FMO DATABASE

FMODB ID: YZL62

Calculation Name: 1FDP-A-Xray372

Preferred Name: Complement factor D

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1FDP

Chain ID: A

ChEMBL ID: CHEMBL2176771

UniProt ID: P00746

Base Structure: X-ray

Registration Date: 2023-09-20

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2455266.451627
FMO2-HF: Nuclear repulsion	2372020.896505
FMO2-HF: Total energy	-83245.555122
FMO2-MP2: Total energy	-83484.764338

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:17:LEU)

Summations of interaction energy for fragment #1(A:17:LEU)

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.
-1.814	0.796	-0.018	-1.222	-1.369	-0.001

Interaction energy analysis for fragmet #1(A:17:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.024

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	19	GLY	0	0.022	0.020	3.410	-1.099	1.218	-0.021	-1.178	-1.118	-0.001
4	A	20	ARG	1	0.890	0.945	5.481	-0.377	-0.377	0.000	0.000	0.000	0.000
5	A	21	GLU	-1	-0.904	-0.972	7.904	0.263	0.263	0.000	0.000	0.000	0.000
6	A	22	ALA	0	-0.018	0.000	8.137	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	23	GLU	-1	-0.867	-0.930	6.350	-0.120	-0.120	0.000	0.000	0.000	0.000
8	A	24	ALA	0	-0.061	-0.035	3.575	-0.103	0.070	0.004	-0.037	-0.140	0.000
9	A	25	HIS	0	0.004	0.001	5.726	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	26	ALA	0	-0.012	-0.019	9.079	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	27	ARG	1	0.821	0.897	10.076	0.210	0.210	0.000	0.000	0.000	0.000
12	A	28	PRO	0	0.014	0.019	8.769	0.035	0.035	0.000	0.000	0.000	0.000
13	A	29	TYR	0	0.051	0.031	11.539	0.040	0.040	0.000	0.000	0.000	0.000
14	A	30	MET	0	-0.047	-0.008	14.778	0.016	0.016	0.000	0.000	0.000	0.000
15	A	31	ALA	0	-0.002	-0.003	17.203	0.011	0.011	0.000	0.000	0.000	0.000
16	A	32	SER	0	-0.039	-0.032	19.978	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	33	VAL	0	0.030	0.007	22.471	0.012	0.012	0.000	0.000	0.000	0.000
18	A	34	GLN	0	-0.035	-0.034	23.884	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	35	LEU	0	0.045	0.021	27.791	0.005	0.005	0.000	0.000	0.000	0.000
20	A	36	ASN	0	-0.017	-0.016	31.393	0.000	0.000	0.000	0.000	0.000	0.000
21	A	38	GLY	0	0.022	0.024	28.636	0.000	0.000	0.000	0.000	0.000	0.000
22	A	39	ALA	0	-0.021	-0.003	28.363	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	40	HIS	0	-0.010	0.003	24.185	0.008	0.008	0.000	0.000	0.000	0.000
24	A	41	LEU	0	-0.016	0.008	27.262	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	42	CYS	0	-0.154	-0.070	27.541	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	43	GLY	0	0.015	0.010	23.344	0.003	0.003	0.000	0.000	0.000	0.000
27	A	44	GLY	0	0.060	0.034	22.039	0.006	0.006	0.000	0.000	0.000	0.000
28	A	45	VAL	0	-0.035	-0.015	18.086	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	46	LEU	0	-0.002	0.008	15.472	0.010	0.010	0.000	0.000	0.000	0.000
30	A	47	VAL	0	0.004	-0.005	18.002	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	48	ALA	0	0.000	-0.003	19.484	0.003	0.003	0.000	0.000	0.000	0.000
32	A	49	GLU	-1	-0.818	-0.904	17.021	0.192	0.192	0.000	0.000	0.000	0.000
33	A	50	GLN	0	-0.013	0.008	18.927	0.007	0.007	0.000	0.000	0.000	0.000
34	A	51	TRP	0	0.029	0.020	21.528	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	52	VAL	0	0.009	0.009	20.791	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	53	LEU	0	-0.016	0.001	22.906	0.001	0.001	0.000	0.000	0.000	0.000
