FMO DATABASE

FMODB ID: 5N9GZ

Calculation Name: 1MD8-A-Xray372

Preferred Name: Complement C1r

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1MD8

Chain ID: A

ChEMBL ID: CHEMBL4611

UniProt ID: P00736

Base Structure: X-ray

Registration Date: 2023-09-26

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	316
LigandCharge	DAR=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4800080.832583
FMO2-HF: Nuclear repulsion	4670257.749808
FMO2-HF: Total energy	-129823.082775
FMO2-MP2: Total energy	-130194.123559

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:358:ASP)

Summations of interaction energy for fragment #1(A:358:ASP)

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.
-111.147	-103.77	9.384	-7.345	-9.417	0.084

Interaction energy analysis for fragmet #1(A:358:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.895 / q_NPA : -0.961

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	360	GLY	0	0.033	0.035	1.990	-24.145	-20.593	6.851	-5.433	-4.970	0.062
4	A	361	GLN	0	0.004	0.001	3.272	-3.980	-4.917	0.051	1.317	-0.432	0.006
5	A	362	PRO	0	-0.015	0.002	6.471	-2.104	-2.104	0.000	0.000	0.000	0.000
6	A	363	ARG	1	0.961	0.990	9.305	-23.301	-23.301	0.000	0.000	0.000	0.000
7	A	364	ASN	0	0.064	0.026	12.291	0.365	0.365	0.000	0.000	0.000	0.000
8	A	365	LEU	0	-0.026	-0.014	15.096	-0.485	-0.485	0.000	0.000	0.000	0.000
9	A	366	PRO	0	0.020	0.016	18.028	-0.422	-0.422	0.000	0.000	0.000	0.000
10	A	367	ASN	0	-0.011	-0.011	21.242	-0.187	-0.187	0.000	0.000	0.000	0.000
11	A	368	GLY	0	0.044	-0.001	21.476	-0.629	-0.629	0.000	0.000	0.000	0.000
12	A	369	ASP	-1	-0.872	-0.889	17.236	18.377	18.377	0.000	0.000	0.000	0.000
13	A	370	PHE	0	0.004	-0.007	11.217	-0.226	-0.226	0.000	0.000	0.000	0.000
14	A	371	ARG	1	0.990	1.009	15.832	-15.508	-15.508	0.000	0.000	0.000	0.000
15	A	372	TYR	0	-0.013	-0.026	8.050	-1.849	-1.849	0.000	0.000	0.000	0.000
16	A	373	THR	0	-0.108	-0.069	14.096	-1.398	-1.398	0.000	0.000	0.000	0.000
17	A	374	THR	0	0.006	0.014	10.207	-0.971	-0.971	0.000	0.000	0.000	0.000
18	A	375	THR	0	0.021	0.001	11.149	-1.256	-1.256	0.000	0.000	0.000	0.000
19	A	376	MET	0	0.026	-0.008	10.881	2.536	2.536	0.000	0.000	0.000	0.000
20	A	377	GLY	0	0.006	0.016	9.427	-0.297	-0.297	0.000	0.000	0.000	0.000
21	A	378	VAL	0	-0.021	-0.005	6.275	5.666	5.666	0.000	0.000	0.000	0.000
22	A	379	ASN	0	-0.012	0.005	3.409	-16.203	-15.130	0.030	-0.527	-0.576	0.004
23	A	380	THR	0	0.074	0.046	2.513	6.109	9.612	2.350	-2.670	-3.183	0.012
24	A	381	TYR	0	0.084	0.012	3.529	-7.587	-7.610	0.003	0.127	-0.107	0.000
25	A	382	LYS	1	0.880	0.950	5.860	-21.852	-21.852	0.000	0.000	0.000	0.000
26	A	383	ALA	0	0.004	0.034	7.035	-2.433	-2.433	0.000	0.000	0.000	0.000
27	A	384	ARG	1	0.938	0.960	8.697	-19.073	-19.073	0.000	0.000	0.000	0.000
28	A	385	ILE	0	0.019	0.038	10.459	-0.628	-0.628	0.000	0.000	0.000	0.000
29	A	386	GLN	0	-0.040	-0.028	13.594	-0.584	-0.584	0.000	0.000	0.000	0.000
30	A	387	TYR	0	-0.040	-0.055	13.103	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	388	TYR	0	-0.092	-0.077	17.929	-1.017	-1.017	0.000	0.000	0.000	0.000
