FMO DATABASE

FMODB ID: 5252Z

Calculation Name: 4J1Y-A-Xray372

Preferred Name: Complement C1s

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4J1Y

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	378
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5577293.14916
FMO2-HF: Nuclear repulsion	5425311.119122
FMO2-HF: Total energy	-151982.030037
FMO2-MP2: Total energy	-152413.077771

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:292:MET)

Summations of interaction energy for fragment #1(A:292: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.
-4.718	1.754	1.412	-2.859	-5.027	-0.014

Interaction energy analysis for fragmet #1(A:292:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.007

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	294	CYS	0	0.003	0.050	3.907	-0.008	1.379	-0.009	-0.547	-0.831	0.001
4	A	295	PRO	0	-0.023	0.000	5.536	0.544	0.544	0.000	0.000	0.000	0.000
5	A	296	LYS	1	0.860	0.934	8.528	-0.086	-0.086	0.000	0.000	0.000	0.000
6	A	297	GLU	-1	-0.892	-0.929	11.964	-0.157	-0.157	0.000	0.000	0.000	0.000
7	A	298	ASP	-1	-0.814	-0.899	14.183	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	299	THR	0	0.021	-0.012	17.826	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	300	PRO	0	0.032	0.030	19.516	0.006	0.006	0.000	0.000	0.000	0.000
10	A	301	ASN	0	-0.008	-0.012	22.643	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	302	SER	0	-0.045	-0.018	21.053	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	303	VAL	0	0.017	0.018	21.922	0.019	0.019	0.000	0.000	0.000	0.000
13	A	304	TRP	0	0.014	-0.003	12.482	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	305	GLU	-1	-0.846	-0.872	19.018	-0.081	-0.081	0.000	0.000	0.000	0.000
15	A	306	PRO	0	0.009	0.000	14.939	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	307	ALA	0	0.086	0.047	16.034	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	308	LYS	1	0.774	0.868	10.044	0.168	0.168	0.000	0.000	0.000	0.000
18	A	309	ALA	0	0.031	0.019	14.121	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	310	LYS	1	0.770	0.865	6.486	-0.715	-0.715	0.000	0.000	0.000	0.000
20	A	311	TYR	0	0.015	-0.005	8.283	0.028	0.028	0.000	0.000	0.000	0.000
21	A	312	VAL	0	-0.032	-0.024	2.758	-0.827	-0.274	0.138	-0.143	-0.548	-0.001
22	A	313	PHE	0	-0.002	-0.016	3.246	-0.249	0.695	0.057	-0.244	-0.758	0.000
23	A	314	ARG	1	0.928	0.956	5.075	1.322	1.460	-0.001	-0.008	-0.128	0.000
24	A	315	ASP	-1	-0.763	-0.851	8.123	-0.173	-0.173	0.000	0.000	0.000	0.000
25	A	316	VAL	0	-0.015	-0.014	10.095	-0.155	-0.155	0.000	0.000	0.000	0.000
26	A	317	VAL	0	-0.031	-0.011	13.084	0.063	0.063	0.000	0.000	0.000	0.000
27	A	318	GLN	0	0.011	0.010	15.637	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	319	ILE	0	-0.062	-0.028	15.641	0.009	0.009	0.000	0.000	0.000	0.000
29	A	320	THR	0	0.015	-0.021	20.078	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	321	CYS	0	-0.056	-0.001	21.001	0.002	0.002	0.000	0.000	0.000	0.000
31	A	322	LEU	0	-0.046	-0.022	25.322	0.007	0.007	0.000	0.000	0.000	0.000
32	A	323	ASP	-1	-0.865	-0.949	28.159	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	324	GLY	0	0.089	0.042	31.793	0.005	0.005	0.000	0.000	0.000	0.000
34	A	325	PHE	0	-0.101	-0.042	27.247	0.000	0.000	0.000	0.000	0.000	0.000
35	A	326	GLU	-1	-0.849	-0.942	27.305	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	327	VAL	0	-0.049	-0.034	21.991	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	328	VAL	0	0.016	0.020	25.263	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	329	GLU	-1	-0.898	-0.960	23.515	-0.225	-0.225	0.000	0.000	0.000	0.000
39	A	330	GLY	0	-0.024	-0.009	26.986	0.006	0.006	0.000	0.000	0.000	0.000
