FMO DATABASE

FMODB ID: 49Y9N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5565266.372862
FMO2-HF: Nuclear repulsion	5413285.586477
FMO2-HF: Total energy	-151980.786385
FMO2-MP2: Total energy	-152411.789394

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.
-2.948	1.112	0.09	-1.756	-2.395	-0.001

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 : 0.009 / q_NPA : -0.009

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	-0.033	0.018	3.712	-1.270	0.520	-0.017	-0.904	-0.868	0.003
4	A	295	PRO	0	-0.072	-0.033	6.052	0.488	0.488	0.000	0.000	0.000	0.000
5	A	296	LYS	1	0.909	0.983	8.756	0.024	0.024	0.000	0.000	0.000	0.000
6	A	297	GLU	-1	-0.931	-0.959	12.294	-0.242	-0.242	0.000	0.000	0.000	0.000
7	A	298	ASP	-1	-0.846	-0.945	14.228	-0.113	-0.113	0.000	0.000	0.000	0.000
8	A	299	THR	0	0.004	-0.017	18.020	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	300	PRO	0	0.022	0.035	19.802	0.008	0.008	0.000	0.000	0.000	0.000
10	A	301	ASN	0	-0.006	-0.018	22.804	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	302	SER	0	-0.028	-0.004	20.895	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	303	VAL	0	0.020	0.015	22.019	0.017	0.017	0.000	0.000	0.000	0.000
13	A	304	TRP	0	0.011	-0.006	12.759	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	305	GLU	-1	-0.863	-0.896	19.452	-0.090	-0.090	0.000	0.000	0.000	0.000
15	A	306	PRO	0	0.010	0.004	15.287	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	307	ALA	0	0.096	0.048	16.502	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	308	LYS	1	0.786	0.874	10.575	0.202	0.202	0.000	0.000	0.000	0.000
18	A	309	ALA	0	0.030	0.019	13.854	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	310	LYS	1	0.864	0.926	6.638	-0.347	-0.347	0.000	0.000	0.000	0.000
20	A	311	TYR	0	0.013	0.006	8.830	0.073	0.073	0.000	0.000	0.000	0.000
21	A	312	VAL	0	-0.021	-0.029	3.378	-0.674	-0.400	0.011	-0.077	-0.209	0.000
22	A	313	PHE	0	0.029	-0.005	3.939	-0.002	0.417	0.002	-0.066	-0.356	0.000
23	A	314	ARG	1	0.924	0.950	5.574	1.262	1.262	0.000	0.000	0.000	0.000
24	A	315	ASP	-1	-0.783	-0.845	8.558	-0.183	-0.183	0.000	0.000	0.000	0.000
25	A	316	VAL	0	-0.025	-0.023	10.520	-0.140	-0.140	0.000	0.000	0.000	0.000
26	A	317	VAL	0	-0.019	-0.004	13.515	0.068	0.068	0.000	0.000	0.000	0.000
27	A	318	GLN	0	-0.025	-0.023	16.055	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	319	ILE	0	-0.064	-0.024	16.144	0.016	0.016	0.000	0.000	0.000	0.000
29	A	320	THR	0	0.037	0.008	20.427	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	321	CYS	0	-0.070	-0.007	21.593	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	322	LEU	0	-0.029	-0.017	25.668	0.008	0.008	0.000	0.000	0.000	0.000
32	A	323	ASP	-1	-0.850	-0.944	28.277	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	324	GLY	0	0.081	0.041	31.857	0.005	0.005	0.000	0.000	0.000	0.000
34	A	325	PHE	0	-0.120	-0.047	27.577	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	326	GLU	-1	-0.870	-0.951	27.874	-0.114	-0.114	0.000	0.000	0.000	0.000
36	A	327	VAL	0	-0.022	-0.025	22.766	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	328	VAL	0	-0.001	0.011	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	329	GLU	-1	-0.925	-0.962	23.902	-0.245	-0.245	0.000	0.000	0.000	0.000
39	A	330	GLY	0	-0.048	-0.025	27.436	0.004	0.004	0.000	0.000	0.000	0.000
40	A	331	ARG	1	0.911	0.933	30.315	0.135	0.135	0.000	0.000	0.000	0.000
41	A	332	VAL	0	-0.030	0.001	28.478	0.009	0.009	0.000	0.000	0.000	0.000
42	A	333	GLY	0	0.134	0.081	29.778	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	334	ALA	0	-0.089	-0.041	25.762	0.006	0.006	0.000	0.000	0.000	0.000