32	A	389	CYS	0	-0.019	0.010	21.270	0.229	0.229	0.000	0.000	0.000	0.000
33	A	390	HIS	0	0.047	0.034	22.088	-0.470	-0.470	0.000	0.000	0.000	0.000
34	A	391	GLU	-1	-0.897	-0.937	26.124	10.404	10.404	0.000	0.000	0.000	0.000
35	A	392	PRO	0	-0.042	-0.035	29.021	0.054	0.054	0.000	0.000	0.000	0.000
36	A	393	TYR	0	0.018	-0.008	29.817	-0.396	-0.396	0.000	0.000	0.000	0.000
37	A	394	TYR	0	0.037	0.011	27.293	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	395	LYS	1	0.970	0.993	28.519	-10.693	-10.693	0.000	0.000	0.000	0.000
39	A	396	MET	0	-0.052	-0.028	21.351	0.237	0.237	0.000	0.000	0.000	0.000
40	A	397	GLN	0	0.003	0.001	25.914	-0.673	-0.673	0.000	0.000	0.000	0.000
41	A	398	THR	0	-0.016	-0.007	26.133	0.252	0.252	0.000	0.000	0.000	0.000
42	A	407	GLN	0	-0.006	-0.011	21.155	0.331	0.331	0.000	0.000	0.000	0.000
43	A	408	GLY	0	0.088	0.032	19.285	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	409	VAL	0	-0.022	0.020	16.390	1.005	1.005	0.000	0.000	0.000	0.000
45	A	410	TYR	0	-0.048	-0.051	12.490	-0.927	-0.927	0.000	0.000	0.000	0.000
46	A	411	THR	0	0.007	-0.019	10.626	0.161	0.161	0.000	0.000	0.000	0.000
47	A	413	THR	0	0.003	-0.010	6.726	-0.544	-0.544	0.000	0.000	0.000	0.000
48	A	414	ALA	0	0.054	0.021	5.496	3.021	3.021	0.000	0.000	0.000	0.000
49	A	415	GLN	0	-0.043	-0.030	6.175	0.325	0.325	0.000	0.000	0.000	0.000
50	A	416	GLY	0	0.033	0.017	2.938	0.468	0.691	0.101	-0.196	-0.128	0.000
51	A	417	ILE	0	-0.002	-0.021	3.629	3.246	3.232	-0.002	0.037	-0.021	0.000
52	A	418	TRP	0	0.013	-0.003	5.934	-4.869	-4.869	0.000	0.000	0.000	0.000
53	A	419	LYS	1	0.800	0.917	9.057	-24.847	-24.847	0.000	0.000	0.000	0.000
54	A	420	ASN	0	0.033	0.018	11.916	-0.546	-0.546	0.000	0.000	0.000	0.000
55	A	421	GLU	-1	-0.897	-0.960	15.370	15.758	15.758	0.000	0.000	0.000	0.000
56	A	422	GLN	0	-0.025	0.003	17.261	-0.871	-0.871	0.000	0.000	0.000	0.000
57	A	423	LYS	1	0.918	0.967	18.221	-13.549	-13.549	0.000	0.000	0.000	0.000
58	A	424	GLY	0	0.009	-0.024	13.948	0.281	0.281	0.000	0.000	0.000	0.000
59	A	425	GLU	-1	-0.870	-0.958	12.225	23.961	23.961	0.000	0.000	0.000	0.000
60	A	426	LYS	1	0.930	0.977	13.995	-14.576	-14.576	0.000	0.000	0.000	0.000
61	A	427	ILE	0	0.040	0.052	14.286	-0.205	-0.205	0.000	0.000	0.000	0.000
62	A	428	PRO	0	0.023	0.002	17.188	-0.802	-0.802	0.000	0.000	0.000	0.000
63	A	429	ARG	1	0.999	1.000	20.406	-12.198	-12.198	0.000	0.000	0.000	0.000
64	A	431	LEU	0	-0.001	0.006	25.016	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	432	PRO	0	0.034	0.022	28.601	0.048	0.048	0.000	0.000	0.000	0.000
66	A	433	VAL	0	-0.019	0.001	31.315	-0.182	-0.182	0.000	0.000	0.000	0.000
67	A	434	CYS	0	-0.088	-0.042	33.911	0.040	0.040	0.000	0.000	0.000	0.000
68	A	435	GLY	0	0.012	-0.001	37.548	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	436	LYS	1	0.829	0.917	37.341	-8.210	-8.210	0.000	0.000	0.000	0.000
70	A	437	PRO	0	-0.014	0.002	38.164	0.215	0.215	0.000	0.000	0.000	0.000
71	A	438	VAL	0	0.042	0.018	36.163	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	439	ASN	0	-0.060	-0.022	39.274	-0.130	-0.130	0.000	0.000	0.000	0.000
73	A	440	PRO	0	0.015	0.018	42.558	-0.150	-0.150	0.000	0.000	0.000	0.000