40	A	331	ARG	1	0.843	0.914	29.496	0.135	0.135	0.000	0.000	0.000	0.000
41	A	332	VAL	0	-0.015	-0.004	28.164	0.008	0.008	0.000	0.000	0.000	0.000
42	A	333	GLY	0	0.145	0.087	29.220	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	334	ALA	0	-0.076	-0.044	25.141	0.004	0.004	0.000	0.000	0.000	0.000
44	A	335	THR	0	0.071	0.035	25.865	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	336	SER	0	-0.014	-0.001	23.941	0.003	0.003	0.000	0.000	0.000	0.000
46	A	337	PHE	0	-0.003	-0.001	17.602	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	338	TYR	0	0.021	0.008	17.544	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	339	SER	0	0.009	0.010	13.461	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	340	THR	0	0.019	0.001	11.059	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	342	GLN	0	0.024	-0.005	6.388	0.097	0.097	0.000	0.000	0.000	0.000
51	A	343	SER	0	0.018	-0.001	3.183	-1.419	-1.137	0.034	-0.117	-0.200	0.000
52	A	344	ASN	0	-0.006	-0.008	2.761	-4.074	-1.797	0.729	-1.385	-1.620	-0.013
53	A	345	GLY	0	0.019	0.012	2.668	-1.309	-0.241	0.381	-0.734	-0.716	-0.001
54	A	346	LYS	1	0.927	0.954	3.016	2.728	2.551	0.083	0.319	-0.226	0.000
55	A	347	TRP	0	0.044	0.015	6.880	-0.362	-0.362	0.000	0.000	0.000	0.000
56	A	348	SER	0	-0.006	0.002	9.819	0.078	0.078	0.000	0.000	0.000	0.000
57	A	349	ASN	0	-0.027	-0.010	12.164	0.035	0.035	0.000	0.000	0.000	0.000
58	A	350	SER	0	-0.029	-0.028	11.775	0.083	0.083	0.000	0.000	0.000	0.000
59	A	351	LYS	1	0.900	0.934	13.856	0.426	0.426	0.000	0.000	0.000	0.000
60	A	352	LEU	0	0.030	0.043	16.885	0.031	0.031	0.000	0.000	0.000	0.000
61	A	353	LYS	1	0.812	0.883	17.684	0.123	0.123	0.000	0.000	0.000	0.000
62	A	355	GLN	0	-0.016	0.006	24.109	0.017	0.017	0.000	0.000	0.000	0.000
63	A	356	PRO	0	0.026	-0.007	27.093	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	357	VAL	0	-0.009	0.013	30.644	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	358	ASP	-1	-0.817	-0.904	32.862	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	359	CYS	0	-0.051	0.036	35.919	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	360	GLY	0	0.004	0.012	39.190	0.001	0.001	0.000	0.000	0.000	0.000
68	A	361	ILE	0	-0.042	-0.043	40.871	0.003	0.003	0.000	0.000	0.000	0.000
69	A	362	PRO	0	0.011	0.015	44.343	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	363	GLU	-1	-0.922	-0.944	46.819	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	364	SER	0	-0.003	0.003	49.533	0.002	0.002	0.000	0.000	0.000	0.000
72	A	365	ILE	0	0.011	0.004	53.155	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	366	GLU	-1	-0.906	-0.968	55.934	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	367	ASN	0	-0.038	-0.014	59.657	0.001	0.001	0.000	0.000	0.000	0.000
75	A	368	GLY	0	0.025	0.003	58.724	0.002	0.002	0.000	0.000	0.000	0.000
76	A	369	LYS	1	0.808	0.910	56.086	0.017	0.017	0.000	0.000	0.000	0.000
77	A	370	VAL	0	0.024	0.006	49.909	0.001	0.001	0.000	0.000	0.000	0.000
78	A	371	GLU	-1	-0.909	-0.938	50.034	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	372	ASP	-1	-0.937	-0.968	48.633	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	373	PRO	0	-0.031	-0.008	43.683	0.001	0.001	0.000	0.000	0.000	0.000
81	A	374	GLU	-1	-0.972	-0.987	41.992	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	375	SER	0	-0.072	-0.058	38.220	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	376	THR	0	-0.031	-0.046	38.729	0.003	0.003	0.000	0.000	0.000	0.000
84	A	377	LEU	0	-0.007	0.014	33.145	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	378	PHE	0	0.016	0.016	32.893	0.006	0.006	0.000	0.000	0.000	0.000
86	A	379	GLY	0	-0.052	-0.018	35.903	0.002	0.002	0.000	0.000	0.000	0.000
87	A	380	SER	0	-0.038	-0.016	38.296	0.004	0.004	0.000	0.000	0.000	0.000
