FMO DATABASE

FMODB ID: 3GLLL

Calculation Name: 1C3D-A-Xray549

Preferred Name: Complement C3

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C3D

Chain ID: A

ChEMBL ID: CHEMBL4917

UniProt ID: P01024

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4440080.173844
FMO2-HF: Nuclear repulsion	4325076.83816
FMO2-HF: Total energy	-115003.335684
FMO2-MP2: Total energy	-115339.901245

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(A:1:MET)

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

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.
-127.6	-118.396	11.88	-7.895	-13.19	-0.085

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.912

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	3	ASP	-1	-0.823	-0.908	3.078	-43.191	-40.738	0.137	-1.040	-1.551	-0.004
4	A	4	ALA	0	0.048	0.017	4.678	3.424	3.517	-0.001	-0.006	-0.086	0.000
34	A	34	TYR	0	-0.002	-0.015	2.703	-8.551	-6.581	1.181	-1.110	-2.041	-0.011
38	A	38	THR	0	-0.073	-0.047	2.367	-4.759	-3.700	1.907	-0.625	-2.341	-0.003
39	A	39	GLU	-1	-0.923	-0.951	3.652	-24.508	-23.956	0.019	-0.140	-0.431	-0.001
40	A	40	GLN	0	-0.019	-0.026	2.970	1.727	2.906	0.437	-0.425	-1.191	-0.002
259	A	260	VAL	0	0.016	0.010	4.778	-1.929	-1.883	-0.001	-0.003	-0.043	0.000
263	A	264	ASN	0	-0.030	-0.014	1.989	-28.821	-28.064	4.903	-3.056	-2.605	-0.045
264	A	265	GLU	-1	-0.938	-0.975	5.120	-24.947	-24.923	-0.001	-0.002	-0.020	0.000
285	A	286	LEU	0	-0.034	-0.027	4.113	-2.245	-2.046	0.000	-0.026	-0.172	0.000
288	A	289	TYR	0	-0.002	-0.024	3.883	-2.572	-2.417	-0.001	-0.017	-0.137	0.000
289	A	290	GLN	0	-0.049	-0.031	2.487	-8.034	-7.317	3.300	-1.445	-2.572	-0.019
5	A	5	GLU	-1	-0.951	-0.978	7.089	-19.593	-19.593	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.879	0.937	8.134	28.798	28.798	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.041	0.017	6.298	0.799	0.799	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.915	0.969	10.395	20.753	20.753	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.063	-0.034	12.238	1.613	1.613	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.047	-0.013	10.907	1.110	1.110	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.012	0.008	13.568	0.534	0.534	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.003	0.011	16.825	0.988	0.988	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.037	0.012	20.018	0.241	0.241	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.022	0.010	22.625	0.365	0.365	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.009	-0.005	25.040	0.567	0.567	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.021	0.009	28.341	-0.210	-0.210	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.017	0.002	31.117	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.055	0.028	30.172	-0.378	-0.378	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.781	-0.886	28.299	-10.274	-10.274	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.007	-0.014	26.658	-0.224	-0.224	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.017	-0.005	25.825	-0.528	-0.528	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.073	0.044	22.974	-0.350	-0.350	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.063	-0.009	22.027	-0.708	-0.708	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.002	-0.009	20.984	-0.661	-0.661	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.006	0.001	20.889	-0.202	-0.202	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.042	-0.012	16.965	-0.574	-0.574	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.037	-0.006	15.036	-0.924	-0.924	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.056	0.020	14.372	-1.415	-1.415	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.016	0.003	15.004	-0.555	-0.555	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.029	-0.004	11.387	-0.663	-0.663	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.004	0.003	10.222	-2.158	-2.158	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.005	-0.006	10.046	-1.325	-1.325	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.044	0.023	10.608	0.142	0.142	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.042	-0.005	6.201	-3.473	-3.473	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.797	-0.846	7.632	-19.806	-19.806	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.798	-0.897	7.058	-24.301	-24.301	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.007	-0.026	6.780	1.618	1.618	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.944	-0.976	10.245	-17.775	-17.775	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.901	0.948	7.855	21.978	21.978	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.035	0.008	9.537	0.137	0.137	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.016	0.007	11.035	1.185	1.185	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.048	0.011	13.985	-0.085	-0.085	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.892	-0.953	15.501	-14.992	-14.992	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.842	0.925	14.794	17.725	17.725	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.806	0.885	13.366	17.832	17.832	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.029	-0.023	16.704	-0.268	-0.268	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.065	0.030	20.293	0.264	0.264	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.008	-0.001	16.502	0.205	0.205	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.030	0.015	16.607	0.029	0.029	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.905	-0.932	19.869	-11.277	-11.277	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.031	-0.019	20.530	0.537	0.537	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.024	0.013	16.651	0.338	0.338	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.987	0.996	21.274	10.926	10.926	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.829	0.920	24.611	11.372	11.372	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.028	0.003	24.256	0.366	0.366	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.073	0.042	24.562	0.378	0.378	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.032	-0.043	26.174	0.444	0.444	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.062	-0.032	28.242	0.553	0.553	