44	A	335	THR	0	0.099	0.036	26.976	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	336	SER	0	-0.006	-0.001	24.212	0.002	0.002	0.000	0.000	0.000	0.000
46	A	337	PHE	0	-0.006	-0.001	18.248	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	338	TYR	0	0.018	0.015	17.953	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	339	SER	0	0.021	0.017	13.996	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	340	THR	0	0.005	-0.010	11.889	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	342	GLN	0	0.017	-0.008	7.272	0.077	0.077	0.000	0.000	0.000	0.000
51	A	343	SER	0	0.013	-0.004	4.204	-0.950	-0.937	-0.001	-0.019	0.007	0.000
52	A	344	ASN	0	-0.007	-0.012	3.230	-2.491	-1.429	0.070	-0.500	-0.632	-0.004
53	A	345	GLY	0	0.023	0.012	3.219	-0.366	0.000	0.021	-0.162	-0.226	0.000
54	A	346	LYS	1	0.931	0.960	3.743	2.090	2.226	0.004	-0.028	-0.111	0.000
55	A	347	TRP	0	0.041	0.004	7.460	-0.353	-0.353	0.000	0.000	0.000	0.000
56	A	348	SER	0	-0.018	-0.009	10.260	0.063	0.063	0.000	0.000	0.000	0.000
57	A	349	ASN	0	-0.036	-0.013	12.862	0.049	0.049	0.000	0.000	0.000	0.000
58	A	350	SER	0	-0.001	0.005	12.197	0.078	0.078	0.000	0.000	0.000	0.000
59	A	351	LYS	1	0.907	0.931	14.296	0.446	0.446	0.000	0.000	0.000	0.000
60	A	352	LEU	0	0.037	0.052	17.394	0.027	0.027	0.000	0.000	0.000	0.000
61	A	353	LYS	1	0.861	0.918	18.212	0.172	0.172	0.000	0.000	0.000	0.000
62	A	355	GLN	0	-0.037	-0.012	24.428	0.015	0.015	0.000	0.000	0.000	0.000
63	A	356	PRO	0	0.024	-0.007	27.523	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	357	VAL	0	0.003	0.020	31.125	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	358	ASP	-1	-0.825	-0.905	33.416	-0.066	-0.066	0.000	0.000	0.000	0.000
66	A	359	CYS	0	-0.068	0.012	36.394	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	360	GLY	0	-0.005	0.015	39.663	0.001	0.001	0.000	0.000	0.000	0.000
68	A	361	ILE	0	-0.054	-0.047	41.231	0.003	0.003	0.000	0.000	0.000	0.000
69	A	362	PRO	0	0.017	0.015	44.636	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	363	GLU	-1	-0.930	-0.944	47.172	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	364	SER	0	0.021	0.019	49.959	0.001	0.001	0.000	0.000	0.000	0.000
72	A	365	ILE	0	-0.006	-0.012	53.433	0.000	0.000	0.000	0.000	0.000	0.000
73	A	366	GLU	-1	-0.911	-0.960	56.477	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	367	ASN	0	-0.047	-0.019	60.181	0.001	0.001	0.000	0.000	0.000	0.000
75	A	368	GLY	0	0.019	0.002	58.631	0.002	0.002	0.000	0.000	0.000	0.000
76	A	369	LYS	1	0.853	0.940	56.221	0.022	0.022	0.000	0.000	0.000	0.000
77	A	370	VAL	0	0.010	0.003	50.003	0.001	0.001	0.000	0.000	0.000	0.000
78	A	371	GLU	-1	-0.922	-0.942	50.588	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	372	ASP	-1	-0.942	-0.982	48.956	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	373	PRO	0	-0.021	-0.001	44.440	0.001	0.001	0.000	0.000	0.000	0.000
81	A	374	GLU	-1	-0.970	-0.987	42.031	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	375	SER	0	-0.074	-0.039	38.651	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	376	THR	0	0.001	-0.029	39.365	0.004	0.004	0.000	0.000	0.000	0.000
84	A	377	LEU	0	-0.023	-0.001	33.540	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	378	PHE	0	0.034	0.010	33.223	0.006	0.006	0.000	0.000	0.000	0.000
86	A	379	GLY	0	-0.058	-0.025	36.200	0.002	0.002	0.000	0.000	0.000	0.000
87	A	380	SER	0	-0.051	-0.025	38.523	0.005	0.005	0.000	0.000	0.000	0.000
88	A	381	VAL	0	0.023	-0.001	40.913	0.000	0.000	0.000	0.000	0.000	0.000
89	A	382	ILE	0	-0.012	0.013	44.645	0.000	0.000	0.000	0.000	0.000	0.000
90	A	383	ARG	1	0.849	0.903	47.437	0.026	0.026	0.000	0.000	0.000	0.000
91	A	384	TYR	0	-0.030	-0.036	49.651	0.000	0.000	0.000	0.000	0.000	0.000