88	A	381	VAL	0	-0.006	-0.011	40.496	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	382	ILE	0	-0.007	0.013	44.284	0.000	0.000	0.000	0.000	0.000	0.000
90	A	383	ARG	1	0.826	0.877	47.102	0.018	0.018	0.000	0.000	0.000	0.000
91	A	384	TYR	0	-0.012	-0.010	49.250	0.000	0.000	0.000	0.000	0.000	0.000
92	A	385	THR	0	-0.030	-0.016	53.627	0.002	0.002	0.000	0.000	0.000	0.000
93	A	386	CYS	0	0.010	0.032	57.360	0.000	0.000	0.000	0.000	0.000	0.000
94	A	387	GLU	-1	-0.816	-0.882	60.615	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	388	GLU	-1	-0.880	-0.935	61.305	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	389	PRO	0	-0.082	-0.053	65.215	0.000	0.000	0.000	0.000	0.000	0.000
97	A	390	TYR	0	0.000	-0.016	67.729	0.001	0.001	0.000	0.000	0.000	0.000
98	A	391	TYR	0	0.021	0.014	64.375	0.000	0.000	0.000	0.000	0.000	0.000
99	A	392	TYR	0	-0.018	-0.007	63.606	0.001	0.001	0.000	0.000	0.000	0.000
100	A	393	MET	0	0.043	0.022	55.755	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	394	GLU	-1	-0.934	-0.955	61.037	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	395	ASN	0	-0.070	-0.059	59.750	0.000	0.000	0.000	0.000	0.000	0.000
103	A	396	GLY	0	0.033	0.021	57.354	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	397	GLY	0	0.051	0.034	54.070	0.001	0.001	0.000	0.000	0.000	0.000
105	A	398	GLY	0	-0.042	-0.026	53.269	0.000	0.000	0.000	0.000	0.000	0.000
106	A	399	GLY	0	0.007	-0.002	53.718	0.000	0.000	0.000	0.000	0.000	0.000
107	A	400	GLU	-1	-0.834	-0.901	48.832	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	401	TYR	0	-0.080	-0.057	46.675	0.001	0.001	0.000	0.000	0.000	0.000
109	A	402	HIS	0	0.010	-0.002	41.983	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	404	ALA	0	0.055	0.024	38.611	0.000	0.000	0.000	0.000	0.000	0.000
111	A	405	GLY	0	0.041	0.000	35.213	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	406	ASN	0	-0.044	-0.024	34.436	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	407	GLY	0	0.021	0.021	36.605	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	408	SER	0	-0.040	-0.039	37.268	0.001	0.001	0.000	0.000	0.000	0.000
115	A	409	TRP	0	0.021	0.000	41.104	0.003	0.003	0.000	0.000	0.000	0.000
116	A	410	VAL	0	-0.033	-0.020	43.190	0.000	0.000	0.000	0.000	0.000	0.000
117	A	411	ASN	0	0.013	-0.017	45.573	0.002	0.002	0.000	0.000	0.000	0.000
118	A	412	GLU	-1	-1.005	-0.997	48.000	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	413	VAL	0	-0.046	-0.024	48.967	0.001	0.001	0.000	0.000	0.000	0.000
120	A	414	LEU	0	-0.015	-0.009	51.737	0.000	0.000	0.000	0.000	0.000	0.000
121	A	415	GLY	0	0.015	0.023	47.671	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	416	PRO	0	-0.004	-0.016	45.695	0.000	0.000	0.000	0.000	0.000	0.000
123	A	417	GLU	-1	-0.933	-0.943	47.523	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	418	LEU	0	0.030	0.035	49.274	0.002	0.002	0.000	0.000	0.000	0.000
125	A	419	PRO	0	-0.005	-0.009	52.521	0.001	0.001	0.000	0.000	0.000	0.000
126	A	420	LYS	1	0.870	0.927	55.719	0.020	0.020	0.000	0.000	0.000	0.000
127	A	422	VAL	0	0.001	-0.011	61.666	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	423	PRO	0	-0.014	-0.013	65.392	0.001	0.001	0.000	0.000	0.000	0.000
129	A	424	VAL	0	-0.003	0.014	68.156	0.000	0.000	0.000	0.000	0.000	0.000
130	A	425	CYS	0	-0.075	-0.025	70.456	0.000	0.000	0.000	0.000	0.000	0.000
131	A	426	GLY	0	0.035	-0.002	73.981	0.000	0.000	0.000	0.000	0.000	0.000
132	A	427	VAL	0	0.040	0.022	73.551	0.001	0.001	0.000	0.000	0.000	0.000
133	A	428	PRO	0	-0.048	-0.009	75.609	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	429	ARG	1	0.887	0.946	73.100	0.011	0.011	0.000	0.000	0.000	0.000