74	A	441	VAL	0	-0.001	0.013	45.345	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	442	GLU	-1	-0.876	-0.924	48.845	6.265	6.265	0.000	0.000	0.000	0.000
76	A	443	GLN	0	0.065	0.029	51.635	-0.145	-0.145	0.000	0.000	0.000	0.000
77	A	444	ARG	1	1.255	1.186	54.418	-5.638	-5.638	0.000	0.000	0.000	0.000
78	A	445	GLN	0	0.564	0.698	56.956	0.041	0.041	0.000	0.000	0.000	0.000
79	A	446	DAR	2	0.150	0.703	55.823	-11.319	-11.319	0.000	0.000	0.000	0.000
80	A	447	ILE	-1	-0.535	-0.553	53.690	5.610	5.610	0.000	0.000	0.000	0.000
81	A	448	ILE	0	0.194	0.023	58.120	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	449	GLY	0	-0.078	-0.061	61.437	0.004	0.004	0.000	0.000	0.000	0.000
83	A	450	GLY	0	-0.061	-0.029	59.509	0.010	0.010	0.000	0.000	0.000	0.000
84	A	451	GLN	0	0.025	0.060	55.284	0.089	0.089	0.000	0.000	0.000	0.000
85	A	452	LYS	1	0.920	0.964	51.760	-6.128	-6.128	0.000	0.000	0.000	0.000
86	A	453	ALA	0	0.002	-0.005	48.577	0.006	0.006	0.000	0.000	0.000	0.000
87	A	454	LYS	1	0.875	0.937	46.840	-6.294	-6.294	0.000	0.000	0.000	0.000
88	A	455	MET	0	0.022	0.023	41.049	0.000	0.000	0.000	0.000	0.000	0.000
89	A	456	GLY	0	0.055	0.031	41.115	0.015	0.015	0.000	0.000	0.000	0.000
90	A	457	ASN	0	-0.076	-0.030	41.967	-0.120	-0.120	0.000	0.000	0.000	0.000
91	A	458	PHE	0	0.007	-0.017	44.284	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	459	PRO	0	-0.056	-0.004	38.799	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	460	TRP	0	0.098	0.056	40.072	0.147	0.147	0.000	0.000	0.000	0.000
94	A	461	GLN	0	-0.074	-0.042	41.773	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	462	VAL	0	-0.001	0.008	42.060	0.159	0.159	0.000	0.000	0.000	0.000
96	A	463	PHE	0	-0.014	-0.011	44.491	-0.223	-0.223	0.000	0.000	0.000	0.000
97	A	464	THR	0	0.008	-0.013	46.010	0.190	0.190	0.000	0.000	0.000	0.000
98	A	465	ASN	0	-0.076	-0.039	48.344	-0.250	-0.250	0.000	0.000	0.000	0.000
99	A	466	ILE	0	0.063	0.043	48.600	0.031	0.031	0.000	0.000	0.000	0.000
100	A	467	HIS	0	-0.025	-0.009	51.300	-0.113	-0.113	0.000	0.000	0.000	0.000
101	A	468	GLY	0	0.003	-0.006	54.100	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	469	ARG	1	0.809	0.897	52.357	-5.972	-5.972	0.000	0.000	0.000	0.000
103	A	470	GLY	0	0.000	0.005	51.543	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	471	GLY	0	0.011	0.004	48.859	0.103	0.103	0.000	0.000	0.000	0.000
105	A	472	GLY	0	0.051	0.027	46.368	-0.067	-0.067	0.000	0.000	0.000	0.000
106	A	473	ALA	0	-0.063	-0.026	44.117	0.016	0.016	0.000	0.000	0.000	0.000
107	A	474	LEU	0	-0.008	0.010	36.099	0.028	0.028	0.000	0.000	0.000	0.000
108	A	475	LEU	0	0.008	-0.001	39.434	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	476	GLY	0	-0.032	-0.019	35.491	0.160	0.160	0.000	0.000	0.000	0.000
110	A	477	ASP	-1	-0.874	-0.983	30.146	10.471	10.471	0.000	0.000	0.000	0.000
111	A	478	ARG	1	0.859	0.912	31.210	-9.595	-9.595	0.000	0.000	0.000	0.000
112	A	479	TRP	0	0.074	0.062	35.176	-0.190	-0.190	0.000	0.000	0.000	0.000
113	A	480	ILE	0	-0.014	-0.003	38.809	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	481	LEU	0	0.006	0.012	41.958	-0.117	-0.117	0.000	0.000	0.000	0.000