92	A	385	THR	0	-0.002	-0.013	53.837	0.002	0.002	0.000	0.000	0.000	0.000
93	A	386	CYS	0	0.007	0.020	57.517	0.000	0.000	0.000	0.000	0.000	0.000
94	A	387	GLU	-1	-0.861	-0.922	60.742	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	388	GLU	-1	-0.949	-0.928	62.551	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	389	PRO	0	-0.069	-0.064	65.566	0.000	0.000	0.000	0.000	0.000	0.000
97	A	390	TYR	0	-0.002	-0.022	68.183	0.001	0.001	0.000	0.000	0.000	0.000
98	A	391	TYR	0	0.053	0.026	64.606	0.000	0.000	0.000	0.000	0.000	0.000
99	A	392	TYR	0	0.003	0.001	64.052	0.001	0.001	0.000	0.000	0.000	0.000
100	A	393	MET	0	0.020	0.002	56.272	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	394	GLU	-1	-0.945	-0.959	61.433	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	395	ASN	0	-0.061	-0.046	60.256	0.000	0.000	0.000	0.000	0.000	0.000
103	A	396	GLY	0	0.033	0.019	57.799	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	397	GLY	0	0.044	0.013	54.114	0.001	0.001	0.000	0.000	0.000	0.000
105	A	398	GLY	0	-0.046	-0.026	53.809	0.000	0.000	0.000	0.000	0.000	0.000
106	A	399	GLY	0	-0.004	-0.012	53.653	0.000	0.000	0.000	0.000	0.000	0.000
107	A	400	GLU	-1	-0.819	-0.885	49.245	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	401	TYR	0	-0.084	-0.068	46.765	0.001	0.001	0.000	0.000	0.000	0.000
109	A	402	HIS	0	0.013	0.003	42.476	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	404	ALA	0	0.058	0.033	38.917	0.000	0.000	0.000	0.000	0.000	0.000
111	A	405	GLY	0	0.050	0.004	35.350	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	406	ASN	0	-0.041	-0.021	34.836	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	407	GLY	0	0.037	0.022	36.935	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	408	SER	0	-0.039	-0.026	37.919	0.002	0.002	0.000	0.000	0.000	0.000
115	A	409	TRP	0	-0.006	-0.014	41.680	0.003	0.003	0.000	0.000	0.000	0.000
116	A	410	VAL	0	-0.021	-0.016	43.380	0.001	0.001	0.000	0.000	0.000	0.000
117	A	411	ASN	0	0.001	-0.021	45.773	0.002	0.002	0.000	0.000	0.000	0.000
118	A	412	GLU	-1	-1.009	-0.994	48.196	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	413	VAL	0	-0.026	-0.011	49.168	0.001	0.001	0.000	0.000	0.000	0.000
120	A	414	LEU	0	-0.019	-0.014	51.999	0.000	0.000	0.000	0.000	0.000	0.000
121	A	415	GLY	0	0.019	0.026	47.820	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	416	PRO	0	0.016	0.000	46.023	0.000	0.000	0.000	0.000	0.000	0.000
123	A	417	GLU	-1	-0.936	-0.943	47.971	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	418	LEU	0	0.029	0.038	49.819	0.002	0.002	0.000	0.000	0.000	0.000
125	A	419	PRO	0	0.010	-0.001	52.961	0.002	0.002	0.000	0.000	0.000	0.000
126	A	420	LYS	1	0.925	0.978	56.107	0.024	0.024	0.000	0.000	0.000	0.000
127	A	422	VAL	0	0.008	0.002	61.817	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	423	PRO	0	-0.016	-0.021	65.476	0.001	0.001	0.000	0.000	0.000	0.000
129	A	424	VAL	0	0.001	0.019	68.144	0.000	0.000	0.000	0.000	0.000	0.000
130	A	425	CYS	0	-0.061	-0.015	70.485	0.000	0.000	0.000	0.000	0.000	0.000
131	A	426	GLY	0	0.007	-0.025	74.074	0.000	0.000	0.000	0.000	0.000	0.000
132	A	427	VAL	0	0.037	0.017	74.109	0.001	0.001	0.000	0.000	0.000	0.000
133	A	428	PRO	0	-0.050	-0.009	75.791	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	429	ARG	1	0.935	0.967	73.456	0.014	0.014	0.000	0.000	0.000	0.000
135	A	430	GLU	-1	-0.795	-0.884	77.153	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	431	PRO	0	0.046	0.044	80.744	0.000	0.000	0.000	0.000	0.000	0.000
137	A	432	PHE	0	0.037	0.006	83.274	0.000	0.000	0.000	0.000	0.000	0.000