135	A	430	GLU	-1	-0.792	-0.877	77.002	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	431	PRO	0	0.029	0.036	80.366	0.000	0.000	0.000	0.000	0.000	0.000
137	A	432	PHE	0	0.050	-0.001	82.707	0.000	0.000	0.000	0.000	0.000	0.000
138	A	433	GLU	-1	-0.769	-0.871	84.938	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	434	GLU	-1	-0.801	-0.890	87.626	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	435	LYS	1	0.776	0.897	86.074	0.007	0.007	0.000	0.000	0.000	0.000
141	A	436	ALA	0	-0.015	0.002	91.720	0.000	0.000	0.000	0.000	0.000	0.000
142	A	437	ARG	1	0.866	0.890	94.121	0.005	0.005	0.000	0.000	0.000	0.000
143	A	438	ALA	0	-0.030	-0.006	97.015	0.000	0.000	0.000	0.000	0.000	0.000
144	A	439	ILE	0	-0.008	-0.004	97.259	0.000	0.000	0.000	0.000	0.000	0.000
145	A	440	GLY	0	0.008	0.021	100.546	0.000	0.000	0.000	0.000	0.000	0.000
146	A	441	GLY	0	-0.023	-0.014	96.217	0.000	0.000	0.000	0.000	0.000	0.000
147	A	442	SER	0	-0.035	-0.026	93.262	0.000	0.000	0.000	0.000	0.000	0.000
148	A	443	ASP	-1	-0.847	-0.916	91.413	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	444	ALA	0	0.024	0.018	87.378	0.000	0.000	0.000	0.000	0.000	0.000
150	A	445	ASP	-1	-0.801	-0.908	82.675	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	446	ILE	0	0.031	0.016	80.369	0.000	0.000	0.000	0.000	0.000	0.000
152	A	447	LYS	1	0.814	0.896	78.325	0.010	0.010	0.000	0.000	0.000	0.000
153	A	448	ASN	0	-0.064	-0.049	80.077	0.000	0.000	0.000	0.000	0.000	0.000
154	A	449	PHE	0	-0.013	-0.017	82.334	0.000	0.000	0.000	0.000	0.000	0.000
155	A	450	PRO	0	0.016	0.022	77.221	0.000	0.000	0.000	0.000	0.000	0.000
156	A	451	TRP	0	0.070	0.045	78.357	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	452	GLN	0	-0.057	-0.034	79.768	0.000	0.000	0.000	0.000	0.000	0.000
158	A	453	VAL	0	-0.002	-0.001	80.098	0.000	0.000	0.000	0.000	0.000	0.000
159	A	454	PHE	0	-0.009	-0.005	82.773	0.000	0.000	0.000	0.000	0.000	0.000
160	A	455	PHE	0	0.017	-0.003	83.964	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	456	ASP	-1	-0.838	-0.923	87.031	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	457	ASN	0	-0.071	-0.004	88.866	0.000	0.000	0.000	0.000	0.000	0.000
163	A	458	PRO	0	0.036	0.011	91.220	0.000	0.000	0.000	0.000	0.000	0.000
164	A	459	TRP	0	-0.015	-0.030	91.362	0.000	0.000	0.000	0.000	0.000	0.000
165	A	460	ALA	0	-0.030	-0.014	90.275	0.000	0.000	0.000	0.000	0.000	0.000
166	A	461	GLY	0	0.021	0.016	87.391	0.000	0.000	0.000	0.000	0.000	0.000
167	A	462	GLY	0	0.019	0.016	84.651	0.000	0.000	0.000	0.000	0.000	0.000
168	A	463	ALA	0	-0.043	-0.013	81.952	0.000	0.000	0.000	0.000	0.000	0.000
169	A	464	LEU	0	0.010	0.010	74.728	0.000	0.000	0.000	0.000	0.000	0.000
170	A	465	ILE	0	-0.006	-0.012	76.541	0.001	0.001	0.000	0.000	0.000	0.000
171	A	466	ASN	0	0.028	0.005	71.108	0.000	0.000	0.000	0.000	0.000	0.000
172	A	467	GLU	-1	-0.794	-0.897	66.377	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	468	TYR	0	0.019	0.016	67.159	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	469	TRP	0	-0.001	0.011	72.489	0.000	0.000	0.000	0.000	0.000	0.000
175	A	470	VAL	0	0.019	0.005	76.001	0.000	0.000	0.000	0.000	0.000	0.000
176	A	471	LEU	0	-0.015	0.003	79.446	0.000	0.000	0.000	0.000	0.000	0.000
177	A	472	THR	0	0.010	-0.012	82.355	0.000	0.000	0.000	0.000	0.000	0.000
178	A	473	ALA	0	0.041	0.034	86.090	0.000	0.000	0.000	0.000	0.000	0.000
179	A	474	ALA	0	-0.005	-0.001	89.365	0.000	0.000	0.000	0.000	0.000	0.000
180	A	475	HIS	0	-0.064	-0.062	90.286	0.000	0.000	0.000	0.000	0.000	0.000
181	A	476	VAL	0	-0.043	-0.012	89.024	0.000	0.000	0.000	0.000	0.000	0.000
182	A	477	VAL	0	0.032	0.013	86.171	0.000	0.000	0.000	0.000	0.000	0.000