115	A	482	THR	0	0.027	-0.013	44.913	-0.088	-0.088	0.000	0.000	0.000	0.000
116	A	483	ALA	0	-0.001	0.017	48.372	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	484	ALA	0	0.044	0.047	52.001	0.036	0.036	0.000	0.000	0.000	0.000
118	A	485	HIS	1	0.800	0.878	53.000	-5.780	-5.780	0.000	0.000	0.000	0.000
119	A	486	THR	0	-0.076	-0.046	50.480	-0.106	-0.106	0.000	0.000	0.000	0.000
120	A	487	LEU	0	-0.004	0.001	48.412	0.035	0.035	0.000	0.000	0.000	0.000
121	A	488	TYR	0	-0.003	0.005	51.644	0.002	0.002	0.000	0.000	0.000	0.000
122	A	489	PRO	0	0.013	0.009	55.917	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	490	LYS	1	0.782	0.892	58.681	-5.336	-5.336	0.000	0.000	0.000	0.000
124	A	491	GLU	-1	-0.842	-0.914	62.280	4.899	4.899	0.000	0.000	0.000	0.000
125	A	492	HIS	0	-0.020	-0.005	58.171	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	493	GLU	-1	-0.890	-0.934	61.200	4.968	4.968	0.000	0.000	0.000	0.000
127	A	494	ALA	0	-0.022	-0.011	59.013	0.046	0.046	0.000	0.000	0.000	0.000
128	A	495	GLN	0	0.010	0.009	56.164	0.050	0.050	0.000	0.000	0.000	0.000
129	A	496	SER	0	-0.022	-0.032	53.643	0.082	0.082	0.000	0.000	0.000	0.000
130	A	497	ASN	0	-0.046	-0.014	52.742	0.042	0.042	0.000	0.000	0.000	0.000
131	A	498	ALA	0	0.003	0.024	52.632	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	499	SER	0	-0.036	-0.031	47.712	0.132	0.132	0.000	0.000	0.000	0.000
133	A	500	LEU	0	0.012	-0.008	45.397	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	501	ASP	-1	-0.853	-0.895	44.957	6.983	6.983	0.000	0.000	0.000	0.000
135	A	502	VAL	0	0.011	-0.013	41.644	-0.095	-0.095	0.000	0.000	0.000	0.000
136	A	503	PHE	0	0.016	0.016	41.762	0.163	0.163	0.000	0.000	0.000	0.000
137	A	504	LEU	0	0.007	-0.007	38.357	-0.112	-0.112	0.000	0.000	0.000	0.000
138	A	505	GLY	0	0.042	0.019	38.616	0.099	0.099	0.000	0.000	0.000	0.000
139	A	506	HIS	0	0.053	0.003	39.507	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	507	THR	0	0.002	-0.002	42.518	-0.132	-0.132	0.000	0.000	0.000	0.000
141	A	508	ASN	0	-0.021	-0.035	45.894	-0.106	-0.106	0.000	0.000	0.000	0.000
142	A	509	VAL	0	0.021	-0.003	46.454	0.117	0.117	0.000	0.000	0.000	0.000
143	A	510	GLU	-1	-0.892	-0.936	47.457	6.491	6.491	0.000	0.000	0.000	0.000
144	A	511	GLU	-1	-0.875	-0.932	43.019	7.434	7.434	0.000	0.000	0.000	0.000
145	A	512	LEU	0	-0.046	-0.004	42.367	0.178	0.178	0.000	0.000	0.000	0.000
146	A	513	MET	0	0.016	0.010	43.028	0.132	0.132	0.000	0.000	0.000	0.000
147	A	514	LYS	1	0.798	0.883	42.400	-7.098	-7.098	0.000	0.000	0.000	0.000
148	A	515	LEU	0	-0.083	-0.043	37.542	0.166	0.166	0.000	0.000	0.000	0.000
149	A	516	GLY	0	0.022	0.037	38.647	0.222	0.222	0.000	0.000	0.000	0.000
150	A	517	ASN	0	-0.055	-0.032	40.431	0.155	0.155	0.000	0.000	0.000	0.000
151	A	518	HIS	0	-0.056	-0.043	36.379	0.406	0.406	0.000	0.000	0.000	0.000
152	A	519	PRO	0	0.029	0.010	37.513	-0.108	-0.108	0.000	0.000	0.000	0.000
153	A	520	ILE	0	0.001	0.007	38.707	0.181	0.181	0.000	0.000	0.000	0.000
154	A	521	ARG	1	0.788	0.911	33.965	-9.218	-9.218	0.000	0.000	0.000	0.000
