FMO DATABASE

FMODB ID: 52M9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2454068.658151
FMO2-HF: Nuclear repulsion	2370823.731221
FMO2-HF: Total energy	-83244.926931
FMO2-MP2: Total energy	-83484.254211

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.
-0.514	1.439	-0.021	-0.877	-1.055	0

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 : -0.033 / q_NPA : -0.030

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].
3	A	19	GLY	0	0.011	0.013	3.857	0.131	1.887	-0.020	-0.858	-0.878
4	A	20	ARG	1	0.896	0.937	6.398	-0.238	-0.238	0.000	0.000	0.000
5	A	21	GLU	-1	-0.950	-0.969	8.821	0.104	0.104	0.000	0.000	0.000
6	A	22	ALA	0	0.060	0.035	8.166	-0.072	-0.072	0.000	0.000	0.000
7	A	23	GLU	-1	-0.899	-0.946	6.759	-0.271	-0.271	0.000	0.000	0.000
8	A	24	ALA	0	-0.085	-0.041	3.967	-0.045	0.058	0.000	-0.015	-0.088
9	A	25	HIS	0	0.036	0.018	6.121	-0.030	-0.030	0.000	0.000	0.000
10	A	26	ALA	0	-0.028	-0.028	9.042	-0.005	-0.005	0.000	0.000	0.000
11	A	27	ARG	1	0.807	0.879	10.324	0.225	0.225	0.000	0.000	0.000
12	A	28	PRO	0	0.014	0.014	8.938	0.030	0.030	0.000	0.000	0.000
13	A	29	TYR	0	0.052	0.036	11.740	0.032	0.032	0.000	0.000	0.000
14	A	30	MET	0	-0.038	-0.004	14.782	0.017	0.017	0.000	0.000	0.000
15	A	31	ALA	0	-0.005	-0.001	17.168	0.007	0.007	0.000	0.000	0.000
16	A	32	SER	0	-0.041	-0.040	19.899	-0.005	-0.005	0.000	0.000	0.000
17	A	33	VAL	0	0.022	0.007	22.825	0.010	0.010	0.000	0.000	0.000
18	A	34	GLN	0	-0.023	-0.032	24.249	0.000	0.000	0.000	0.000	0.000
19	A	35	LEU	0	0.064	0.037	28.146	0.005	0.005	0.000	0.000	0.000
20	A	36	ASN	0	-0.025	-0.031	31.814	0.000	0.000	0.000	0.000	0.000
21	A	38	GLY	0	0.005	0.009	28.933	-0.001	-0.001	0.000	0.000	0.000
22	A	39	ALA	0	-0.012	0.013	28.475	-0.004	-0.004	0.000	0.000	0.000
23	A	40	HIS	0	-0.027	-0.009	24.401	0.007	0.007	0.000	0.000	0.000
24	A	41	LEU	0	-0.003	0.015	27.602	-0.001	-0.001	0.000	0.000	0.000
25	A	42	CYS	0	-0.145	-0.072	27.634	-0.006	-0.006	0.000	0.000	0.000
26	A	43	GLY	0	0.021	0.024	23.561	0.002	0.002	0.000	0.000	0.000
27	A	44	GLY	0	0.031	0.018	22.091	0.006	0.006	0.000	0.000	0.000
28	A	45	VAL	0	-0.010	-0.005	18.118	-0.010	-0.010	0.000	0.000	0.000
29	A	46	LEU	0	-0.012	0.011	15.351	0.010	0.010	0.000	0.000	0.000
30	A	47	VAL	0	0.001	-0.004	17.675	-0.008	-0.008	0.000	0.000	0.000
31	A	48	ALA	0	-0.005	-0.004	19.286	0.004	0.004	0.000	0.000	0.000
32	A	49	GLU	-1	-0.832	-0.908	17.006	0.159	0.159	0.000	0.000	0.000
