FMO DATABASE

FMODB ID: K23Q3

Calculation Name: 3ERB-A-Xray372

Preferred Name: Complement C2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ERB

Chain ID: A

ChEMBL ID: CHEMBL4295701

UniProt ID: P06681

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	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	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1726057.280275
FMO2-HF: Nuclear repulsion	1652938.249322
FMO2-HF: Total energy	-73119.030953
FMO2-MP2: Total energy	-73324.194568

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-17.114	-13.655	11.482	-7.49	-7.449	-0.037

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.040

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	5	PRO	0	0.022	0.020	3.844	-1.154	0.149	-0.011	-0.636	-0.655	0.003
4	A	6	GLN	0	0.068	0.018	5.790	0.461	0.461	0.000	0.000	0.000	0.000
5	A	7	ASN	0	-0.029	0.004	8.347	0.106	0.106	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.012	-0.010	9.717	0.107	0.107	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.033	0.031	12.402	0.049	0.049	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.016	0.011	15.243	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.036	-0.028	18.226	0.008	0.008	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.040	0.017	21.686	0.013	0.013	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.029	-0.003	21.357	0.021	0.021	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.044	-0.010	18.037	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.011	-0.018	10.297	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.005	0.027	13.550	0.039	0.039	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.002	-0.013	7.231	-0.092	-0.092	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.003	0.000	10.589	0.065	0.065	0.000	0.000	0.000	0.000
17	A	19	HIS	0	0.060	0.041	8.456	0.047	0.047	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.023	0.019	6.643	0.350	0.350	0.000	0.000	0.000	0.000
19	A	21	TRP	0	0.070	0.025	2.423	-1.730	-0.009	0.746	-1.179	-1.287	0.003
20	A	22	ALA	0	0.036	0.040	1.904	-13.095	-14.091	9.703	-4.687	-4.021	-0.047
21	A	23	PRO	0	0.025	-0.029	2.316	-1.932	-1.214	0.840	-0.593	-0.965	0.000
22	A	24	GLY	0	-0.017	0.004	5.154	-0.126	-0.100	-0.001	-0.003	-0.022	0.000
23	A	25	SER	0	-0.062	-0.025	6.777	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.038	0.006	8.532	-0.181	-0.181	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.028	-0.007	9.579	0.014	0.014	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.023	0.003	11.497	0.047	0.047	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.037	-0.050	14.106	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.000	-0.007	17.182	0.045	0.045	0.000	0.000	0.000	0.000
29	A	31	CYS	0	-0.022	0.017	20.570	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.055	0.030	23.600	0.013	0.013	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.055	0.024	26.954	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.035	0.026	29.688	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.052	-0.027	26.934	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	36	TYR	0	0.022	0.008	25.204	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.031	0.010	20.123	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.008	0.018	21.670	0.018	0.018	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.038	-0.035	17.141	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.115	0.049	18.784	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	41	SER	0	0.013	0.013	15.374	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.821	0.886	11.310	0.564	0.564	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.053	0.043	10.239	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.903	0.944	6.952	0.536	0.536	0.000	0.000	0.000	0.000
43	A	46	SER	0	0.049	0.006	5.890	0.810	0.810	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.033	-0.019	6.042	0.693	0.693	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.051	0.039	3.254	-0.654	0.031	0.202	-0.423	-0.464	0.003
46	A	49	GLN	0	-0.003	-0.008	3.919	-3.049	-3.047	0.003	0.031	-0.035	0.001
47	A	50	TRP	0	0.000	-0.023	6.430	0.433	0.433	0.000	0.000	0.000	0.000
48	A	51	GLN	0	0.008	0.006	9.147	0.133	0.133	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.010	0.004	12.331	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.025	0.031	15.245	0.021	0.021	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.886	0.937	16.662	0.334	0.334	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.055	0.040	16.925	0.047	0.047	0.000	0.000	0.000	0.000
53	A	63	VAL	0	-0.019	-0.011	18.707	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	65	LYS	1	0.886	0.944	24.305	0.164	0.164	0.000	0.000	0.000	0.000
55	A	66	PRO	0	0.038	0.005	27.669	0.006	0.006	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.001	0.025	29.776	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.873	0.923	32.004	0.080	0.080	0.000	0.000	0.000	0.000