155	A	522	ARG	1	0.837	0.901	39.700	-7.803	-7.803	0.000	0.000	0.000	0.000
156	A	523	VAL	0	0.021	-0.003	41.922	0.005	0.005	0.000	0.000	0.000	0.000
157	A	524	SER	0	-0.058	-0.057	44.549	-0.113	-0.113	0.000	0.000	0.000	0.000
158	A	525	VAL	0	-0.006	-0.015	46.474	0.005	0.005	0.000	0.000	0.000	0.000
159	A	526	HIS	0	-0.002	0.012	50.110	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	527	PRO	0	-0.015	-0.026	51.134	-0.084	-0.084	0.000	0.000	0.000	0.000
161	A	528	ASP	-1	-0.876	-0.937	53.954	5.664	5.664	0.000	0.000	0.000	0.000
162	A	529	TYR	0	-0.083	-0.035	55.363	-0.147	-0.147	0.000	0.000	0.000	0.000
163	A	530	ARG	1	0.843	0.904	57.189	-5.135	-5.135	0.000	0.000	0.000	0.000
164	A	531	GLN	0	-0.067	-0.061	58.687	0.015	0.015	0.000	0.000	0.000	0.000
165	A	532	ASP	-1	-0.825	-0.907	60.517	5.055	5.055	0.000	0.000	0.000	0.000
166	A	533	GLU	-1	-0.810	-0.881	63.691	4.896	4.896	0.000	0.000	0.000	0.000
167	A	534	SER	0	-0.028	-0.037	64.330	0.058	0.058	0.000	0.000	0.000	0.000
168	A	535	TYR	0	-0.044	-0.011	65.450	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	536	ASN	0	0.014	-0.022	63.011	0.028	0.028	0.000	0.000	0.000	0.000
170	A	537	PHE	0	-0.023	-0.015	58.937	0.073	0.073	0.000	0.000	0.000	0.000
171	A	538	GLU	-1	-0.700	-0.813	58.304	5.639	5.639	0.000	0.000	0.000	0.000
172	A	539	GLY	0	0.042	0.008	55.348	0.022	0.022	0.000	0.000	0.000	0.000
173	A	540	ASP	-1	-0.757	-0.819	54.272	5.987	5.987	0.000	0.000	0.000	0.000
174	A	541	ILE	0	-0.059	-0.017	48.752	0.055	0.055	0.000	0.000	0.000	0.000
175	A	542	ALA	0	-0.015	-0.004	48.543	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	543	LEU	0	-0.010	0.000	42.102	0.096	0.096	0.000	0.000	0.000	0.000
177	A	544	LEU	0	0.021	0.020	42.906	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	545	GLU	-1	-0.833	-0.883	35.856	8.963	8.963	0.000	0.000	0.000	0.000
179	A	546	LEU	0	0.000	-0.007	35.908	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	547	GLU	-1	-0.850	-0.917	34.217	9.410	9.410	0.000	0.000	0.000	0.000
181	A	548	ASN	0	0.000	-0.012	31.131	0.506	0.506	0.000	0.000	0.000	0.000
182	A	549	SER	0	-0.024	-0.006	29.407	-0.182	-0.182	0.000	0.000	0.000	0.000
183	A	550	VAL	0	0.016	0.013	31.377	0.115	0.115	0.000	0.000	0.000	0.000
184	A	551	THR	0	-0.047	-0.026	28.112	0.293	0.293	0.000	0.000	0.000	0.000
185	A	552	LEU	0	-0.045	-0.023	30.455	-0.301	-0.301	0.000	0.000	0.000	0.000
186	A	553	GLY	0	0.059	0.016	31.279	0.344	0.344	0.000	0.000	0.000	0.000
187	A	554	PRO	0	-0.033	-0.018	33.560	-0.247	-0.247	0.000	0.000	0.000	0.000
188	A	555	ASN	0	-0.029	-0.046	36.520	-0.467	-0.467	0.000	0.000	0.000	0.000
189	A	556	LEU	0	0.051	0.029	35.127	-0.188	-0.188	0.000	0.000	0.000	0.000
190	A	557	LEU	0	-0.013	0.011	34.022	0.334	0.334	0.000	0.000	0.000	0.000
191	A	558	PRO	0	0.041	0.039	35.489	-0.270	-0.270	0.000	0.000	0.000	0.000
192	A	559	ILE	0	-0.032	-0.005	38.443	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	561	LEU	0	0.048	0.009	41.742	-0.150	-0.150	0.000	0.000	0.000	0.000
194	A	562	PRO	0	-0.032	-0.003	44.180	0.059	0.059	0.000	0.000	0.000	0.000
195	A	563	ASP	-1	-0.839	-0.947	44.861	7.186	7.186	0.000	0.000	0.000	0.000