138	A	433	GLU	-1	-0.770	-0.882	85.337	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	434	GLU	-1	-0.815	-0.895	87.893	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	435	LYS	1	0.782	0.899	86.318	0.010	0.010	0.000	0.000	0.000	0.000
141	A	436	ALA	0	-0.006	0.008	91.988	0.000	0.000	0.000	0.000	0.000	0.000
142	A	437	ARG	1	0.870	0.894	94.335	0.006	0.006	0.000	0.000	0.000	0.000
143	A	438	ALA	0	-0.024	-0.006	97.228	0.000	0.000	0.000	0.000	0.000	0.000
144	A	439	ILE	0	-0.037	-0.018	97.374	0.000	0.000	0.000	0.000	0.000	0.000
145	A	440	GLY	0	0.051	0.039	99.922	0.000	0.000	0.000	0.000	0.000	0.000
146	A	441	GLY	0	-0.038	-0.016	96.207	0.000	0.000	0.000	0.000	0.000	0.000
147	A	442	SER	0	-0.039	-0.037	93.447	0.000	0.000	0.000	0.000	0.000	0.000
148	A	443	ASP	-1	-0.889	-0.934	91.765	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	444	ALA	0	0.012	0.017	87.832	0.000	0.000	0.000	0.000	0.000	0.000
150	A	445	ASP	-1	-0.830	-0.922	82.955	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	446	ILE	0	0.033	0.005	80.844	0.000	0.000	0.000	0.000	0.000	0.000
152	A	447	LYS	1	0.798	0.886	78.395	0.013	0.013	0.000	0.000	0.000	0.000
153	A	448	ASN	0	-0.084	-0.052	80.684	0.000	0.000	0.000	0.000	0.000	0.000
154	A	449	PHE	0	-0.025	-0.022	82.846	0.000	0.000	0.000	0.000	0.000	0.000
155	A	450	PRO	0	0.024	0.030	77.903	0.000	0.000	0.000	0.000	0.000	0.000
156	A	451	TRP	0	0.046	0.032	79.143	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	452	GLN	0	-0.067	-0.032	80.305	0.000	0.000	0.000	0.000	0.000	0.000
158	A	453	VAL	0	0.008	0.000	80.717	0.000	0.000	0.000	0.000	0.000	0.000
159	A	454	PHE	0	-0.008	0.000	83.364	0.000	0.000	0.000	0.000	0.000	0.000
160	A	455	PHE	0	0.010	-0.007	84.462	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	456	ASP	-1	-0.892	-0.967	87.570	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	457	ASN	0	-0.068	-0.003	89.615	0.001	0.001	0.000	0.000	0.000	0.000
163	A	458	PRO	0	0.028	0.001	92.025	0.000	0.000	0.000	0.000	0.000	0.000
164	A	459	TRP	0	-0.014	-0.032	91.827	0.000	0.000	0.000	0.000	0.000	0.000
165	A	460	ALA	0	-0.029	-0.011	90.713	0.000	0.000	0.000	0.000	0.000	0.000
166	A	461	GLY	0	0.028	0.016	87.754	0.000	0.000	0.000	0.000	0.000	0.000
167	A	462	GLY	0	0.028	0.015	85.109	0.000	0.000	0.000	0.000	0.000	0.000
168	A	463	ALA	0	-0.057	-0.022	82.552	0.000	0.000	0.000	0.000	0.000	0.000
169	A	464	LEU	0	-0.002	0.014	75.186	0.000	0.000	0.000	0.000	0.000	0.000
170	A	465	ILE	0	0.002	-0.016	77.135	0.000	0.000	0.000	0.000	0.000	0.000
171	A	466	ASN	0	0.022	0.005	71.524	0.000	0.000	0.000	0.000	0.000	0.000
172	A	467	GLU	-1	-0.864	-0.940	67.114	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	468	TYR	0	0.049	0.014	67.684	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	469	TRP	0	0.004	0.018	73.215	0.000	0.000	0.000	0.000	0.000	0.000
175	A	470	VAL	0	0.013	0.009	76.625	0.000	0.000	0.000	0.000	0.000	0.000
176	A	471	LEU	0	-0.029	-0.012	79.995	0.000	0.000	0.000	0.000	0.000	0.000
177	A	472	THR	0	0.020	-0.010	82.544	0.000	0.000	0.000	0.000	0.000	0.000
178	A	473	ALA	0	0.033	0.029	86.116	0.000	0.000	0.000	0.000	0.000	0.000
179	A	474	ALA	0	0.012	0.010	89.595	0.000	0.000	0.000	0.000	0.000	0.000
180	A	475	HIS	0	-0.074	-0.050	90.544	0.000	0.000	0.000	0.000	0.000	0.000
181	A	476	VAL	0	-0.043	-0.018	89.183	0.000	0.000	0.000	0.000	0.000	0.000
182	A	477	VAL	0	0.034	0.019	86.353	0.000	0.000	0.000	0.000	0.000	0.000
183	A	478	GLU	-1	-0.817	-0.894	89.650	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	479	GLY	0	0.024	0.018	92.083	0.000	0.000	0.000	0.000	0.000	0.000
185	A	480	ASN	0	-0.019	-0.018	89.070	0.000	0.000	0.000	0.000	0.000	0.000