33	A	50	GLN	0	-0.024	-0.016	18.967	0.003	0.003	0.000	0.000	0.000
34	A	51	TRP	0	0.039	0.033	21.779	-0.006	-0.006	0.000	0.000	0.000
35	A	52	VAL	0	0.010	0.006	20.740	-0.002	-0.002	0.000	0.000	0.000
36	A	53	LEU	0	-0.034	-0.005	22.787	0.002	0.002	0.000	0.000	0.000
37	A	54	SER	0	0.010	-0.021	24.127	-0.007	-0.007	0.000	0.000	0.000
38	A	55	ALA	0	0.026	0.010	26.746	0.001	0.001	0.000	0.000	0.000
39	A	56	ALA	0	-0.022	-0.013	30.250	0.002	0.002	0.000	0.000	0.000
40	A	57	HIS	1	0.817	0.879	31.903	0.026	0.026	0.000	0.000	0.000
41	A	59	LEU	0	-0.057	-0.028	31.916	0.001	0.001	0.000	0.000	0.000
42	A	60	GLU	-1	-0.864	-0.936	34.574	-0.007	-0.007	0.000	0.000	0.000
43	A	61	ASP	-1	-0.941	-0.966	37.740	-0.004	-0.004	0.000	0.000	0.000
44	A	61	ALA	0	0.007	0.020	36.863	0.000	0.000	0.000	0.000	0.000
45	A	61	ALA	0	-0.020	-0.013	37.745	0.001	0.001	0.000	0.000	0.000
46	A	61	ASP	-1	-0.979	-1.007	39.059	0.012	0.012	0.000	0.000	0.000
47	A	62	GLY	0	-0.052	-0.023	36.630	0.002	0.002	0.000	0.000	0.000
48	A	63	LYS	1	0.807	0.903	30.470	-0.035	-0.035	0.000	0.000	0.000
49	A	64	VAL	0	0.044	0.019	29.890	-0.003	-0.003	0.000	0.000	0.000
50	A	65	GLN	0	-0.097	-0.055	26.704	0.002	0.002	0.000	0.000	0.000
51	A	66	VAL	0	0.011	0.006	21.929	-0.008	-0.008	0.000	0.000	0.000
52	A	67	LEU	0	-0.017	0.003	20.012	0.010	0.010	0.000	0.000	0.000
53	A	68	LEU	0	-0.010	-0.014	16.763	-0.012	-0.012	0.000	0.000	0.000
54	A	69	GLY	0	0.072	0.025	13.701	0.010	0.010	0.000	0.000	0.000
55	A	70	ALA	0	-0.030	-0.007	14.244	-0.012	-0.012	0.000	0.000	0.000
56	A	71	HIS	0	0.002	0.005	13.464	-0.017	-0.017	0.000	0.000	0.000
57	A	72	SER	0	-0.036	-0.041	15.535	0.009	0.009	0.000	0.000	0.000
58	A	73	LEU	0	-0.040	-0.017	18.647	0.013	0.013	0.000	0.000	0.000
59	A	74	SER	0	-0.057	-0.058	21.636	0.008	0.008	0.000	0.000	0.000
60	A	75	GLN	0	0.008	0.011	18.792	-0.004	-0.004	0.000	0.000	0.000
61	A	76	PRO	0	-0.008	0.007	19.164	0.005	0.005	0.000	0.000	0.000
62	A	77	GLU	-1	-0.674	-0.840	14.234	-0.124	-0.124	0.000	0.000	0.000
63	A	78	PRO	0	0.012	0.016	11.822	0.019	0.019	0.000	0.000	0.000
64	A	79	SER	0	-0.031	-0.024	11.500	0.030	0.030	0.000	0.000	0.000
65	A	80	LYS	1	0.753	0.890	13.592	0.054	0.054	0.000	0.000	0.000
66	A	81	ARG	1	0.882	0.927	16.972	-0.138	-0.138	0.000	0.000	0.000
67	A	82	LEU	0	-0.022	-0.003	19.262	-0.010	-0.010	0.000	0.000	0.000
68	A	83	TYR	0	0.018	0.013	18.330	0.017	0.017	0.000	0.000	0.000
69	A	84	ASP	-1	-0.738	-0.862	24.004	0.036	0.036	0.000	0.000	0.000