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.011	0.002	27.531	0.221	0.221	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.007	0.001	29.700	0.259	0.259	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.023	0.001	32.321	0.284	0.284	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.054	-0.033	31.955	0.272	0.272	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.899	0.965	33.389	8.856	8.856	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.018	-0.021	34.812	0.335	0.335	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.020	-0.008	37.949	-0.109	-0.109	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.008	0.011	38.458	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.037	-0.015	34.571	-0.132	-0.132	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.031	0.040	33.653	-0.312	-0.312	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.040	0.010	30.952	0.083	0.083	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.019	0.002	33.044	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.043	-0.014	32.652	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.035	-0.008	33.640	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.071	0.035	36.955	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.958	0.979	39.225	7.146	7.146	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.828	0.926	35.356	8.899	8.899	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.061	0.030	38.870	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.008	0.001	35.929	-0.188	-0.188	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.023	-0.018	31.494	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.026	-0.034	31.024	-0.131	-0.131	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.009	0.008	23.108	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.011	-0.019	26.975	-0.421	-0.421	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.010	-0.007	27.586	-0.234	-0.234	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.061	0.032	26.559	-0.171	-0.171	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.015	-0.014	19.301	-0.629	-0.629	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.020	-0.015	23.174	-0.488	-0.488	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.005	0.006	24.555	-0.261	-0.261	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.884	0.970	17.973	16.030	16.030	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.048	-0.027	19.478	-0.570	-0.570	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.002	-0.027	20.036	-0.200	-0.200	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.017	-0.010	21.508	0.183	0.183	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.026	0.003	13.919	-0.120	-0.120	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.001	-0.006	17.279	-0.454	-0.454	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.000	-0.003	19.228	0.341	0.341	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.004	0.011	16.800	1.003	1.003	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.065	-0.018	14.542	-0.190	-0.190	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.040	-0.036	18.625	0.497	0.497	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.021	0.010	22.452	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.040	-0.010	23.158	0.361	0.361	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.831	-0.916	26.243	-9.179	-9.179	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.077	0.025	29.468	-0.196	-0.196	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.032	-0.020	30.324	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.088	-0.038	29.767	0.172	0.172	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.004	0.009	25.436	0.108	0.108	0.000	0.000	0.000	0.000
108	A	108	CYS	0	0.010	-0.008	27.330	0.291	0.291	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.001	0.006	31.794	0.263	0.263	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.007	-0.012	30.298	0.158	0.158	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.004	-0.001	28.919	0.075	0.075	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.922	0.967	31.437	8.495	8.495	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.029	0.006	33.341	0.122	0.122	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.026	-0.016	29.402	0.118	0.118	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.039	-0.018	32.730	0.100	0.100	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.045	-0.026	35.322	0.156	0.156	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.928	-0.955	37.925	-7.447	-7.447	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.805	0.892	34.905	8.316	8.316	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.036	0.016	34.048	-0.055	-0.055	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.891	0.968	36.628	8.749	8.749	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.029	-0.003	38.760	-0.126	-0.126	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.862	-0.934	38.393	-8.334	-8.334	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.009	0.011	35.816	-0.115	-0.115	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.059	-0.020	33.941	-0.335	-0.335	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.025	0.006	30.699	0.151	0.151	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.040	-0.031	33.214	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.765	-0.838	32.275	-9.750	-9.750	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.796	-0.873	34.695	-7.995	-7.995	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.059	-0.034	36.169	0.222	0.222	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.005	0.006	33.143	-0.255	-0.255	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.003	0.021	28.452	0.235	0.235	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.031	-0.020	31.861	0.107	0.107	0.000	0.000	0.000	0.000