186	A	481	ARG	1	0.919	0.956	86.370	0.015	0.015	0.000	0.000	0.000	0.000
187	A	482	GLU	-1	-0.958	-0.975	82.833	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	483	PRO	0	-0.037	0.002	83.827	0.000	0.000	0.000	0.000	0.000	0.000
189	A	484	THR	0	0.044	0.013	83.762	0.000	0.000	0.000	0.000	0.000	0.000
190	A	485	MET	0	-0.015	-0.003	80.544	0.001	0.001	0.000	0.000	0.000	0.000
191	A	486	TYR	0	-0.011	-0.020	81.341	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	487	VAL	0	0.035	0.015	77.236	0.001	0.001	0.000	0.000	0.000	0.000
193	A	488	GLY	0	0.058	0.027	78.762	0.000	0.000	0.000	0.000	0.000	0.000
194	A	489	SER	0	-0.051	-0.043	79.583	0.000	0.000	0.000	0.000	0.000	0.000
195	A	490	THR	0	-0.030	-0.030	82.761	0.000	0.000	0.000	0.000	0.000	0.000
196	A	491	SER	0	-0.028	-0.005	85.638	0.000	0.000	0.000	0.000	0.000	0.000
197	A	492	VAL	0	0.058	0.064	86.706	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	493	GLN	0	0.036	-0.013	88.885	0.000	0.000	0.000	0.000	0.000	0.000
199	A	494	THR	0	0.110	0.067	89.419	0.000	0.000	0.000	0.000	0.000	0.000
200	A	495	SER	0	-0.023	-0.005	89.897	0.000	0.000	0.000	0.000	0.000	0.000
201	A	496	ARG	1	0.853	0.896	86.915	0.014	0.014	0.000	0.000	0.000	0.000
202	A	497	LEU	0	0.046	0.042	85.402	0.000	0.000	0.000	0.000	0.000	0.000
203	A	498	ALA	0	-0.009	0.006	82.094	0.000	0.000	0.000	0.000	0.000	0.000
204	A	499	LYS	1	0.903	0.944	80.560	0.016	0.016	0.000	0.000	0.000	0.000
205	A	500	SER	0	-0.022	-0.019	80.524	0.000	0.000	0.000	0.000	0.000	0.000
206	A	501	LYS	1	0.956	1.005	73.608	0.022	0.022	0.000	0.000	0.000	0.000
207	A	502	MET	0	0.024	0.014	78.253	0.001	0.001	0.000	0.000	0.000	0.000
208	A	503	LEU	0	-0.015	-0.002	76.618	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	504	THR	0	0.039	0.015	75.624	0.001	0.001	0.000	0.000	0.000	0.000
210	A	505	PRO	0	-0.005	0.024	77.015	0.000	0.000	0.000	0.000	0.000	0.000
211	A	506	GLU	-1	-0.881	-0.948	73.428	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	507	HIS	0	-0.013	-0.018	77.658	0.000	0.000	0.000	0.000	0.000	0.000
213	A	508	VAL	0	0.006	0.018	80.258	0.000	0.000	0.000	0.000	0.000	0.000
214	A	509	PHE	0	-0.019	-0.015	78.069	0.000	0.000	0.000	0.000	0.000	0.000
215	A	510	ILE	0	0.003	-0.002	83.535	0.000	0.000	0.000	0.000	0.000	0.000
216	A	511	HIS	0	0.052	0.038	86.428	0.000	0.000	0.000	0.000	0.000	0.000
217	A	512	PRO	0	0.015	0.002	86.452	0.000	0.000	0.000	0.000	0.000	0.000
218	A	513	GLY	0	-0.014	-0.004	89.358	0.000	0.000	0.000	0.000	0.000	0.000
219	A	514	TRP	0	-0.082	-0.037	91.574	0.001	0.001	0.000	0.000	0.000	0.000
220	A	515	LYS	1	0.892	0.948	93.321	0.011	0.011	0.000	0.000	0.000	0.000
221	A	516	LEU	0	0.037	0.016	92.567	0.000	0.000	0.000	0.000	0.000	0.000
222	A	517	LEU	0	-0.029	-0.023	96.740	0.000	0.000	0.000	0.000	0.000	0.000
223	A	518	GLU	-1	-0.891	-0.946	99.484	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	519	VAL	0	-0.018	-0.006	101.589	0.000	0.000	0.000	0.000	0.000	0.000
225	A	520	PRO	0	-0.003	-0.003	98.739	0.000	0.000	0.000	0.000	0.000	0.000
226	A	521	GLU	-1	-0.901	-0.957	100.907	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	522	GLY	0	-0.031	-0.001	103.183	0.000	0.000	0.000	0.000	0.000	0.000
228	A	523	ARG	1	0.784	0.899	96.896	0.011	0.011	0.000	0.000	0.000	0.000
229	A	524	THR	0	0.029	0.004	102.845	0.000	0.000	0.000	0.000	0.000	0.000
230	A	525	ASN	0	-0.028	-0.033	99.488	0.000	0.000	0.000	0.000	0.000	0.000
231	A	526	PHE	0	0.054	0.008	96.589	0.000	0.000	0.000	0.000	0.000	0.000
232	A	527	ASP	-1	-0.788	-0.864	95.726	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	528	ASN	0	-0.017	-0.003	91.250	0.000	0.000	0.000	0.000	0.000	0.000