70	A	85	VAL	0	-0.001	-0.012	26.833	0.004	0.004	0.000	0.000	0.000
71	A	86	LEU	0	-0.056	-0.001	28.574	0.000	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.879	0.922	30.400	-0.041	-0.041	0.000	0.000	0.000
73	A	88	ALA	0	0.033	0.017	30.541	0.000	0.000	0.000	0.000	0.000
74	A	89	VAL	0	-0.028	-0.026	31.356	0.000	0.000	0.000	0.000	0.000
75	A	90	PRO	0	0.068	0.038	32.219	-0.002	-0.002	0.000	0.000	0.000
76	A	91	HIS	0	0.009	0.011	33.926	0.002	0.002	0.000	0.000	0.000
77	A	92	PRO	0	-0.031	-0.019	35.349	0.000	0.000	0.000	0.000	0.000
78	A	93	ASP	-1	-0.910	-0.966	38.589	-0.001	-0.001	0.000	0.000	0.000
79	A	94	SER	0	-0.099	-0.033	36.728	-0.002	-0.002	0.000	0.000	0.000
80	A	95	GLN	0	-0.002	-0.017	38.800	0.002	0.002	0.000	0.000	0.000
81	A	96	PRO	0	0.046	0.024	40.312	-0.002	-0.002	0.000	0.000	0.000
82	A	97	ASP	-1	-1.021	-1.009	41.365	-0.014	-0.014	0.000	0.000	0.000
83	A	98	THR	0	-0.014	0.007	40.262	-0.001	-0.001	0.000	0.000	0.000
84	A	99	ILE	0	-0.015	-0.003	36.682	0.000	0.000	0.000	0.000	0.000
85	A	100	ASP	-1	-0.951	-0.979	36.683	-0.019	-0.019	0.000	0.000	0.000
86	A	101	HIS	0	0.031	0.008	35.178	0.001	0.001	0.000	0.000	0.000
87	A	102	ASP	-1	-0.705	-0.816	33.713	-0.017	-0.017	0.000	0.000	0.000
88	A	103	LEU	0	-0.060	-0.025	28.693	-0.003	-0.003	0.000	0.000	0.000
89	A	104	LEU	0	0.002	0.005	29.544	0.004	0.004	0.000	0.000	0.000
90	A	105	LEU	0	-0.022	0.003	26.154	-0.002	-0.002	0.000	0.000	0.000
91	A	106	LEU	0	0.003	0.005	26.196	0.003	0.003	0.000	0.000	0.000
92	A	107	GLN	0	0.026	0.024	25.761	-0.003	-0.003	0.000	0.000	0.000
93	A	108	LEU	0	0.020	-0.003	21.121	-0.002	-0.002	0.000	0.000	0.000
94	A	109	SER	0	0.033	-0.005	25.243	0.002	0.002	0.000	0.000	0.000
95	A	110	GLU	-1	-0.882	-0.931	21.984	0.141	0.141	0.000	0.000	0.000
96	A	111	LYS	1	0.812	0.891	19.615	-0.159	-0.159	0.000	0.000	0.000
97	A	112	ALA	0	0.037	0.021	17.106	0.011	0.011	0.000	0.000	0.000
98	A	113	THR	0	-0.033	-0.018	13.458	0.011	0.011	0.000	0.000	0.000
99	A	114	LEU	0	-0.009	-0.002	11.600	-0.023	-0.023	0.000	0.000	0.000
100	A	115	GLY	0	-0.001	-0.013	8.285	0.117	0.117	0.000	0.000	0.000
101	A	118	PRO	0	-0.031	-0.022	4.738	-0.166	-0.072	-0.001	-0.004	-0.089
102	A	119	ALA	0	0.064	0.036	6.588	-0.127	-0.127	0.000	0.000	0.000
103	A	120	VAL	0	0.004	0.013	9.910	-0.008	-0.008	0.000	0.000	0.000
104	A	121	ARG	1	0.903	0.939	7.749	-0.079	-0.079	0.000	0.000	0.000
105	A	122	PRO	0	0.015	0.003	12.112	-0.028	-0.028	0.000	0.000	0.000