196	A	564	ASN	0	0.036	0.036	47.582	-0.188	-0.188	0.000	0.000	0.000	0.000
197	A	565	ASP	-1	-0.747	-0.889	50.736	5.798	5.798	0.000	0.000	0.000	0.000
198	A	566	THR	0	0.020	0.003	53.370	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	567	PHE	0	-0.142	-0.048	47.758	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	568	TYR	0	-0.044	-0.078	52.324	0.050	0.050	0.000	0.000	0.000	0.000
201	A	569	ASP	-1	-0.887	-0.926	56.652	5.516	5.516	0.000	0.000	0.000	0.000
202	A	570	LEU	0	0.008	-0.024	59.015	0.006	0.006	0.000	0.000	0.000	0.000
203	A	571	GLY	0	-0.060	-0.021	61.402	0.003	0.003	0.000	0.000	0.000	0.000
204	A	572	LEU	0	-0.005	0.012	54.008	0.044	0.044	0.000	0.000	0.000	0.000
205	A	573	MET	0	-0.050	-0.023	56.467	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	574	GLY	0	0.027	0.023	53.211	0.123	0.123	0.000	0.000	0.000	0.000
207	A	575	TYR	0	-0.088	-0.068	50.866	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	576	VAL	0	0.018	0.020	52.032	0.063	0.063	0.000	0.000	0.000	0.000
209	A	577	SER	0	-0.015	-0.007	48.357	-0.074	-0.074	0.000	0.000	0.000	0.000
210	A	578	GLY	0	0.053	-0.003	50.994	0.053	0.053	0.000	0.000	0.000	0.000
211	A	579	PHE	0	0.020	-0.010	46.718	-0.040	-0.040	0.000	0.000	0.000	0.000
212	A	580	GLY	0	-0.012	0.017	53.027	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	581	VAL	0	0.004	0.003	56.333	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	582	MET	0	-0.060	-0.016	59.177	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	583	GLU	-1	-0.787	-0.942	61.005	5.249	5.249	0.000	0.000	0.000	0.000
216	A	584	GLU	-1	-0.938	-0.951	64.752	4.804	4.804	0.000	0.000	0.000	0.000
217	A	585	LYS	1	0.917	0.963	61.616	-5.084	-5.084	0.000	0.000	0.000	0.000
218	A	586	ILE	0	0.046	0.037	56.351	0.026	0.026	0.000	0.000	0.000	0.000
219	A	587	ALA	0	0.011	0.010	55.087	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	588	HIS	0	0.057	0.023	53.251	0.128	0.128	0.000	0.000	0.000	0.000
221	A	589	ASP	-1	-0.846	-0.908	50.544	6.484	6.484	0.000	0.000	0.000	0.000
222	A	590	LEU	0	-0.031	0.013	46.916	-0.128	-0.128	0.000	0.000	0.000	0.000
223	A	591	ARG	1	0.734	0.851	50.593	-5.635	-5.635	0.000	0.000	0.000	0.000
224	A	592	PHE	0	0.049	0.003	51.619	0.108	0.108	0.000	0.000	0.000	0.000
225	A	593	VAL	0	0.138	0.066	53.723	-0.113	-0.113	0.000	0.000	0.000	0.000
226	A	594	ARG	1	0.772	0.899	54.112	-5.872	-5.872	0.000	0.000	0.000	0.000
227	A	595	LEU	0	-0.004	-0.017	56.835	-0.119	-0.119	0.000	0.000	0.000	0.000
228	A	596	PRO	0	0.017	0.014	57.873	0.088	0.088	0.000	0.000	0.000	0.000
229	A	597	VAL	0	0.013	0.010	57.290	-0.066	-0.066	0.000	0.000	0.000	0.000
230	A	598	ALA	0	-0.021	-0.010	60.186	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	599	ASN	0	0.019	-0.007	63.471	0.047	0.047	0.000	0.000	0.000	0.000
232	A	600	PRO	0	0.107	0.032	63.409	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	601	GLN	0	0.065	0.053	65.983	-0.088	-0.088	0.000	0.000	0.000	0.000
234	A	602	ALA	0	0.036	0.019	69.074	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	603	CYS	0	-0.034	0.001	59.840	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	604	GLU	-1	-0.759	-0.859	68.453	4.627	4.627	0.000	0.000	0.000	0.000