133	A	133	HIS	1	0.802	0.880	27.578	10.689	10.689	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.023	-0.003	27.708	-0.562	-0.562	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.859	-0.918	25.065	-11.601	-11.601	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.055	-0.020	23.124	-0.409	-0.409	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.021	0.015	22.723	-0.504	-0.504	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.035	0.028	21.297	-0.190	-0.190	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.002	-0.024	21.402	0.656	0.656	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.009	0.005	23.068	0.504	0.504	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.891	0.965	25.933	11.483	11.483	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.048	-0.013	27.097	0.726	0.726	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.049	0.006	28.738	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.004	0.009	30.243	0.420	0.420	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.693	-0.842	28.483	-11.415	-11.415	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.916	0.958	30.242	8.743	8.743	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.799	-0.898	30.811	-9.153	-9.153	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.019	0.028	29.214	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.029	0.012	26.251	-0.318	-0.318	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.019	-0.013	26.277	-0.467	-0.467	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.010	-0.005	28.200	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.028	0.016	24.598	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.044	-0.019	21.621	-0.332	-0.332	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.000	-0.009	24.323	-0.265	-0.265	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.008	0.012	26.349	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.014	-0.003	20.017	-0.173	-0.173	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.034	-0.035	22.875	-0.398	-0.398	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.049	-0.024	24.087	0.101	0.101	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.034	-0.033	23.875	0.490	0.490	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.771	-0.883	18.443	-16.758	-16.758	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.004	0.001	22.258	-0.069	-0.069	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.825	0.908	25.292	11.237	11.237	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.878	-0.942	23.767	-11.923	-11.923	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.055	-0.025	23.123	0.324	0.324	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.809	-0.904	29.597	-9.954	-9.954	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.915	-0.953	32.252	-8.254	-8.254	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.031	-0.014	32.219	0.046	0.046	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.090	-0.052	33.617	0.247	0.247	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.105	0.055	35.167	-0.272	-0.272	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.009	-0.002	37.402	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.003	0.010	29.605	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.053	0.020	32.360	-0.198	-0.198	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.016	0.026	33.427	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.035	-0.034	33.593	-0.112	-0.112	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.029	0.005	28.443	-0.090	-0.090	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.009	-0.017	31.134	-0.179	-0.179	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.881	0.939	33.278	8.117	8.117	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.010	0.007	30.596	0.065	0.065	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.010	-0.001	30.240	-0.196	-0.196	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.820	-0.909	31.182	-8.992	-8.992	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.026	-0.007	32.715	0.027	0.027	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.013	-0.003	27.268	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.861	-0.930	31.177	-9.920	-9.920	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.019	-0.007	32.064	0.053	0.053	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.039	-0.035	33.309	0.330	0.330	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.032	-0.035	23.590	0.029	0.029	0.000	0.000	0.000	0.000
187	A	188	MET	0	0.008	-0.006	29.744	-0.348	-0.348	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.014	-0.003	31.970	0.034	0.034	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.057	0.005	26.911	0.079	0.079	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.060	-0.049	29.458	-0.075	-0.075	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.761	0.895	24.267	11.926	11.926	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.035	-0.008	20.974	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.080	-0.070	20.033	-0.260	-0.260	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.052	-0.053	21.868	-0.428	-0.428	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.035	0.025	22.372	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.011	0.026	18.300	-0.096	-0.096	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.032	-0.001	20.281	-0.216	-0.216	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.035	-0.004	21.515	0.104	0.104	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.020	0.022	22.113	0.335	0.335	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.035	-0.033	17.650	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.014	0.005	20.611	0.211	0.211	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.018	0.007	23.753	0.404	0.404	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.018	-0.010	21.112	0.338	0.338	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.009	-0.010	19.948	0.620	0.620	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.028	0.016	23.202	0.490	0.490	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.018	0.022	25.416	0.405	0.405	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.744	0.822	26.718	10.252	10.252	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.015	0.014	22.182	0.341	0.341	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.922	0.967	25.694	10.385	10.385	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.036	0.015	28.075	0.199	0.199	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.017	0.006	28.759	-0.338	-0.338	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.042	0.019	27.981	-0.183	-0.183	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.021	0.016	22.230	-0.350	-0.350	0.000	0.000	0.000	0.000