37	A	54	SER	0	0.014	-0.023	24.024	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	55	ALA	0	0.022	0.010	26.755	0.001	0.001	0.000	0.000	0.000	0.000
39	A	56	ALA	0	-0.002	0.005	30.354	0.003	0.003	0.000	0.000	0.000	0.000
40	A	57	HIS	1	0.833	0.885	32.009	0.021	0.021	0.000	0.000	0.000	0.000
41	A	59	LEU	0	-0.040	-0.027	32.011	0.002	0.002	0.000	0.000	0.000	0.000
42	A	60	GLU	-1	-0.881	-0.936	34.778	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	61	ASP	-1	-0.938	-0.964	37.810	0.001	0.001	0.000	0.000	0.000	0.000
44	A	61	ALA	0	-0.023	-0.010	36.876	0.001	0.001	0.000	0.000	0.000	0.000
45	A	61	ALA	0	-0.021	-0.004	37.882	0.002	0.002	0.000	0.000	0.000	0.000
46	A	61	ASP	-1	-0.982	-1.007	39.458	0.020	0.020	0.000	0.000	0.000	0.000
47	A	62	GLY	0	-0.012	0.011	36.498	0.002	0.002	0.000	0.000	0.000	0.000
48	A	63	LYS	1	0.810	0.890	30.336	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	64	VAL	0	0.038	0.018	30.092	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	65	GLN	0	-0.101	-0.057	26.634	0.002	0.002	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.011	-0.004	21.951	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	67	LEU	0	-0.024	0.004	19.386	0.012	0.012	0.000	0.000	0.000	0.000
53	A	68	LEU	0	-0.008	-0.009	16.665	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	69	GLY	0	0.066	0.026	13.302	0.011	0.011	0.000	0.000	0.000	0.000
55	A	70	ALA	0	-0.028	-0.007	13.947	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	71	HIS	0	0.003	0.005	13.425	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	72	SER	0	-0.051	-0.052	15.430	0.010	0.010	0.000	0.000	0.000	0.000
58	A	73	LEU	0	-0.019	-0.009	18.320	0.015	0.015	0.000	0.000	0.000	0.000
59	A	74	SER	0	-0.052	-0.054	21.251	0.009	0.009	0.000	0.000	0.000	0.000
60	A	75	GLN	0	0.030	0.042	18.198	0.001	0.001	0.000	0.000	0.000	0.000
61	A	76	PRO	0	-0.004	0.000	18.787	0.009	0.009	0.000	0.000	0.000	0.000
62	A	77	GLU	-1	-0.698	-0.857	13.853	-0.108	-0.108	0.000	0.000	0.000	0.000
63	A	78	PRO	0	0.007	0.015	11.629	0.017	0.017	0.000	0.000	0.000	0.000
64	A	79	SER	0	-0.034	-0.032	10.918	0.033	0.033	0.000	0.000	0.000	0.000
65	A	80	LYS	1	0.765	0.895	12.965	0.033	0.033	0.000	0.000	0.000	0.000
66	A	81	ARG	1	0.855	0.913	16.419	-0.188	-0.188	0.000	0.000	0.000	0.000
67	A	82	LEU	0	-0.007	-0.001	18.825	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	83	TYR	0	0.000	0.000	18.123	0.020	0.020	0.000	0.000	0.000	0.000
69	A	84	ASP	-1	-0.742	-0.863	23.824	0.050	0.050	0.000	0.000	0.000	0.000
70	A	85	VAL	0	-0.018	-0.021	26.423	0.005	0.005	0.000	0.000	0.000	0.000
71	A	86	LEU	0	-0.045	-0.005	28.435	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.897	0.937	30.376	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.018	0.016	30.426	0.001	0.001	0.000	0.000	0.000	0.000
74	A	89	VAL	0	-0.027	-0.015	31.743	0.000	0.000	0.000	0.000	0.000	0.000
75	A	90	PRO	0	0.079	0.038	32.294	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	91	HIS	0	0.001	0.007	34.287	0.002	0.002	0.000	0.000	0.000	0.000
77	A	92	PRO	0	-0.027	-0.011	35.584	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	93	ASP	-1	-0.864	-0.929	39.053	0.002	0.002	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.123	-0.069	36.925	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	95	GLN	0	-0.028	-0.026	39.018	0.002	0.002	0.000	0.000	0.000	0.000
81	A	96	PRO	0	0.021	0.007	40.697	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	97	ASP	-1	-0.977	-0.969	41.737	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.038	-0.017	40.294	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	99	ILE	0	0.000	0.002	36.521	0.000	0.000	0.000	0.000	0.000	0.000