183	A	478	GLU	-1	-0.758	-0.852	89.324	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	479	GLY	0	0.012	0.020	91.718	0.000	0.000	0.000	0.000	0.000	0.000
185	A	480	ASN	0	-0.019	-0.029	88.894	0.000	0.000	0.000	0.000	0.000	0.000
186	A	481	ARG	1	0.877	0.916	86.167	0.013	0.013	0.000	0.000	0.000	0.000
187	A	482	GLU	-1	-0.882	-0.938	80.794	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	483	PRO	0	-0.034	0.005	83.309	0.000	0.000	0.000	0.000	0.000	0.000
189	A	484	THR	0	-0.027	-0.041	83.531	0.000	0.000	0.000	0.000	0.000	0.000
190	A	485	MET	0	-0.010	0.006	80.191	0.001	0.001	0.000	0.000	0.000	0.000
191	A	486	TYR	0	-0.013	-0.007	80.891	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	487	VAL	0	0.049	0.025	76.797	0.000	0.000	0.000	0.000	0.000	0.000
193	A	488	GLY	0	0.029	0.014	78.151	0.000	0.000	0.000	0.000	0.000	0.000
194	A	489	SER	0	-0.032	-0.023	78.910	0.000	0.000	0.000	0.000	0.000	0.000
195	A	490	THR	0	0.000	-0.014	82.225	0.000	0.000	0.000	0.000	0.000	0.000
196	A	491	SER	0	-0.056	-0.012	85.188	0.000	0.000	0.000	0.000	0.000	0.000
197	A	492	VAL	0	0.058	0.054	86.404	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	493	GLN	0	0.031	-0.012	88.741	0.000	0.000	0.000	0.000	0.000	0.000
199	A	494	THR	0	0.085	0.042	89.080	0.000	0.000	0.000	0.000	0.000	0.000
200	A	495	SER	0	0.007	0.013	89.112	0.000	0.000	0.000	0.000	0.000	0.000
201	A	496	ARG	1	0.845	0.892	86.526	0.013	0.013	0.000	0.000	0.000	0.000
202	A	497	LEU	0	0.037	0.045	84.791	0.000	0.000	0.000	0.000	0.000	0.000
203	A	498	ALA	0	-0.002	0.011	81.903	0.000	0.000	0.000	0.000	0.000	0.000
204	A	499	LYS	1	0.913	0.956	79.893	0.014	0.014	0.000	0.000	0.000	0.000
205	A	500	SER	0	-0.020	-0.005	79.908	0.000	0.000	0.000	0.000	0.000	0.000
206	A	501	LYS	1	0.947	0.966	73.259	0.019	0.019	0.000	0.000	0.000	0.000
207	A	502	MET	0	0.052	0.031	77.759	0.000	0.000	0.000	0.000	0.000	0.000
208	A	503	LEU	0	-0.040	-0.023	76.387	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	504	THR	0	0.001	-0.017	75.108	0.001	0.001	0.000	0.000	0.000	0.000
210	A	505	PRO	0	0.016	0.026	76.776	0.000	0.000	0.000	0.000	0.000	0.000
211	A	506	GLU	-1	-0.833	-0.908	73.199	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	507	HIS	0	-0.019	-0.016	77.427	0.000	0.000	0.000	0.000	0.000	0.000
213	A	508	VAL	0	-0.006	0.003	79.979	0.000	0.000	0.000	0.000	0.000	0.000
214	A	509	PHE	0	-0.011	-0.006	77.680	0.000	0.000	0.000	0.000	0.000	0.000
215	A	510	ILE	0	0.005	-0.004	83.209	0.000	0.000	0.000	0.000	0.000	0.000
216	A	511	HIS	0	0.057	0.042	86.002	0.000	0.000	0.000	0.000	0.000	0.000
217	A	512	PRO	0	-0.006	-0.015	85.980	0.000	0.000	0.000	0.000	0.000	0.000
218	A	513	GLY	0	-0.002	0.004	88.872	0.000	0.000	0.000	0.000	0.000	0.000
219	A	514	TRP	0	-0.074	-0.024	91.333	0.000	0.000	0.000	0.000	0.000	0.000
220	A	515	LYS	1	0.812	0.899	93.079	0.010	0.010	0.000	0.000	0.000	0.000
221	A	516	LEU	0	0.043	0.026	91.861	0.000	0.000	0.000	0.000	0.000	0.000
222	A	517	LEU	0	-0.037	-0.016	95.936	0.000	0.000	0.000	0.000	0.000	0.000
223	A	518	GLU	-1	-0.805	-0.901	98.933	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	519	VAL	0	-0.012	-0.003	101.385	0.000	0.000	0.000	0.000	0.000	0.000
225	A	520	PRO	0	-0.002	-0.002	98.223	0.000	0.000	0.000	0.000	0.000	0.000
226	A	521	GLU	-1	-0.885	-0.953	100.356	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	522	GLY	0	-0.029	-0.002	102.901	0.000	0.000	0.000	0.000	0.000	0.000
228	A	523	ARG	1	0.739	0.844	96.456	0.010	0.010	0.000	0.000	0.000	0.000
229	A	524	THR	0	0.023	0.016	102.015	0.000	0.000	0.000	0.000	0.000	0.000
230	A	525	ASN	0	-0.037	-0.035	99.057	0.000	0.000	0.000	0.000	0.000	0.000
231	A	526	PHE	0	0.066	0.025	96.214	0.000	0.000	0.000	0.000	0.000	0.000