234	A	529	ASP	-1	-0.738	-0.835	91.629	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	530	ILE	0	-0.047	-0.020	85.283	0.000	0.000	0.000	0.000	0.000	0.000
236	A	531	ALA	0	-0.007	-0.011	85.734	0.000	0.000	0.000	0.000	0.000	0.000
237	A	532	LEU	0	-0.005	0.009	79.377	0.000	0.000	0.000	0.000	0.000	0.000
238	A	533	VAL	0	0.004	0.005	80.282	0.000	0.000	0.000	0.000	0.000	0.000
239	A	534	ARG	1	0.841	0.929	70.407	0.022	0.022	0.000	0.000	0.000	0.000
240	A	535	LEU	0	-0.018	-0.012	74.545	0.000	0.000	0.000	0.000	0.000	0.000
241	A	536	LYS	1	0.891	0.928	73.215	0.021	0.021	0.000	0.000	0.000	0.000
242	A	537	ASP	-1	-0.907	-0.956	70.445	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	538	PRO	0	-0.014	0.008	67.045	0.001	0.001	0.000	0.000	0.000	0.000
244	A	539	VAL	0	-0.045	-0.039	70.282	0.000	0.000	0.000	0.000	0.000	0.000
245	A	540	LYS	1	0.784	0.873	64.675	0.024	0.024	0.000	0.000	0.000	0.000
246	A	541	MET	0	-0.018	0.020	69.465	0.001	0.001	0.000	0.000	0.000	0.000
247	A	542	GLY	0	0.035	0.000	70.066	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	543	PRO	0	-0.042	-0.021	72.006	0.001	0.001	0.000	0.000	0.000	0.000
249	A	544	THR	0	-0.058	-0.032	74.668	0.001	0.001	0.000	0.000	0.000	0.000
250	A	545	VAL	0	0.019	0.012	74.770	0.000	0.000	0.000	0.000	0.000	0.000
251	A	546	SER	0	0.026	0.001	73.695	0.000	0.000	0.000	0.000	0.000	0.000
252	A	547	PRO	0	0.024	0.016	73.073	0.000	0.000	0.000	0.000	0.000	0.000
253	A	548	ILE	0	-0.029	0.012	76.178	0.000	0.000	0.000	0.000	0.000	0.000
254	A	550	LEU	0	0.059	0.018	77.313	0.000	0.000	0.000	0.000	0.000	0.000
255	A	551	PRO	0	-0.030	-0.002	79.404	0.000	0.000	0.000	0.000	0.000	0.000
256	A	552	GLY	0	0.047	0.036	79.378	0.000	0.000	0.000	0.000	0.000	0.000
257	A	553	THR	0	0.036	-0.007	80.136	0.000	0.000	0.000	0.000	0.000	0.000
258	A	554	SER	0	-0.010	-0.019	81.138	0.000	0.000	0.000	0.000	0.000	0.000
259	A	555	SER	0	0.003	-0.016	82.963	0.000	0.000	0.000	0.000	0.000	0.000
260	A	556	ASP	-1	-0.840	-0.891	82.130	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	557	TYR	0	0.006	-0.017	79.533	0.000	0.000	0.000	0.000	0.000	0.000
262	A	558	ASN	0	-0.072	-0.031	85.485	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	559	LEU	0	0.000	-0.001	89.176	0.000	0.000	0.000	0.000	0.000	0.000
264	A	560	MET	0	-0.042	-0.015	91.549	0.000	0.000	0.000	0.000	0.000	0.000
265	A	561	ASP	-1	-0.866	-0.956	94.366	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	562	GLY	0	-0.072	-0.046	96.836	0.000	0.000	0.000	0.000	0.000	0.000
267	A	563	ASP	-1	-0.835	-0.904	91.360	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	564	LEU	0	-0.075	-0.052	91.233	0.000	0.000	0.000	0.000	0.000	0.000
269	A	565	GLY	0	0.046	0.031	89.802	0.000	0.000	0.000	0.000	0.000	0.000
270	A	566	LEU	0	-0.094	-0.043	86.954	0.000	0.000	0.000	0.000	0.000	0.000
271	A	567	ILE	0	-0.016	0.007	89.295	0.000	0.000	0.000	0.000	0.000	0.000
272	A	568	SER	0	0.033	-0.015	87.841	0.000	0.000	0.000	0.000	0.000	0.000
273	A	569	GLY	0	0.009	0.006	90.160	0.000	0.000	0.000	0.000	0.000	0.000
274	A	570	TRP	0	-0.011	-0.030	85.403	0.000	0.000	0.000	0.000	0.000	0.000
275	A	571	GLY	0	-0.058	-0.023	92.567	0.000	0.000	0.000	0.000	0.000	0.000
276	A	572	ARG	1	0.900	0.945	95.569	0.010	0.010	0.000	0.000	0.000	0.000
277	A	573	THR	0	-0.071	-0.040	98.053	0.000	0.000	0.000	0.000	0.000	0.000
278	A	574	GLU	-1	-0.796	-0.883	95.891	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	575	LYS	1	0.858	0.924	96.514	0.011	0.011	0.000	0.000	0.000	0.000
280	A	576	ARG	1	0.970	0.979	96.034	0.013	0.013	0.000	0.000	0.000	0.000
281	A	577	ASP	-1	-0.820	-0.873	96.514	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	578	ARG	1	0.800	0.878	96.075	0.011	0.011	0.000	0.000	0.000	0.000