85	A	100	ASP	-1	-0.907	-0.954	36.662	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	101	HIS	0	0.030	0.006	35.300	0.001	0.001	0.000	0.000	0.000	0.000
87	A	102	ASP	-1	-0.722	-0.832	33.622	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	103	LEU	0	-0.079	-0.042	28.472	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	104	LEU	0	-0.002	0.002	29.575	0.004	0.004	0.000	0.000	0.000	0.000
90	A	105	LEU	0	-0.013	0.004	26.282	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	106	LEU	0	0.003	-0.004	26.226	0.002	0.002	0.000	0.000	0.000	0.000
92	A	107	GLN	0	0.026	0.015	25.711	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	108	LEU	0	0.030	0.002	20.885	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	109	SER	0	0.013	-0.006	24.916	0.001	0.001	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.866	-0.920	21.722	0.177	0.177	0.000	0.000	0.000	0.000
96	A	111	LYS	1	0.791	0.879	19.227	-0.195	-0.195	0.000	0.000	0.000	0.000
97	A	112	ALA	0	0.046	0.024	16.767	0.016	0.016	0.000	0.000	0.000	0.000
98	A	113	THR	0	-0.040	-0.025	13.499	0.012	0.012	0.000	0.000	0.000	0.000
99	A	114	LEU	0	-0.005	0.001	11.359	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	115	GLY	0	0.007	-0.001	8.226	0.140	0.140	0.000	0.000	0.000	0.000
101	A	118	PRO	0	-0.034	-0.009	4.582	-0.195	-0.075	-0.001	-0.007	-0.111	0.000
102	A	119	ALA	0	0.041	0.021	6.241	-0.196	-0.196	0.000	0.000	0.000	0.000
103	A	120	VAL	0	0.003	0.013	9.493	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	121	ARG	1	0.889	0.922	7.832	-0.160	-0.160	0.000	0.000	0.000	0.000
105	A	122	PRO	0	0.015	0.009	12.286	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	123	LEU	0	-0.009	0.003	14.010	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	124	PRO	0	-0.023	-0.012	14.977	0.013	0.013	0.000	0.000	0.000	0.000
108	A	124	TRP	0	0.033	0.017	18.179	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	125	GLN	0	0.008	-0.003	21.625	0.011	0.011	0.000	0.000	0.000	0.000
110	A	126	ARG	1	0.768	0.836	24.085	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	127	VAL	0	-0.054	-0.023	26.953	0.004	0.004	0.000	0.000	0.000	0.000
112	A	128	ASP	-1	-0.755	-0.860	29.100	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	129	ARG	1	0.942	0.969	30.430	0.038	0.038	0.000	0.000	0.000	0.000
114	A	129	ASP	-1	-0.801	-0.850	30.237	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	130	VAL	0	0.018	-0.001	26.263	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	131	ALA	0	0.015	0.010	28.818	0.003	0.003	0.000	0.000	0.000	0.000
117	A	132	PRO	0	0.021	0.007	29.692	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	133	GLY	0	-0.022	-0.002	30.711	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	134	THR	0	-0.057	-0.046	24.610	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	135	LEU	0	-0.027	-0.011	23.520	0.004	0.004	0.000	0.000	0.000	0.000
121	A	136	CYS	0	-0.027	0.000	20.456	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	137	ASP	-1	-0.807	-0.873	17.870	-0.159	-0.159	0.000	0.000	0.000	0.000
123	A	138	VAL	0	0.013	0.015	20.623	0.010	0.010	0.000	0.000	0.000	0.000
124	A	139	ALA	0	-0.002	-0.008	19.026	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.019	-0.002	20.998	0.013	0.013	0.000	0.000	0.000	0.000
