	9.402	0.285	0.285	0.000	0.000	0.000	0.000
107	A	268	TRP	0	-0.054	-0.022	3.594	-0.651	-0.127	0.016	-0.094	-0.447	0.000
108	A	269	LYS	1	0.885	0.939	9.311	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	270	LEU	0	-0.029	-0.001	8.855	-0.130	-0.130	0.000	0.000	0.000	0.000
110	A	271	ARG	1	0.866	0.903	12.293	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	272	TYR	0	-0.035	-0.024	12.203	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	273	HIS	0	0.029	0.005	15.212	0.059	0.059	0.000	0.000	0.000	0.000
113	A	274	GLY	0	0.036	0.021	18.745	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	275	ASP	-1	-0.882	-0.935	20.275	-0.102	-0.102	0.000	0.000	0.000	0.000
115	A	276	PRO	0	-0.049	-0.026	23.408	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	277	MET	0	0.006	-0.009	24.225	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	278	PRO	0	0.029	-0.011	26.778	0.013	0.013	0.000	0.000	0.000	0.000
118	A	279	CYS	0	-0.053	0.041	30.259	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	280	PRO	0	-0.014	-0.005	32.280	0.006	0.006	0.000	0.000	0.000	0.000
120	A	281	LYS	1	0.875	0.927	34.920	0.075	0.075	0.000	0.000	0.000	0.000
121	A	282	GLU	-1	-0.829	-0.870	38.644	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	283	ASP	-1	-0.867	-0.937	41.196	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	284	THR	0	-0.022	-0.001	44.283	0.001	0.001	0.000	0.000	0.000	0.000
124	A	285	PRO	0	-0.025	0.006	47.106	0.000	0.000	0.000	0.000	0.000	0.000
125	A	286	ASN	0	0.015	0.002	49.881	0.002	0.002	0.000	0.000	0.000	0.000
126	A	287	SER	0	0.034	-0.001	48.468	0.001	0.001	0.000	0.000	0.000	0.000
127	A	288	VAL	0	0.017	0.009	48.785	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	289	TRP	0	-0.012	-0.005	39.612	0.001	0.001	0.000	0.000	0.000	0.000
129	A	290	GLU	-1	-0.854	-0.907	45.797	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	291	PRO	0	-0.011	-0.013	41.398	0.001	0.001	0.000	0.000	0.000	0.000
131	A	292	ALA	0	0.059	0.041	42.662	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	293	LYS	1	0.807	0.895	36.186	0.048	0.048	0.000	0.000	0.000	0.000
133	A	294	ALA	0	-0.001	-0.004	38.322	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	295	LYS	1	0.947	0.968	29.377	0.092	0.092	0.000	0.000	0.000	0.000
135	A	296	TYR	0	-0.002	-0.010	35.312	0.004	0.004	0.000	0.000	0.000	0.000
136	A	297	VAL	0	-0.090	-0.044	29.926	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	298	PHE	0	0.048	-0.002	26.810	0.009	0.009	0.000	0.000	0.000	0.000
138	A	299	ARG	1	0.887	0.940	27.227	0.026	0.026	0.000	0.000	0.000	0.000
139	A	300	ASP	-1	-0.789	-0.847	32.901	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	301	VAL	0	-0.015	-0.027	35.667	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	302	VAL	0	-0.026	0.000	39.070	0.001	0.001	0.000	0.000	0.000	0.000
142	A	303	GLN	0	0.034	0.032	42.014	0.004	0.004	0.000	0.000	0.000	0.000
143	A	304	ILE	0	-0.049	-0.011	42.975	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	305	THR	0	0.003	-0.019	47.070	0.002	0.002	0.000	0.000	0.000	0.000
145	A	306	CYS	0	-0.082	-0.045	48.591	0.000	0.000	0.000	0.000	0.000	0.000
146	A	307	LEU	0	-0.012	-0.001	53.128	0.002	0.002	0.000	0.000	0.000	0.000
147	A	308	ASP	-1	-0.873	-0.930	55.998	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	309	GLY	0	0.004	0.004	59.702	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	310	PHE	0	-0.088	-0.046	55.165	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	311	GLU	-1	-0.892	-0.953	55.429	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	312	VAL	0	-0.082	-0.048	49.556	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	313	VAL	0	0.044	0.013	51.699	0.002	0.002	0.000	0.000	0.000	0.000