58	A	69	CYS	0	-0.060	0.021	35.475	0.000	0.000	0.000	0.000	0.000	0.000
59	A	70	PRO	0	0.034	0.011	37.127	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	71	ALA	0	0.036	0.027	39.665	0.002	0.002	0.000	0.000	0.000	0.000
61	A	72	PRO	0	0.031	0.018	43.194	0.001	0.001	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.050	-0.012	43.561	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.020	-0.013	46.302	0.000	0.000	0.000	0.000	0.000	0.000
64	A	75	PHE	0	-0.033	-0.022	49.608	0.000	0.000	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.786	-0.853	52.253	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	77	ASN	0	-0.049	-0.039	55.660	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	GLY	0	0.112	0.049	57.316	0.001	0.001	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.079	-0.015	55.045	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	80	TYR	0	-0.019	-0.027	47.689	0.000	0.000	0.000	0.000	0.000	0.000
70	A	81	THR	0	-0.025	0.004	51.181	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	82	PRO	0	0.083	0.039	46.889	0.001	0.001	0.000	0.000	0.000	0.000
72	A	83	ARG	1	0.954	1.002	46.202	0.039	0.039	0.000	0.000	0.000	0.000
73	A	84	LEU	0	-0.014	-0.008	42.947	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.004	-0.004	42.326	0.002	0.002	0.000	0.000	0.000	0.000
75	A	86	SER	0	-0.052	-0.018	38.094	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	87	TYR	0	0.030	-0.013	39.697	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	88	PRO	0	0.013	0.007	37.326	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	89	VAL	0	0.048	0.018	33.918	0.004	0.004	0.000	0.000	0.000	0.000
79	A	90	GLY	0	-0.001	0.011	37.309	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	91	GLY	0	-0.037	-0.019	40.439	0.002	0.002	0.000	0.000	0.000	0.000
81	A	92	ASN	0	-0.030	-0.019	42.442	0.003	0.003	0.000	0.000	0.000	0.000
82	A	93	VAL	0	-0.063	-0.028	45.614	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	94	SER	0	0.005	0.007	47.724	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	PHE	0	-0.041	-0.033	47.650	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.901	-0.948	53.447	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	97	CYS	0	-0.041	0.011	54.229	0.000	0.000	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.824	-0.895	59.565	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.908	-0.966	62.733	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	100	GLY	0	-0.019	-0.009	66.076	0.000	0.000	0.000	0.000	0.000	0.000
90	A	101	PHE	0	-0.086	-0.050	60.859	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	ILE	0	0.018	0.009	60.777	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	LEU	0	0.009	0.001	54.225	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	ARG	1	0.824	0.904	53.382	0.010	0.010	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.043	0.018	52.548	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	106	SER	0	-0.004	-0.012	49.371	0.000	0.000	0.000	0.000	0.000	0.000
96	A	107	PRO	0	0.040	0.026	51.049	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	108	VAL	0	-0.015	-0.015	49.005	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.809	0.919	44.434	0.021	0.021	0.000	0.000	0.000	0.000
99	A	110	GLN	0	0.005	-0.018	41.885	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	112	ARG	1	0.934	0.955	37.066	0.020	0.020	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.036	-0.012	32.978	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	114	ASN	0	0.017	0.007	31.627	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.018	0.002	32.647	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	116	MET	0	-0.001	0.011	34.336	0.003	0.003	0.000	0.000	0.000	0.000
105	A	117	TRP	0	0.018	-0.002	37.622	0.000	0.000	0.000	0.000	0.000	0.000
106	A	118	ASP	-1	-0.831	-0.881	41.198	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.079	0.037	42.937	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	120	GLU	-1	-0.946	-0.970	45.317	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	121	THR	0	-0.047	-0.089	46.403	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	122	ALA	0	-0.016	0.018	48.463	0.001	0.001	0.000	0.000	0.000	0.000
111	A	123	VAL	0	-0.041	-0.028	51.538	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	ASP	-1	-0.802	-0.919	57.650	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	126	ASN	0	0.040	0.030	59.917	0.001	0.001	0.000	0.000	0.000	0.000
114	A	127	GLY	0	-0.010	0.000	62.413	0.000	0.000	0.000	0.000	0.000	0.000
115	A	128	ALA	0	-0.042	-0.013	63.883	0.001	0.001	0.000	0.000	0.000	0.000
116	A	129	GLY	0	-0.044	-0.017	62.401	0.000	0.000	0.000	0.000	0.000	0.000
117	A	130	HIS	0	-0.050	-0.036	62.031	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	CYS	0	-0.094	0.001	54.444	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	PRO	0	0.046	0.025	57.185	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	133	ASN	0	0.043	0.039	55.682	0.000	0.000	0.000	0.000	0.000	0.000