283	A	579	ALA	0	-0.025	-0.008	91.277	0.000	0.000	0.000	0.000	0.000	0.000
284	A	580	VAL	0	0.003	0.001	92.371	0.000	0.000	0.000	0.000	0.000	0.000
285	A	581	ARG	1	0.933	0.957	86.869	0.012	0.012	0.000	0.000	0.000	0.000
286	A	582	LEU	0	-0.012	0.026	86.128	0.000	0.000	0.000	0.000	0.000	0.000
287	A	583	LYS	1	0.834	0.903	90.081	0.010	0.010	0.000	0.000	0.000	0.000
288	A	584	ALA	0	0.029	0.015	89.965	0.000	0.000	0.000	0.000	0.000	0.000
289	A	585	ALA	0	-0.008	-0.009	92.098	0.000	0.000	0.000	0.000	0.000	0.000
290	A	586	ARG	1	0.842	0.913	87.874	0.008	0.008	0.000	0.000	0.000	0.000
291	A	587	LEU	0	-0.017	-0.020	93.893	0.000	0.000	0.000	0.000	0.000	0.000
292	A	588	PRO	0	-0.001	0.013	94.550	0.000	0.000	0.000	0.000	0.000	0.000
293	A	589	VAL	0	0.025	0.021	93.168	0.000	0.000	0.000	0.000	0.000	0.000
294	A	590	ALA	0	0.001	0.005	96.301	0.000	0.000	0.000	0.000	0.000	0.000
295	A	591	PRO	0	0.018	0.007	99.354	0.000	0.000	0.000	0.000	0.000	0.000
296	A	592	LEU	0	0.027	0.001	98.945	0.000	0.000	0.000	0.000	0.000	0.000
297	A	593	ARG	1	0.919	0.954	101.408	0.006	0.006	0.000	0.000	0.000	0.000
298	A	594	LYS	1	0.905	0.969	103.969	0.006	0.006	0.000	0.000	0.000	0.000
299	A	595	CYS	0	0.028	0.020	95.401	0.000	0.000	0.000	0.000	0.000	0.000
300	A	596	LYS	1	0.914	0.983	104.229	0.007	0.007	0.000	0.000	0.000	0.000
301	A	597	GLU	-1	-0.908	-0.934	106.713	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	598	VAL	0	-0.031	-0.031	107.569	0.000	0.000	0.000	0.000	0.000	0.000
303	A	608	GLU	-1	-0.993	-0.989	111.159	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	609	ALA	0	0.048	-0.009	109.410	0.000	0.000	0.000	0.000	0.000	0.000
305	A	610	TYR	0	-0.078	-0.022	104.103	0.000	0.000	0.000	0.000	0.000	0.000
306	A	611	VAL	0	-0.010	0.012	101.129	0.000	0.000	0.000	0.000	0.000	0.000
307	A	612	PHE	0	0.002	-0.026	100.755	0.000	0.000	0.000	0.000	0.000	0.000
308	A	613	THR	0	-0.005	-0.030	96.528	0.000	0.000	0.000	0.000	0.000	0.000
309	A	614	PRO	0	0.022	-0.007	95.213	0.000	0.000	0.000	0.000	0.000	0.000
310	A	615	ASN	0	-0.020	0.002	92.598	0.000	0.000	0.000	0.000	0.000	0.000
311	A	616	MET	0	-0.021	0.031	93.448	0.000	0.000	0.000	0.000	0.000	0.000
312	A	617	ILE	0	-0.013	-0.002	90.852	0.000	0.000	0.000	0.000	0.000	0.000
313	A	619	ALA	0	0.009	0.000	95.868	0.000	0.000	0.000	0.000	0.000	0.000
314	A	620	GLY	0	0.015	0.013	98.002	0.000	0.000	0.000	0.000	0.000	0.000
315	A	621	GLY	0	0.037	-0.006	100.252	0.000	0.000	0.000	0.000	0.000	0.000
316	A	622	GLU	-1	-0.828	-0.890	102.026	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	623	LYS	1	0.982	0.971	105.168	0.006	0.006	0.000	0.000	0.000	0.000
318	A	624	GLY	0	-0.018	-0.011	104.707	0.000	0.000	0.000	0.000	0.000	0.000
319	A	625	MET	0	-0.033	0.024	99.408	0.000	0.000	0.000	0.000	0.000	0.000
320	A	626	ASP	-1	-0.744	-0.875	100.022	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	627	SER	0	0.000	-0.007	97.634	0.000	0.000	0.000	0.000	0.000	0.000
322	A	628	CYS	0	-0.010	-0.008	96.946	0.000	0.000	0.000	0.000	0.000	0.000
323	A	629	LYS	1	0.758	0.859	95.105	0.009	0.009	0.000	0.000	0.000	0.000
324	A	630	GLY	0	0.024	0.035	92.823	0.000	0.000	0.000	0.000	0.000	0.000
325	A	631	ASP	-1	-0.763	-0.876	90.816	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	632	SER	0	0.027	0.008	91.802	0.000	0.000	0.000	0.000	0.000	0.000
327	A	633	GLY	0	0.029	0.011	89.489	0.000	0.000	0.000	0.000	0.000	0.000
328	A	634	GLY	0	0.010	0.023	87.369	0.000	0.000	0.000	0.000	0.000	0.000
329	A	635	ALA	0	-0.005	-0.012	85.020	0.000	0.000	0.000	0.000	0.000	0.000
330	A	636	PHE	0	-0.052	-0.022	87.116	0.000	0.000	0.000	0.000	0.000	0.000