237	A	605	ASN	0	-0.059	-0.027	70.027	-0.063	-0.063	0.000	0.000	0.000	0.000
238	A	606	TRP	0	0.058	0.018	68.290	-0.053	-0.053	0.000	0.000	0.000	0.000
239	A	607	LEU	0	-0.043	-0.013	67.767	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	608	ARG	1	0.809	0.857	68.863	-4.673	-4.673	0.000	0.000	0.000	0.000
241	A	609	GLY	0	-0.029	0.003	74.554	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	610	LYS	1	0.785	0.893	71.498	-4.579	-4.579	0.000	0.000	0.000	0.000
243	A	611	ASN	0	-0.042	-0.032	75.956	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	612	ARG	1	0.857	0.928	68.058	-4.693	-4.693	0.000	0.000	0.000	0.000
245	A	613	MET	0	-0.005	-0.007	72.153	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	614	ASP	-1	-0.789	-0.871	66.606	4.798	4.798	0.000	0.000	0.000	0.000
247	A	615	VAL	0	0.022	0.023	63.803	-0.040	-0.040	0.000	0.000	0.000	0.000
248	A	616	PHE	0	-0.053	-0.048	62.483	0.070	0.070	0.000	0.000	0.000	0.000
249	A	617	SER	0	-0.005	-0.031	60.683	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	618	GLN	0	0.038	0.014	60.590	0.018	0.018	0.000	0.000	0.000	0.000
251	A	619	ASN	0	-0.033	-0.018	56.831	0.108	0.108	0.000	0.000	0.000	0.000
252	A	620	MET	0	-0.058	0.015	57.000	0.074	0.074	0.000	0.000	0.000	0.000
253	A	621	PHE	0	0.016	0.005	54.613	-0.031	-0.031	0.000	0.000	0.000	0.000
254	A	623	ALA	0	0.016	0.007	59.148	0.037	0.037	0.000	0.000	0.000	0.000
255	A	624	GLY	0	0.000	0.008	61.245	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	625	HIS	0	0.081	0.028	63.039	-0.036	-0.036	0.000	0.000	0.000	0.000
257	A	626	PRO	0	-0.013	0.014	66.780	0.014	0.014	0.000	0.000	0.000	0.000
258	A	627	SER	0	-0.023	-0.036	69.637	-0.030	-0.030	0.000	0.000	0.000	0.000
259	A	628	LEU	0	-0.073	-0.036	63.252	0.004	0.004	0.000	0.000	0.000	0.000
260	A	629	LYS	1	0.979	0.983	66.093	-4.633	-4.633	0.000	0.000	0.000	0.000
261	A	630	GLN	0	0.038	-0.028	61.165	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	631	ASH	0	-0.018	-0.051	60.658	0.041	0.041	0.000	0.000	0.000	0.000
263	A	632	ALA	0	0.020	-0.082	57.498	0.034	0.034	0.000	0.000	0.000	0.000
264	A	633	CYS	0	-0.002	-0.041	58.499	-0.072	-0.072	0.000	0.000	0.000	0.000
265	A	634	GLN	0	0.038	-0.014	58.657	0.153	0.153	0.000	0.000	0.000	0.000
266	A	635	GLY	0	0.091	0.043	55.979	0.009	0.009	0.000	0.000	0.000	0.000
267	A	636	ASP	-1	-0.660	-0.826	53.817	5.967	5.967	0.000	0.000	0.000	0.000
268	A	637	SER	0	-0.034	-0.010	53.429	0.067	0.067	0.000	0.000	0.000	0.000
269	A	638	GLY	0	0.002	-0.007	51.306	0.055	0.055	0.000	0.000	0.000	0.000
270	A	639	GLY	0	0.045	0.020	49.527	0.152	0.152	0.000	0.000	0.000	0.000
271	A	640	VAL	0	-0.024	-0.016	46.764	-0.045	-0.045	0.000	0.000	0.000	0.000
272	A	641	PHE	0	-0.024	-0.017	49.979	-0.058	-0.058	0.000	0.000	0.000	0.000
273	A	642	ALA	0	-0.028	-0.022	47.807	0.064	0.064	0.000	0.000	0.000	0.000
274	A	643	VAL	0	0.063	0.024	49.010	-0.141	-0.141	0.000	0.000	0.000	0.000
275	A	644	ARG	1	0.857	0.938	46.480	-6.706	-6.706	0.000	0.000	0.000	0.000
276	A	645	ASP	-1	-0.724	-0.857	46.127	6.796	6.796	0.000	0.000	0.000	0.000