214	A	215	ASN	0	0.032	0.012	24.392	-0.574	-0.574	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.828	0.945	25.750	10.633	10.633	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.003	0.010	17.683	-0.209	-0.209	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.031	0.012	19.427	-0.464	-0.464	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.073	-0.067	21.543	-0.227	-0.227	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.052	-0.032	22.387	0.299	0.299	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.011	0.015	17.827	-0.336	-0.336	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.889	0.956	19.409	14.698	14.698	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.830	-0.931	17.891	-16.199	-16.199	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.934	0.970	17.365	14.283	14.283	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.016	0.020	12.662	-0.108	-0.108	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.766	0.857	12.971	15.924	15.924	0.000	0.000	0.000	0.000
226	A	227	TRP	0	0.022	0.003	14.776	0.697	0.697	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.881	-0.944	18.053	-15.804	-15.804	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.748	-0.870	19.750	-12.447	-12.447	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.010	0.005	22.601	-0.424	-0.424	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.009	-0.006	23.547	0.580	0.580	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.896	0.953	21.784	12.014	12.014	0.000	0.000	0.000	0.000
232	A	233	GLN	0	0.095	0.038	17.043	-0.792	-0.792	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.016	0.014	16.079	-0.751	-0.751	0.000	0.000	0.000	0.000
234	A	235	TYR	0	0.015	-0.001	16.813	-0.299	-0.299	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.063	0.042	17.344	0.206	0.206	0.000	0.000	0.000	0.000
236	A	237	VAL	0	0.021	0.030	11.285	-0.661	-0.661	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.808	-0.875	13.311	-16.893	-16.893	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.006	0.010	15.679	-0.259	-0.259	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.025	-0.001	11.768	0.279	0.279	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.027	-0.017	11.622	-2.058	-2.058	0.000	0.000	0.000	0.000
241	A	242	TYR	0	0.017	-0.009	12.659	-0.163	-0.163	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.015	0.007	15.293	0.389	0.389	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.002	0.004	8.311	0.196	0.196	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.012	0.005	12.710	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.006	-0.004	14.542	0.843	0.843	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.029	-0.008	13.847	0.739	0.739	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.002	0.017	10.478	0.409	0.409	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.018	0.002	14.817	0.554	0.554	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.070	-0.054	18.323	0.974	0.974	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.871	0.953	16.842	16.844	16.844	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.890	-0.936	17.465	-16.477	-16.477	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.057	-0.004	13.005	-1.114	-1.114	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.900	-0.944	13.673	-18.392	-18.392	0.000	0.000	0.000	0.000
254	A	255	PHE	0	-0.039	-0.026	15.427	-0.218	-0.218	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.003	0.011	9.368	-1.150	-1.150	0.000	0.000	0.000	0.000
256	A	257	PRO	0	0.019	0.010	8.885	-2.536	-2.536	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.063	-0.040	9.400	-2.197	-2.197	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.036	0.023	10.560	-1.056	-1.056	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.914	0.981	5.867	22.403	22.403	0.000	0.000	0.000	0.000
261	A	262	TRP	0	0.062	0.029	7.417	-1.685	-1.685	0.000	0.000	0.000	0.000
262	A	263	LEU	0	0.018	0.003	6.912	0.783	0.783	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.051	-0.028	8.628	4.784	4.784	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.826	0.918	8.182	30.630	30.630	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.015	0.005	9.169	2.440	2.440	0.000	0.000	0.000	0.000
268	A	269	TYR	0	0.042	0.005	7.125	-0.557	-0.557	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.062	0.033	10.458	0.619	0.619	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.034	0.026	12.935	0.587	0.587	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.038	0.010	16.615	-0.151	-0.151	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.019	-0.011	19.862	0.121	0.121	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.011	-0.017	21.557	-0.270	-0.270	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.041	-0.012	17.028	-0.306	-0.306	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.007	0.013	16.993	-1.072	-1.072	0.000	0.000	0.000	0.000
276	A	277	GLN	0	0.028	0.012	17.185	-1.126	-1.126	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.008	0.011	14.902	-0.820	-0.820	0.000	0.000	0.000	0.000
278	A	279	THR	0	0.010	-0.009	12.738	-1.965	-1.965	0.000	0.000	0.000	0.000
279	A	280	PHE	0	0.043	0.010	12.187	-1.691	-1.691	0.000	0.000	0.000	0.000
280	A	281	MET	0	0.012	0.011	12.874	-0.769	-0.769	0.000	0.000	0.000	0.000
281	A	282	VAL	0	0.012	0.013	8.053	-1.064	-1.064	0.000	0.000	0.000	0.000
282	A	283	PHE	0	-0.009	-0.012	6.401	-3.188	-3.188	0.000	0.000	0.000	0.000
283	A	284	GLN	0	-0.007	-0.011	8.862	-0.701	-0.701	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.008	-0.003	9.914	-0.634	-0.634	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.011	0.007	5.569	-4.516	-4.516	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.064	-0.044	7.443	0.086	0.086	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.841	0.934	6.171	24.260	24.260	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.853	-0.921	9.312	-20.467	-20.467	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.083	-0.050	9.188	1.773	1.773	0.000	0.000	0.000	0.000
293	A	294	PRO	-1	-0.969	-0.960	9.762	-27.396	-27.396	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)