331	A	637	ALA	0	0.000	-0.007	85.015	0.000	0.000	0.000	0.000	0.000	0.000
332	A	638	VAL	0	0.004	0.004	85.710	0.000	0.000	0.000	0.000	0.000	0.000
333	A	639	GLN	0	-0.031	-0.025	83.648	0.000	0.000	0.000	0.000	0.000	0.000
334	A	640	ASP	-1	-0.774	-0.881	79.382	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	641	PRO	0	-0.017	0.002	81.787	0.000	0.000	0.000	0.000	0.000	0.000
336	A	642	ASN	0	-0.079	-0.044	77.948	0.001	0.001	0.000	0.000	0.000	0.000
337	A	643	ASP	-1	-0.815	-0.878	75.578	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	644	LYS	1	0.944	0.959	78.531	0.006	0.006	0.000	0.000	0.000	0.000
339	A	645	THR	0	-0.097	-0.063	76.443	0.000	0.000	0.000	0.000	0.000	0.000
340	A	646	LYS	1	0.882	0.955	75.005	0.011	0.011	0.000	0.000	0.000	0.000
341	A	647	PHE	0	-0.032	-0.025	78.642	0.001	0.001	0.000	0.000	0.000	0.000
342	A	648	TYR	0	0.014	-0.007	79.943	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	649	ALA	0	0.013	-0.001	81.836	0.000	0.000	0.000	0.000	0.000	0.000
344	A	650	ALA	0	0.022	0.016	84.149	0.000	0.000	0.000	0.000	0.000	0.000
345	A	651	GLY	0	-0.003	-0.021	86.818	0.000	0.000	0.000	0.000	0.000	0.000
346	A	652	LEU	0	-0.001	0.020	85.456	0.000	0.000	0.000	0.000	0.000	0.000
347	A	653	VAL	0	-0.087	-0.048	89.432	0.000	0.000	0.000	0.000	0.000	0.000
348	A	654	SER	0	0.027	-0.016	92.607	0.000	0.000	0.000	0.000	0.000	0.000
349	A	655	TRP	0	-0.070	-0.050	95.057	0.000	0.000	0.000	0.000	0.000	0.000
350	A	656	GLY	0	0.065	0.039	97.496	0.000	0.000	0.000	0.000	0.000	0.000
351	A	657	PRO	0	-0.005	-0.009	98.706	0.000	0.000	0.000	0.000	0.000	0.000
352	A	658	GLN	0	0.016	0.060	101.197	0.000	0.000	0.000	0.000	0.000	0.000
353	A	659	CYS	0	-0.077	-0.059	99.858	0.000	0.000	0.000	0.000	0.000	0.000
354	A	660	GLY	0	0.033	0.013	101.366	0.000	0.000	0.000	0.000	0.000	0.000
355	A	661	THR	0	-0.069	-0.018	103.165	0.000	0.000	0.000	0.000	0.000	0.000
356	A	662	TYR	0	0.003	-0.013	101.637	0.000	0.000	0.000	0.000	0.000	0.000
357	A	663	GLY	0	-0.001	-0.001	98.173	0.000	0.000	0.000	0.000	0.000	0.000
358	A	664	LEU	0	0.035	0.009	97.433	0.000	0.000	0.000	0.000	0.000	0.000
359	A	665	TYR	0	0.005	-0.004	92.205	0.000	0.000	0.000	0.000	0.000	0.000
360	A	666	THR	0	0.026	0.006	90.138	0.000	0.000	0.000	0.000	0.000	0.000
361	A	667	ARG	1	0.839	0.914	89.734	0.008	0.008	0.000	0.000	0.000	0.000
362	A	668	VAL	0	0.023	0.013	83.881	0.000	0.000	0.000	0.000	0.000	0.000
363	A	669	LYS	1	0.847	0.912	84.779	0.008	0.008	0.000	0.000	0.000	0.000
364	A	670	ASN	0	-0.066	-0.035	85.163	0.000	0.000	0.000	0.000	0.000	0.000
365	A	671	TYR	0	-0.037	-0.045	85.385	0.000	0.000	0.000	0.000	0.000	0.000
366	A	672	VAL	0	0.019	0.016	79.534	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	673	ASP	-1	-0.889	-0.940	79.960	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	674	TRP	0	-0.008	-0.013	79.840	0.000	0.000	0.000	0.000	0.000	0.000
369	A	675	ILE	0	0.004	0.007	78.323	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	676	MET	0	0.046	0.021	75.438	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	677	LYS	1	0.789	0.893	75.409	0.015	0.015	0.000	0.000	0.000	0.000
372	A	678	THR	0	0.004	-0.004	76.182	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	679	MET	0	-0.022	-0.013	73.652	0.000	0.000	0.000	0.000	0.000	0.000
374	A	680	GLN	0	-0.052	-0.035	71.107	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	681	GLU	-1	-0.851	-0.902	71.597	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	682	ASN	0	-0.078	-0.035	73.775	0.000	0.000	0.000	0.000	0.000	0.000
377	A	683	SER	0	0.035	0.026	68.737	0.000	0.000	0.000	0.000	0.000	0.000
378	A	684	THR	0	0.023	0.012	65.899	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)