232	A	527	ASP	-1	-0.775	-0.856	95.173	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	528	ASN	0	-0.012	-0.003	90.806	0.000	0.000	0.000	0.000	0.000	0.000
234	A	529	ASP	-1	-0.724	-0.820	91.024	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	530	ILE	0	-0.071	-0.029	85.063	0.000	0.000	0.000	0.000	0.000	0.000
236	A	531	ALA	0	-0.004	-0.006	85.532	0.000	0.000	0.000	0.000	0.000	0.000
237	A	532	LEU	0	-0.013	0.007	79.101	0.000	0.000	0.000	0.000	0.000	0.000
238	A	533	VAL	0	-0.012	-0.014	80.099	0.000	0.000	0.000	0.000	0.000	0.000
239	A	534	ARG	1	0.802	0.902	70.421	0.020	0.020	0.000	0.000	0.000	0.000
240	A	535	LEU	0	-0.014	-0.019	74.146	0.000	0.000	0.000	0.000	0.000	0.000
241	A	536	LYS	1	0.861	0.921	73.093	0.019	0.019	0.000	0.000	0.000	0.000
242	A	537	ASP	-1	-0.886	-0.926	70.326	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	538	PRO	0	-0.018	0.004	66.626	0.001	0.001	0.000	0.000	0.000	0.000
244	A	539	VAL	0	-0.060	-0.051	69.748	0.000	0.000	0.000	0.000	0.000	0.000
245	A	540	LYS	1	0.800	0.880	64.224	0.021	0.021	0.000	0.000	0.000	0.000
246	A	541	MET	0	-0.024	0.010	69.305	0.001	0.001	0.000	0.000	0.000	0.000
247	A	542	GLY	0	0.035	0.005	69.659	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	543	PRO	0	-0.028	-0.019	71.634	0.001	0.001	0.000	0.000	0.000	0.000
249	A	544	THR	0	-0.065	-0.033	74.291	0.001	0.001	0.000	0.000	0.000	0.000
250	A	545	VAL	0	0.028	0.016	74.079	0.000	0.000	0.000	0.000	0.000	0.000
251	A	546	SER	0	0.017	-0.015	73.720	0.000	0.000	0.000	0.000	0.000	0.000
252	A	547	PRO	0	0.026	0.021	72.777	0.000	0.000	0.000	0.000	0.000	0.000
253	A	548	ILE	0	-0.042	0.002	75.901	0.001	0.001	0.000	0.000	0.000	0.000
254	A	550	LEU	0	0.061	0.021	77.020	0.000	0.000	0.000	0.000	0.000	0.000
255	A	551	PRO	0	-0.030	-0.006	79.070	0.000	0.000	0.000	0.000	0.000	0.000
256	A	552	GLY	0	0.048	0.034	79.227	0.000	0.000	0.000	0.000	0.000	0.000
257	A	553	THR	0	0.033	-0.008	80.030	0.000	0.000	0.000	0.000	0.000	0.000
258	A	554	SER	0	-0.013	-0.024	80.630	0.000	0.000	0.000	0.000	0.000	0.000
259	A	555	SER	0	0.005	-0.006	82.521	0.000	0.000	0.000	0.000	0.000	0.000
260	A	556	ASP	-1	-0.806	-0.874	81.394	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	557	TYR	0	0.004	-0.004	78.738	0.000	0.000	0.000	0.000	0.000	0.000
262	A	558	ASN	0	-0.057	-0.023	84.836	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	559	LEU	0	0.005	0.002	88.346	0.000	0.000	0.000	0.000	0.000	0.000
264	A	560	MET	0	-0.051	-0.030	91.065	0.000	0.000	0.000	0.000	0.000	0.000
265	A	561	ASP	-1	-0.866	-0.960	94.337	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	562	GLY	0	-0.019	-0.013	96.523	0.000	0.000	0.000	0.000	0.000	0.000
267	A	563	ASP	-1	-0.841	-0.916	90.812	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	564	LEU	0	-0.030	-0.017	91.351	0.000	0.000	0.000	0.000	0.000	0.000
269	A	565	GLY	0	0.055	0.040	89.408	0.000	0.000	0.000	0.000	0.000	0.000
270	A	566	LEU	0	-0.069	-0.040	86.722	0.000	0.000	0.000	0.000	0.000	0.000
271	A	567	ILE	0	-0.027	-0.002	89.235	0.000	0.000	0.000	0.000	0.000	0.000
272	A	568	SER	0	0.025	0.007	86.685	0.000	0.000	0.000	0.000	0.000	0.000
273	A	569	GLY	0	0.045	0.027	89.798	0.000	0.000	0.000	0.000	0.000	0.000
274	A	570	TRP	0	-0.047	-0.045	85.229	0.000	0.000	0.000	0.000	0.000	0.000
275	A	571	GLY	0	-0.025	-0.008	92.323	0.000	0.000	0.000	0.000	0.000	0.000
276	A	572	ARG	1	0.866	0.917	95.586	0.009	0.009	0.000	0.000	0.000	0.000
277	A	573	THR	0	-0.023	-0.012	97.725	0.000	0.000	0.000	0.000	0.000	0.000
278	A	574	GLU	-1	-0.805	-0.880	95.274	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	575	LYS	1	0.793	0.889	95.812	0.010	0.010	0.000	0.000	0.000	0.000
280	A	576	ARG	1	0.984	0.988	95.164	0.011	0.011	0.000	0.000	0.000	0.000