277	A	646	PRO	0	-0.026	-0.026	46.995	0.148	0.148	0.000	0.000	0.000	0.000
278	A	647	ASN	0	-0.034	-0.022	47.779	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	648	THR	0	-0.019	-0.021	41.645	0.130	0.130	0.000	0.000	0.000	0.000
280	A	649	ASP	-1	-0.856	-0.912	42.753	7.633	7.633	0.000	0.000	0.000	0.000
281	A	650	ARG	1	0.819	0.932	41.530	-7.245	-7.245	0.000	0.000	0.000	0.000
282	A	651	TRP	0	-0.035	-0.041	43.114	-0.247	-0.247	0.000	0.000	0.000	0.000
283	A	652	VAL	0	0.005	0.004	43.674	0.190	0.190	0.000	0.000	0.000	0.000
284	A	653	ALA	0	0.057	0.021	45.818	-0.152	-0.152	0.000	0.000	0.000	0.000
285	A	654	THR	0	0.005	0.003	47.506	0.013	0.013	0.000	0.000	0.000	0.000
286	A	655	GLY	0	0.058	0.033	50.739	-0.100	-0.100	0.000	0.000	0.000	0.000
287	A	656	ILE	0	0.007	0.021	48.858	0.120	0.120	0.000	0.000	0.000	0.000
288	A	657	VAL	0	-0.042	-0.020	52.486	-0.150	-0.150	0.000	0.000	0.000	0.000
289	A	658	SER	0	-0.019	-0.035	55.101	0.000	0.000	0.000	0.000	0.000	0.000
290	A	659	TRP	0	0.026	0.002	57.227	-0.075	-0.075	0.000	0.000	0.000	0.000
291	A	660	GLY	0	0.069	0.021	60.836	0.012	0.012	0.000	0.000	0.000	0.000
292	A	661	ILE	0	-0.027	-0.004	63.926	-0.048	-0.048	0.000	0.000	0.000	0.000
293	A	662	GLY	0	-0.027	0.002	66.933	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	664	SER	0	0.003	0.002	65.252	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	665	ARG	1	0.890	0.945	66.722	-4.625	-4.625	0.000	0.000	0.000	0.000
296	A	666	GLY	0	0.040	0.034	66.578	0.002	0.002	0.000	0.000	0.000	0.000
297	A	667	TYR	0	-0.043	-0.022	64.839	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	668	GLY	0	0.007	0.027	61.635	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	669	PHE	0	0.013	-0.010	60.699	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	670	TYR	0	0.002	-0.011	55.322	0.090	0.090	0.000	0.000	0.000	0.000
301	A	671	THR	0	0.030	0.008	53.421	-0.090	-0.090	0.000	0.000	0.000	0.000
302	A	672	LYS	1	0.847	0.905	53.831	-5.653	-5.653	0.000	0.000	0.000	0.000
303	A	673	VAL	0	0.044	0.019	47.652	0.033	0.033	0.000	0.000	0.000	0.000
304	A	674	LEU	0	-0.042	-0.001	49.434	0.109	0.109	0.000	0.000	0.000	0.000
305	A	675	ASN	0	-0.047	-0.035	50.594	0.092	0.092	0.000	0.000	0.000	0.000
306	A	676	TYR	0	0.017	0.011	49.493	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	677	VAL	0	-0.033	0.001	44.751	0.190	0.190	0.000	0.000	0.000	0.000
308	A	678	ASP	-1	-0.859	-0.912	44.953	7.135	7.135	0.000	0.000	0.000	0.000
309	A	679	TRP	0	0.033	0.013	45.005	0.111	0.111	0.000	0.000	0.000	0.000
310	A	680	ILE	0	0.017	-0.012	42.518	0.122	0.122	0.000	0.000	0.000	0.000
311	A	681	LYS	1	0.911	0.946	40.536	-7.521	-7.521	0.000	0.000	0.000	0.000
312	A	682	LYS	1	0.897	0.935	40.235	-6.851	-6.851	0.000	0.000	0.000	0.000
313	A	683	GLU	-1	-0.779	-0.840	41.075	7.375	7.375	0.000	0.000	0.000	0.000
314	A	684	MET	0	-0.087	-0.053	37.104	0.069	0.069	0.000	0.000	0.000	0.000
315	A	685	GLU	-1	-1.055	-1.008	36.662	8.592	8.592	0.000	0.000	0.000	0.000
316	A	686	GLU	-1	-1.042	-1.017	34.380	9.477	9.477	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:358:ASP)