106	A	123	LEU	0	-0.002	0.005	13.906	-0.012	-0.012	0.000	0.000	0.000
107	A	124	PRO	0	-0.033	-0.016	14.709	0.012	0.012	0.000	0.000	0.000
108	A	124	TRP	0	0.028	0.012	17.946	-0.016	-0.016	0.000	0.000	0.000
109	A	125	GLN	0	-0.005	-0.009	21.438	0.011	0.011	0.000	0.000	0.000
110	A	126	ARG	1	0.781	0.850	23.757	0.002	0.002	0.000	0.000	0.000
111	A	127	VAL	0	-0.058	-0.027	26.239	0.004	0.004	0.000	0.000	0.000
112	A	128	ASP	-1	-0.779	-0.878	28.423	-0.030	-0.030	0.000	0.000	0.000
113	A	129	ARG	1	0.935	0.964	29.943	0.040	0.040	0.000	0.000	0.000
114	A	129	ASP	-1	-0.796	-0.856	29.739	-0.043	-0.043	0.000	0.000	0.000
115	A	130	VAL	0	0.010	0.008	26.091	-0.003	-0.003	0.000	0.000	0.000
116	A	131	ALA	0	0.004	-0.003	28.459	0.002	0.002	0.000	0.000	0.000
117	A	132	PRO	0	0.046	0.021	29.276	-0.005	-0.005	0.000	0.000	0.000
118	A	133	GLY	0	-0.043	-0.019	30.404	-0.001	-0.001	0.000	0.000	0.000
119	A	134	THR	0	-0.056	-0.045	24.367	-0.009	-0.009	0.000	0.000	0.000
120	A	135	LEU	0	-0.026	-0.012	23.492	0.004	0.004	0.000	0.000	0.000
121	A	136	CYS	0	-0.016	-0.005	20.442	-0.015	-0.015	0.000	0.000	0.000
122	A	137	ASP	-1	-0.795	-0.861	18.052	-0.167	-0.167	0.000	0.000	0.000
123	A	138	VAL	0	0.023	0.025	20.494	0.009	0.009	0.000	0.000	0.000
124	A	139	ALA	0	0.002	-0.011	18.882	-0.009	-0.009	0.000	0.000	0.000
125	A	140	GLY	0	0.021	-0.005	20.858	0.013	0.013	0.000	0.000	0.000
126	A	141	TRP	0	-0.079	-0.031	18.136	-0.005	-0.005	0.000	0.000	0.000
127	A	142	GLY	0	-0.010	-0.002	23.887	0.008	0.008	0.000	0.000	0.000
128	A	152	PRO	0	0.010	-0.007	24.568	0.002	0.002	0.000	0.000	0.000
129	A	153	ASP	-1	-0.898	-0.911	22.874	-0.080	-0.080	0.000	0.000	0.000
130	A	154	SER	0	0.018	-0.002	18.868	-0.005	-0.005	0.000	0.000	0.000
131	A	155	LEU	0	-0.036	0.015	16.091	0.006	0.006	0.000	0.000	0.000
132	A	156	GLN	0	-0.082	-0.051	18.902	-0.018	-0.018	0.000	0.000	0.000
133	A	157	HIS	0	-0.035	-0.037	17.341	-0.011	-0.011	0.000	0.000	0.000
134	A	158	VAL	0	-0.010	0.003	20.657	-0.006	-0.006	0.000	0.000	0.000
135	A	159	LEU	0	-0.001	0.009	19.398	0.003	0.003	0.000	0.000	0.000
136	A	160	LEU	0	-0.007	-0.011	22.953	0.004	0.004	0.000	0.000	0.000
137	A	161	PRO	0	-0.009	0.007	26.112	-0.001	-0.001	0.000	0.000	0.000
138	A	162	VAL	0	0.041	0.016	27.149	0.005	0.005	0.000	0.000	0.000
139	A	163	LEU	0	-0.048	-0.015	29.799	0.000	0.000	0.000	0.000	0.000
140	A	164	ASP	-1	-0.789	-0.864	33.608	-0.045	-0.045	0.000	0.000	0.000
141	A	165	ARG	1	0.831	0.849	34.323	0.037	0.037	0.000	0.000	0.000