281	A	577	ASP	-1	-0.836	-0.888	95.590	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	578	ARG	1	0.812	0.887	95.593	0.009	0.009	0.000	0.000	0.000	0.000
283	A	579	ALA	0	0.006	0.003	90.945	0.000	0.000	0.000	0.000	0.000	0.000
284	A	580	VAL	0	-0.012	-0.004	91.900	0.000	0.000	0.000	0.000	0.000	0.000
285	A	581	ARG	1	0.854	0.918	86.382	0.010	0.010	0.000	0.000	0.000	0.000
286	A	582	LEU	0	-0.019	0.012	85.666	0.000	0.000	0.000	0.000	0.000	0.000
287	A	583	LYS	1	0.803	0.885	89.576	0.009	0.009	0.000	0.000	0.000	0.000
288	A	584	ALA	0	0.039	0.010	89.675	0.000	0.000	0.000	0.000	0.000	0.000
289	A	585	ALA	0	-0.016	-0.012	91.811	0.000	0.000	0.000	0.000	0.000	0.000
290	A	586	ARG	1	0.776	0.878	87.518	0.006	0.006	0.000	0.000	0.000	0.000
291	A	587	LEU	0	-0.031	-0.020	93.702	0.000	0.000	0.000	0.000	0.000	0.000
292	A	588	PRO	0	-0.004	0.014	94.202	0.000	0.000	0.000	0.000	0.000	0.000
293	A	589	VAL	0	0.045	0.015	92.444	0.000	0.000	0.000	0.000	0.000	0.000
294	A	590	ALA	0	-0.010	-0.005	95.603	0.000	0.000	0.000	0.000	0.000	0.000
295	A	591	PRO	0	0.008	0.020	98.688	0.000	0.000	0.000	0.000	0.000	0.000
296	A	592	LEU	0	0.027	0.004	98.119	0.000	0.000	0.000	0.000	0.000	0.000
297	A	593	ARG	1	0.916	0.964	101.093	0.004	0.004	0.000	0.000	0.000	0.000
298	A	594	LYS	1	0.866	0.941	103.582	0.005	0.005	0.000	0.000	0.000	0.000
299	A	595	CYS	0	-0.034	0.000	94.846	0.000	0.000	0.000	0.000	0.000	0.000
300	A	596	LYS	1	0.873	0.941	103.743	0.006	0.006	0.000	0.000	0.000	0.000
301	A	597	GLU	-1	-0.887	-0.934	106.381	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	598	VAL	0	-0.012	-0.002	107.198	0.000	0.000	0.000	0.000	0.000	0.000
303	A	608	GLU	-1	-0.985	-0.993	110.943	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	609	ALA	0	0.021	-0.007	108.903	0.000	0.000	0.000	0.000	0.000	0.000
305	A	610	TYR	0	-0.055	-0.028	103.566	0.000	0.000	0.000	0.000	0.000	0.000
306	A	611	VAL	0	-0.012	0.009	100.902	0.000	0.000	0.000	0.000	0.000	0.000
307	A	612	PHE	0	0.000	-0.033	100.194	0.000	0.000	0.000	0.000	0.000	0.000
308	A	613	THR	0	-0.018	-0.049	95.999	0.000	0.000	0.000	0.000	0.000	0.000
309	A	614	PRO	0	0.035	-0.007	94.549	0.000	0.000	0.000	0.000	0.000	0.000
310	A	615	ASN	0	-0.021	-0.002	91.941	0.000	0.000	0.000	0.000	0.000	0.000
311	A	616	MET	0	-0.032	0.041	92.662	0.000	0.000	0.000	0.000	0.000	0.000
312	A	617	ILE	0	-0.001	0.009	90.375	0.000	0.000	0.000	0.000	0.000	0.000
313	A	619	ALA	0	0.018	0.004	95.477	0.000	0.000	0.000	0.000	0.000	0.000
314	A	620	GLY	0	0.018	0.007	97.618	0.000	0.000	0.000	0.000	0.000	0.000
315	A	621	GLY	0	0.041	-0.022	99.695	0.000	0.000	0.000	0.000	0.000	0.000
316	A	622	GLU	-1	-0.788	-0.877	101.692	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	623	LYS	1	0.970	0.973	104.605	0.005	0.005	0.000	0.000	0.000	0.000
318	A	624	GLY	0	0.003	0.013	104.240	0.000	0.000	0.000	0.000	0.000	0.000
319	A	625	MET	0	-0.035	0.014	98.891	0.000	0.000	0.000	0.000	0.000	0.000
320	A	626	ASP	-1	-0.746	-0.870	99.423	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	627	SER	0	0.008	-0.008	97.075	0.000	0.000	0.000	0.000	0.000	0.000
322	A	628	CYS	0	-0.037	-0.031	96.738	0.000	0.000	0.000	0.000	0.000	0.000
323	A	629	LYS	1	0.762	0.859	94.616	0.007	0.007	0.000	0.000	0.000	0.000
324	A	630	GLY	0	-0.003	0.011	92.182	0.000	0.000	0.000	0.000	0.000	0.000
325	A	631	ASP	-1	-0.753	-0.865	90.633	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	632	SER	0	0.004	-0.002	91.546	0.000	0.000	0.000	0.000	0.000	0.000
327	A	633	GLY	0	0.037	0.007	89.243	0.000	0.000	0.000	0.000	0.000	0.000
328	A	634	GLY	0	0.009	0.014	87.196	0.000	0.000	0.000	0.000	0.000	0.000
329	A	635	ALA	0	-0.011	-0.015	84.501	0.000	0.000	0.000	0.000	0.000	0.000
330	A	636	PHE	0	-0.031	-0.009	86.650	0.000	0.000	0.000	0.000	0.000	0.000