153	A	314	GLU	-1	-0.853	-0.907	47.706	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	315	GLY	0	-0.028	-0.020	51.919	0.002	0.002	0.000	0.000	0.000	0.000
155	A	316	ARG	1	0.951	0.989	53.796	0.015	0.015	0.000	0.000	0.000	0.000
156	A	317	VAL	0	-0.032	-0.028	53.250	0.002	0.002	0.000	0.000	0.000	0.000
157	A	318	GLY	0	0.018	-0.005	52.087	0.001	0.001	0.000	0.000	0.000	0.000
158	A	319	ALA	0	0.098	0.068	52.811	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	320	THR	0	0.063	0.042	54.238	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	321	SER	0	-0.010	0.006	50.560	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	322	PHE	0	0.009	0.007	44.246	0.001	0.001	0.000	0.000	0.000	0.000
162	A	323	TYR	0	-0.003	-0.022	43.750	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	324	SER	0	-0.026	-0.003	40.078	0.001	0.001	0.000	0.000	0.000	0.000
164	A	325	THR	0	0.040	0.022	35.578	0.001	0.001	0.000	0.000	0.000	0.000
165	A	327	GLN	0	-0.034	-0.046	32.126	0.011	0.011	0.000	0.000	0.000	0.000
166	A	328	SER	0	0.066	0.021	26.812	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	329	ASN	0	-0.058	-0.045	26.997	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	330	GLY	0	0.055	0.034	29.083	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	331	LYS	1	0.950	0.961	30.416	0.124	0.124	0.000	0.000	0.000	0.000
170	A	332	TRP	0	0.047	0.017	33.895	0.006	0.006	0.000	0.000	0.000	0.000
171	A	333	SER	0	-0.031	-0.010	36.936	0.000	0.000	0.000	0.000	0.000	0.000
172	A	334	ASN	0	-0.007	-0.029	38.389	0.000	0.000	0.000	0.000	0.000	0.000
173	A	335	SER	0	-0.011	-0.021	39.486	0.001	0.001	0.000	0.000	0.000	0.000
174	A	336	LYS	1	0.793	0.865	41.521	0.040	0.040	0.000	0.000	0.000	0.000
175	A	337	LEU	0	-0.017	0.018	43.980	0.000	0.000	0.000	0.000	0.000	0.000
176	A	338	LYS	1	0.879	0.930	42.987	0.065	0.065	0.000	0.000	0.000	0.000
177	A	340	GLN	0	0.009	0.020	51.906	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	341	PRO	0	0.013	0.001	54.894	0.001	0.001	0.000	0.000	0.000	0.000
179	A	342	VAL	0	-0.028	-0.017	58.446	0.000	0.000	0.000	0.000	0.000	0.000
180	A	343	ASP	-1	-0.821	-0.907	59.934	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	344	CYS	0	-0.076	0.010	61.850	0.001	0.001	0.000	0.000	0.000	0.000
182	A	345	GLY	0	0.031	0.042	64.028	0.001	0.001	0.000	0.000	0.000	0.000
183	A	346	ILE	0	-0.046	-0.032	64.836	0.000	0.000	0.000	0.000	0.000	0.000
184	A	347	PRO	0	0.004	-0.002	67.906	0.001	0.001	0.000	0.000	0.000	0.000
185	A	348	GLU	-1	-0.904	-0.937	70.246	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	349	SER	0	-0.024	-0.004	72.493	0.000	0.000	0.000	0.000	0.000	0.000
187	A	350	ILE	0	-0.001	-0.004	75.995	0.001	0.001	0.000	0.000	0.000	0.000
188	A	351	GLU	-1	-0.929	-0.963	79.244	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	352	ASN	0	-0.092	-0.060	82.000	0.001	0.001	0.000	0.000	0.000	0.000
190	A	353	GLY	0	0.023	0.001	82.805	0.000	0.000	0.000	0.000	0.000	0.000
191	A	354	LYS	1	0.833	0.917	80.582	0.018	0.018	0.000	0.000	0.000	0.000
192	A	355	VAL	0	0.017	0.002	75.287	0.000	0.000	0.000	0.000	0.000	0.000
193	A	356	GLU	-1	-0.937	-0.951	77.267	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	357	ASP	-1	-0.900	-0.951	72.530	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	358	PRO	0	-0.023	0.002	70.463	0.000	0.000	0.000	0.000	0.000	0.000
196	A	359	GLU	-1	-0.943	-0.983	69.756	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	360	SER	0	-0.076	-0.048	66.225	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	361	THR	0	-0.014	-0.021	64.178	0.001	0.001	0.000	0.000	0.000	0.000