126	A	141	TRP	0	-0.064	-0.037	18.081	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	142	GLY	0	-0.010	-0.001	23.963	0.008	0.008	0.000	0.000	0.000	0.000
128	A	152	PRO	0	0.025	-0.001	24.430	0.002	0.002	0.000	0.000	0.000	0.000
129	A	153	ASP	-1	-0.911	-0.920	22.700	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	154	SER	0	0.022	0.010	18.672	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	155	LEU	0	-0.035	0.007	15.745	0.003	0.003	0.000	0.000	0.000	0.000
132	A	156	GLN	0	-0.077	-0.042	18.752	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	157	HIS	0	-0.034	-0.040	17.487	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	158	VAL	0	-0.009	-0.001	20.669	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	159	LEU	0	0.008	0.014	19.416	0.002	0.002	0.000	0.000	0.000	0.000
136	A	160	LEU	0	-0.018	-0.015	22.838	0.005	0.005	0.000	0.000	0.000	0.000
137	A	161	PRO	0	-0.019	0.002	26.213	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	162	VAL	0	0.068	0.019	27.123	0.006	0.006	0.000	0.000	0.000	0.000
139	A	163	LEU	0	-0.068	-0.031	29.737	0.000	0.000	0.000	0.000	0.000	0.000
140	A	164	ASP	-1	-0.783	-0.865	33.580	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.839	0.870	34.560	0.034	0.034	0.000	0.000	0.000	0.000
142	A	166	ALA	0	0.004	0.018	37.961	0.002	0.002	0.000	0.000	0.000	0.000
143	A	167	THR	0	-0.064	-0.079	38.718	0.002	0.002	0.000	0.000	0.000	0.000
144	A	168	CYS	0	-0.060	-0.029	32.327	0.002	0.002	0.000	0.000	0.000	0.000
145	A	169	ASN	0	0.064	0.030	38.592	0.002	0.002	0.000	0.000	0.000	0.000
146	A	170	ARG	1	0.867	0.937	41.891	0.038	0.038	0.000	0.000	0.000	0.000
147	A	170	ARG	1	0.732	0.829	35.949	0.051	0.051	0.000	0.000	0.000	0.000
148	A	170	THR	0	-0.039	-0.032	39.768	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	171	HIS	0	-0.054	-0.041	42.434	0.002	0.002	0.000	0.000	0.000	0.000
150	A	172	HIS	0	-0.019	-0.013	45.018	0.001	0.001	0.000	0.000	0.000	0.000
151	A	173	ASP	-1	-0.808	-0.885	43.541	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	174	GLY	0	-0.019	0.006	44.580	0.002	0.002	0.000	0.000	0.000	0.000
153	A	175	ALA	0	0.012	0.013	41.301	0.001	0.001	0.000	0.000	0.000	0.000
154	A	176	ILE	0	-0.054	-0.032	36.745	0.000	0.000	0.000	0.000	0.000	0.000
155	A	177	THR	0	0.067	0.023	38.654	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.927	-0.971	37.500	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	179	ARG	1	0.915	0.963	34.756	0.007	0.007	0.000	0.000	0.000	0.000
158	A	180	LEU	0	0.010	0.026	33.431	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	181	MET	0	0.000	0.010	27.340	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	183	ALA	0	0.048	0.036	28.732	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	184	GLU	-1	-0.779	-0.863	30.589	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	185	SER	0	-0.035	-0.013	30.373	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	186	ASN	0	-0.068	-0.040	31.004	0.007	0.007	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.853	0.911	33.992	0.048	0.048	0.000	0.000	0.000	0.000
165	A	188	ARG	1	0.993	1.002	28.886	0.069	0.069	0.000	0.000	0.000	0.000
166	A	189	ASP	-1	-0.703	-0.849	29.337	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	190	SER	0	-0.044	-0.021	31.091	0.005	0.005	0.000	0.000	0.000	0.000
168	A	191	CYS	0	-0.097	-0.034	33.747	0.001	0.001	0.000	0.000	0.000	0.000
169	A	192	LYS	1	0.915	0.935	31.820	0.043	0.043	0.000	0.000	0.000	0.000