331	A	637	ALA	0	-0.017	-0.006	84.500	0.000	0.000	0.000	0.000	0.000	0.000
332	A	638	VAL	0	0.010	-0.008	85.033	0.000	0.000	0.000	0.000	0.000	0.000
333	A	639	GLN	0	-0.011	-0.013	82.913	0.000	0.000	0.000	0.000	0.000	0.000
334	A	640	ASP	-1	-0.769	-0.874	78.664	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	641	PRO	0	-0.021	-0.010	81.446	0.000	0.000	0.000	0.000	0.000	0.000
336	A	642	ASN	0	-0.083	-0.043	77.673	0.001	0.001	0.000	0.000	0.000	0.000
337	A	643	ASP	-1	-0.837	-0.898	75.239	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	644	LYS	1	0.960	0.970	78.260	0.004	0.004	0.000	0.000	0.000	0.000
339	A	645	THR	0	-0.095	-0.054	75.820	0.000	0.000	0.000	0.000	0.000	0.000
340	A	646	LYS	1	0.871	0.940	74.411	0.008	0.008	0.000	0.000	0.000	0.000
341	A	647	PHE	0	-0.039	-0.023	78.310	0.000	0.000	0.000	0.000	0.000	0.000
342	A	648	TYR	0	0.016	-0.005	79.597	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	649	ALA	0	0.039	0.009	81.586	0.000	0.000	0.000	0.000	0.000	0.000
344	A	650	ALA	0	0.007	0.005	83.897	0.000	0.000	0.000	0.000	0.000	0.000
345	A	651	GLY	0	-0.030	-0.025	86.565	0.000	0.000	0.000	0.000	0.000	0.000
346	A	652	LEU	0	-0.004	0.012	85.138	0.000	0.000	0.000	0.000	0.000	0.000
347	A	653	VAL	0	-0.082	-0.042	89.191	0.000	0.000	0.000	0.000	0.000	0.000
348	A	654	SER	0	0.044	-0.006	92.402	0.000	0.000	0.000	0.000	0.000	0.000
349	A	655	TRP	0	-0.051	-0.044	94.703	0.000	0.000	0.000	0.000	0.000	0.000
350	A	656	GLY	0	0.063	0.041	96.973	0.000	0.000	0.000	0.000	0.000	0.000
351	A	657	PRO	0	-0.015	-0.014	98.141	0.000	0.000	0.000	0.000	0.000	0.000
352	A	658	GLN	0	0.017	0.063	101.102	0.000	0.000	0.000	0.000	0.000	0.000
353	A	659	CYS	0	-0.069	-0.060	99.557	0.000	0.000	0.000	0.000	0.000	0.000
354	A	660	GLY	0	0.031	0.023	101.248	0.000	0.000	0.000	0.000	0.000	0.000
355	A	661	THR	0	-0.093	-0.044	103.085	0.000	0.000	0.000	0.000	0.000	0.000
356	A	662	TYR	0	0.012	0.019	101.401	0.000	0.000	0.000	0.000	0.000	0.000
357	A	663	GLY	0	0.033	0.025	98.088	0.000	0.000	0.000	0.000	0.000	0.000
358	A	664	LEU	0	0.013	0.004	97.107	0.000	0.000	0.000	0.000	0.000	0.000
359	A	665	TYR	0	0.015	0.004	91.877	0.000	0.000	0.000	0.000	0.000	0.000
360	A	666	THR	0	0.013	-0.005	89.892	0.000	0.000	0.000	0.000	0.000	0.000
361	A	667	ARG	1	0.863	0.928	89.224	0.007	0.007	0.000	0.000	0.000	0.000
362	A	668	VAL	0	0.035	0.017	83.286	0.000	0.000	0.000	0.000	0.000	0.000
363	A	669	LYS	1	0.796	0.882	84.263	0.007	0.007	0.000	0.000	0.000	0.000
364	A	670	ASN	0	-0.064	-0.040	84.696	0.000	0.000	0.000	0.000	0.000	0.000
365	A	671	TYR	0	-0.028	-0.032	84.811	0.000	0.000	0.000	0.000	0.000	0.000
366	A	672	VAL	0	0.024	0.025	79.032	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	673	ASP	-1	-0.865	-0.932	79.241	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	674	TRP	0	-0.011	-0.009	79.262	0.000	0.000	0.000	0.000	0.000	0.000
369	A	675	ILE	0	0.013	0.011	77.969	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	676	MET	0	0.033	0.009	75.027	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	677	LYS	1	0.787	0.891	74.909	0.014	0.014	0.000	0.000	0.000	0.000
372	A	678	THR	0	-0.015	-0.016	75.697	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	679	MET	0	-0.017	-0.017	73.489	0.000	0.000	0.000	0.000	0.000	0.000
374	A	680	GLN	0	-0.048	-0.026	70.600	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	681	GLU	-1	-0.825	-0.890	71.162	-0.016	-0.016	0.000	0.000	0.000	0.000
376	A	682	ASN	0	-0.078	-0.032	73.418	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	683	SER	0	0.034	0.023	68.403	0.000	0.000	0.000	0.000	0.000	0.000
378	A	684	THR	0	0.014	0.015	65.512	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:292:MET)