199	A	362	LEU	0	-0.010	0.002	61.068	0.000	0.000	0.000	0.000	0.000	0.000
200	A	363	PHE	0	0.053	0.010	63.039	0.001	0.001	0.000	0.000	0.000	0.000
201	A	364	GLY	0	-0.060	-0.021	65.036	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	365	SER	0	-0.040	-0.016	67.981	0.001	0.001	0.000	0.000	0.000	0.000
203	A	366	VAL	0	0.007	-0.016	70.078	0.001	0.001	0.000	0.000	0.000	0.000
204	A	367	ILE	0	0.017	0.020	72.630	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	368	ARG	1	0.921	0.961	75.468	0.019	0.019	0.000	0.000	0.000	0.000
206	A	369	TYR	0	-0.033	-0.017	74.769	0.000	0.000	0.000	0.000	0.000	0.000
207	A	370	THR	0	-0.094	-0.050	80.300	0.000	0.000	0.000	0.000	0.000	0.000
208	A	371	CYS	0	0.041	0.023	83.515	0.000	0.000	0.000	0.000	0.000	0.000
209	A	372	GLU	-1	-0.863	-0.923	86.201	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	373	GLU	-1	-0.901	-0.873	88.357	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	374	PRO	0	-0.087	-0.066	91.473	0.000	0.000	0.000	0.000	0.000	0.000
212	A	375	TYR	0	-0.018	-0.037	91.815	0.001	0.001	0.000	0.000	0.000	0.000
213	A	376	TYR	0	-0.018	-0.023	88.675	0.001	0.001	0.000	0.000	0.000	0.000
214	A	377	TYR	0	-0.105	-0.083	89.793	0.000	0.000	0.000	0.000	0.000	0.000
215	A	378	MET	0	-0.015	-0.021	85.685	0.000	0.000	0.000	0.000	0.000	0.000
216	A	379	GLU	-1	-0.809	-0.862	86.290	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	380	ASN	0	0.008	0.009	84.381	0.001	0.001	0.000	0.000	0.000	0.000
218	A	381	GLY	0	0.010	-0.002	85.361	0.000	0.000	0.000	0.000	0.000	0.000
219	A	382	GLY	0	-0.042	-0.017	85.619	0.000	0.000	0.000	0.000	0.000	0.000
220	A	383	GLY	0	0.025	0.012	81.874	0.000	0.000	0.000	0.000	0.000	0.000
221	A	384	GLY	0	0.034	0.011	80.802	0.000	0.000	0.000	0.000	0.000	0.000
222	A	385	GLU	-1	-0.918	-0.971	78.135	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	386	TYR	0	-0.068	-0.062	73.812	0.001	0.001	0.000	0.000	0.000	0.000
224	A	387	HIS	0	0.020	0.012	71.124	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	389	ALA	0	0.039	0.018	66.939	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	390	GLY	0	0.020	-0.016	62.856	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	391	ASN	0	-0.104	-0.034	61.956	0.000	0.000	0.000	0.000	0.000	0.000
228	A	392	GLY	0	0.081	0.044	62.527	0.000	0.000	0.000	0.000	0.000	0.000
229	A	393	SER	0	-0.032	-0.041	63.399	0.000	0.000	0.000	0.000	0.000	0.000
230	A	394	TRP	0	0.025	0.013	67.060	0.000	0.000	0.000	0.000	0.000	0.000
231	A	395	VAL	0	-0.036	-0.020	70.049	0.001	0.001	0.000	0.000	0.000	0.000
232	A	396	ASN	0	0.007	-0.010	72.733	0.000	0.000	0.000	0.000	0.000	0.000
233	A	397	GLU	-1	-0.981	-0.988	76.171	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	398	VAL	0	-0.046	-0.019	77.524	0.001	0.001	0.000	0.000	0.000	0.000
235	A	399	LEU	0	-0.018	-0.018	78.733	0.000	0.000	0.000	0.000	0.000	0.000
236	A	400	GLY	0	0.004	0.008	74.699	0.000	0.000	0.000	0.000	0.000	0.000
237	A	401	PRO	0	-0.010	-0.017	70.720	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	402	GLU	-1	-0.899	-0.936	72.581	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	403	LEU	0	0.014	0.042	73.621	0.000	0.000	0.000	0.000	0.000	0.000
240	A	404	PRO	0	-0.030	-0.021	77.456	0.001	0.001	0.000	0.000	0.000	0.000
241	A	405	LYS	1	0.840	0.898	81.071	0.009	0.009	0.000	0.000	0.000	0.000
242	A	407	VAL	0	-0.017	-0.013	86.287	0.000	0.000	0.000	0.000	0.000	0.000
243	A	408	PRO	0	0.003	0.023	89.808	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)