170	A	193	GLY	0	0.041	0.040	28.491	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	194	ASP	-1	-0.767	-0.858	24.972	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	195	SER	0	0.024	0.006	27.643	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	196	GLY	0	0.068	0.017	27.295	0.004	0.004	0.000	0.000	0.000	0.000
174	A	197	GLY	0	-0.035	0.001	23.775	0.000	0.000	0.000	0.000	0.000	0.000
175	A	198	PRO	0	-0.018	-0.009	20.228	0.003	0.003	0.000	0.000	0.000	0.000
176	A	199	LEU	0	0.004	0.000	23.110	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	200	VAL	0	0.009	-0.003	17.118	0.007	0.007	0.000	0.000	0.000	0.000
178	A	202	GLY	0	0.020	0.004	18.502	0.004	0.004	0.000	0.000	0.000	0.000
179	A	207	GLY	0	-0.013	0.000	15.588	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	208	VAL	0	-0.024	-0.003	16.210	0.010	0.010	0.000	0.000	0.000	0.000
181	A	209	LEU	0	-0.018	-0.016	19.122	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	210	GLU	-1	-0.826	-0.923	21.137	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	211	GLY	0	0.022	-0.001	24.592	0.007	0.007	0.000	0.000	0.000	0.000
184	A	212	VAL	0	-0.016	0.000	24.902	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	213	VAL	0	-0.076	-0.013	27.017	0.002	0.002	0.000	0.000	0.000	0.000
186	A	214	THR	0	0.075	0.012	29.227	0.003	0.003	0.000	0.000	0.000	0.000
187	A	215	SER	0	-0.040	-0.016	32.457	0.004	0.004	0.000	0.000	0.000	0.000
188	A	216	GLY	0	0.126	0.051	32.613	0.000	0.000	0.000	0.000	0.000	0.000
189	A	217	SER	0	-0.037	-0.010	34.728	0.002	0.002	0.000	0.000	0.000	0.000
190	A	218	ARG	1	0.892	0.927	30.106	0.029	0.029	0.000	0.000	0.000	0.000
191	A	219	VAL	0	-0.001	0.014	37.129	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	221	GLY	0	0.076	0.029	39.684	0.002	0.002	0.000	0.000	0.000	0.000
193	A	222	ASN	0	-0.004	-0.006	40.867	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	223	ARG	1	1.001	0.999	42.244	0.024	0.024	0.000	0.000	0.000	0.000
195	A	223	LYS	1	0.979	0.980	38.792	0.046	0.046	0.000	0.000	0.000	0.000
196	A	224	LYS	1	0.914	0.955	37.047	0.040	0.040	0.000	0.000	0.000	0.000
197	A	225	PRO	0	0.020	0.016	35.206	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	226	GLY	0	0.027	0.043	31.460	0.003	0.003	0.000	0.000	0.000	0.000
199	A	227	ILE	0	0.020	-0.007	32.478	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	228	TYR	0	0.003	0.008	26.854	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	229	THR	0	0.054	0.025	30.556	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	230	ARG	1	0.749	0.851	29.128	0.030	0.030	0.000	0.000	0.000	0.000
203	A	231	VAL	0	0.004	-0.005	24.571	0.004	0.004	0.000	0.000	0.000	0.000
204	A	232	ALA	0	0.019	0.016	28.010	0.005	0.005	0.000	0.000	0.000	0.000
205	A	233	SER	0	-0.038	-0.011	28.966	0.004	0.004	0.000	0.000	0.000	0.000
206	A	234	TYR	0	-0.045	-0.040	30.807	0.002	0.002	0.000	0.000	0.000	0.000
207	A	235	ALA	0	0.021	0.017	28.962	0.005	0.005	0.000	0.000	0.000	0.000
208	A	236	ALA	0	0.015	0.006	29.887	0.005	0.005	0.000	0.000	0.000	0.000
209	A	237	TRP	0	0.003	0.013	30.287	0.003	0.003	0.000	0.000	0.000	0.000
210	A	238	ILE	0	0.056	0.030	26.150	0.004	0.004	0.000	0.000	0.000	0.000
211	A	239	ASP	-1	-0.766	-0.854	27.665	0.025	0.025	0.000	0.000	0.000	0.000
212	A	240	SER	0	-0.119	-0.070	29.589	0.006	0.006	0.000	0.000	0.000	0.000
213	A	241	VAL	0	-0.007	0.002	29.921	0.003	0.003	0.000	0.000	0.000	0.000
214	A	242	LEU	0	-0.059	-0.031	24.325	0.006	0.006	0.000	0.000	0.000	0.000
215	A	243	ALA	0	-0.066	-0.016	27.605	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:LEU)