121	A	134	PRO	0	-0.021	0.002	52.107	0.000	0.000	0.000	0.000	0.000	0.000
122	A	135	GLY	0	0.058	0.032	51.428	0.000	0.000	0.000	0.000	0.000	0.000
123	A	136	ILE	0	-0.049	-0.033	47.146	0.001	0.001	0.000	0.000	0.000	0.000
124	A	137	SER	0	0.005	0.005	43.954	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	138	LEU	0	0.001	-0.011	43.159	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.034	0.009	40.853	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	140	ALA	0	-0.017	-0.003	41.553	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	141	VAL	0	-0.018	-0.014	43.734	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	142	ARG	1	0.767	0.853	46.465	0.015	0.015	0.000	0.000	0.000	0.000
130	A	143	THR	0	-0.064	-0.038	49.211	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	144	GLY	0	0.059	0.017	51.385	0.001	0.001	0.000	0.000	0.000	0.000
132	A	145	PHE	0	-0.017	-0.013	54.765	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	146	ARG	1	0.942	0.999	57.895	0.007	0.007	0.000	0.000	0.000	0.000
134	A	147	PHE	0	0.060	0.010	56.246	0.000	0.000	0.000	0.000	0.000	0.000
135	A	148	GLY	0	0.044	0.020	59.997	0.000	0.000	0.000	0.000	0.000	0.000
136	A	149	HIS	0	0.033	-0.003	60.965	0.000	0.000	0.000	0.000	0.000	0.000
137	A	150	GLY	0	0.005	0.011	59.611	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	ASP	-1	-0.862	-0.921	58.535	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.786	0.869	52.775	0.001	0.001	0.000	0.000	0.000	0.000
140	A	153	VAL	0	-0.045	-0.012	51.268	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	ARG	1	0.893	0.933	47.962	0.008	0.008	0.000	0.000	0.000	0.000
142	A	155	TYR	0	-0.005	-0.030	45.071	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	156	ARG	1	0.911	0.962	40.909	0.030	0.030	0.000	0.000	0.000	0.000
144	A	157	CYS	0	-0.016	0.028	38.288	0.001	0.001	0.000	0.000	0.000	0.000
145	A	158	SER	0	-0.032	-0.026	40.427	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	159	SER	0	-0.031	-0.036	35.760	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	160	ASN	0	0.019	0.011	31.160	0.005	0.005	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.025	0.002	33.096	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	162	VAL	0	-0.006	0.001	31.186	0.003	0.003	0.000	0.000	0.000	0.000
150	A	163	LEU	0	0.043	0.008	34.669	0.000	0.000	0.000	0.000	0.000	0.000
151	A	164	THR	0	-0.079	-0.052	36.071	0.002	0.002	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.069	0.048	38.312	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	166	SER	0	-0.046	-0.015	41.842	0.001	0.001	0.000	0.000	0.000	0.000
154	A	167	SER	0	0.038	0.015	42.573	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	168	GLU	-1	-0.839	-0.908	44.573	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.834	0.919	48.118	0.005	0.005	0.000	0.000	0.000	0.000
157	A	170	GLU	-1	-0.847	-0.922	50.795	0.000	0.000	0.000	0.000	0.000	0.000
158	A	172	GLN	0	0.004	-0.010	54.556	0.001	0.001	0.000	0.000	0.000	0.000
159	A	173	GLY	0	0.080	0.028	58.532	0.000	0.000	0.000	0.000	0.000	0.000
160	A	174	ASN	0	-0.030	-0.018	57.108	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	175	GLY	0	0.079	0.046	60.585	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	VAL	0	-0.047	-0.029	54.211	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	177	TRP	0	-0.013	-0.009	52.530	0.001	0.001	0.000	0.000	0.000	0.000
164	A	178	SER	0	0.043	0.026	51.948	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	GLY	0	0.012	0.015	47.948	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	180	THR	0	0.002	-0.014	44.272	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	GLU	-1	-0.788	-0.888	45.411	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	182	PRO	0	-0.034	-0.001	42.477	0.000	0.000	0.000	0.000	0.000	0.000
169	A	183	ILE	0	0.041	0.041	39.006	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	185	ARG	1	0.924	0.937	33.834	0.019	0.019	0.000	0.000	0.000	0.000
171	A	186	GLN	0	0.034	0.001	31.600	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	187	PRO	0	0.003	0.019	28.749	0.002	0.002	0.000	0.000	0.000	0.000
173	A	188	TYR	0	0.022	0.002	26.491	0.003	0.003	0.000	0.000	0.000	0.000
174	A	189	SER	0	-0.060	-0.049	26.757	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	190	TYR	0	0.012	-0.002	27.461	0.006	0.006	0.000	0.000	0.000	0.000
176	A	191	ASP	-1	-0.923	-0.959	22.364	-0.095	-0.095	0.000	0.000	0.000	0.000
177	A	192	PHE	0	-0.107	-0.046	23.151	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	193	PRO	0	-0.007	0.002	22.438	0.007	0.007	0.000	0.000	0.000	0.000
179	A	194	GLU	-1	-0.889	-0.941	25.321	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.952	-0.981	27.111	0.015	0.015	0.000	0.000	0.000	0.000
181	A	196	VAL	0	-0.077	-0.030	25.154	0.000	0.000	0.000	0.000	0.000	0.000
182	A	197	ALA	0	-0.029	-0.009	27.393	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)