142	A	166	ALA	0	0.008	0.018	37.789	0.002	0.002	0.000	0.000	0.000
143	A	167	THR	0	-0.094	-0.086	38.347	0.002	0.002	0.000	0.000	0.000
144	A	168	CYS	0	-0.034	-0.022	32.484	0.002	0.002	0.000	0.000	0.000
145	A	169	ASN	0	0.049	0.019	38.692	0.002	0.002	0.000	0.000	0.000
146	A	170	ARG	1	0.934	0.974	41.806	0.038	0.038	0.000	0.000	0.000
147	A	170	ARG	1	0.739	0.835	36.220	0.053	0.053	0.000	0.000	0.000
148	A	170	THR	0	-0.058	-0.023	39.559	-0.002	-0.002	0.000	0.000	0.000
149	A	171	HIS	0	-0.048	-0.034	42.277	0.002	0.002	0.000	0.000	0.000
150	A	172	HIS	0	-0.051	-0.023	44.805	0.001	0.001	0.000	0.000	0.000
151	A	173	ASP	-1	-0.781	-0.893	43.623	-0.026	-0.026	0.000	0.000	0.000
152	A	174	GLY	0	-0.039	-0.015	44.347	0.001	0.001	0.000	0.000	0.000
153	A	175	ALA	0	0.016	0.028	41.175	0.001	0.001	0.000	0.000	0.000
154	A	176	ILE	0	-0.066	-0.040	36.893	-0.001	-0.001	0.000	0.000	0.000
155	A	177	THR	0	0.094	0.047	38.420	0.000	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.935	-0.973	37.052	-0.023	-0.023	0.000	0.000	0.000
157	A	179	ARG	1	0.916	0.949	34.568	0.012	0.012	0.000	0.000	0.000
158	A	180	LEU	0	-0.005	0.018	33.432	-0.001	-0.001	0.000	0.000	0.000
159	A	181	MET	0	0.000	0.004	27.316	-0.001	-0.001	0.000	0.000	0.000
160	A	183	ALA	0	0.050	0.042	28.682	-0.003	-0.003	0.000	0.000	0.000
161	A	184	GLU	-1	-0.793	-0.867	30.691	-0.057	-0.057	0.000	0.000	0.000
162	A	185	SER	0	-0.027	-0.015	30.641	-0.001	-0.001	0.000	0.000	0.000
163	A	186	ASN	0	-0.072	-0.041	30.709	0.007	0.007	0.000	0.000	0.000
164	A	187	ARG	1	0.863	0.911	33.827	0.050	0.050	0.000	0.000	0.000
165	A	188	ARG	1	1.024	1.018	29.293	0.071	0.071	0.000	0.000	0.000
166	A	189	ASP	-1	-0.701	-0.840	29.284	-0.074	-0.074	0.000	0.000	0.000
167	A	190	SER	0	-0.045	-0.020	31.420	0.004	0.004	0.000	0.000	0.000
168	A	191	CYS	0	-0.106	-0.061	33.743	0.001	0.001	0.000	0.000	0.000
169	A	192	LYS	1	0.859	0.915	31.910	0.048	0.048	0.000	0.000	0.000
170	A	193	GLY	0	0.015	0.030	28.747	-0.003	-0.003	0.000	0.000	0.000
171	A	194	ASP	-1	-0.761	-0.861	24.895	-0.045	-0.045	0.000	0.000	0.000
172	A	195	SER	0	0.067	0.017	27.597	-0.001	-0.001	0.000	0.000	0.000
173	A	196	GLY	0	0.057	0.026	27.417	0.004	0.004	0.000	0.000	0.000
174	A	197	GLY	0	-0.043	-0.003	23.903	0.000	0.000	0.000	0.000	0.000
175	A	198	PRO	0	-0.001	0.007	20.123	0.003	0.003	0.000	0.000	0.000
176	A	199	LEU	0	-0.027	-0.015	22.984	-0.008	-0.008	0.000	0.000	0.000
177	A	200	VAL	0	0.009	-0.007	16.996	0.007	0.007	0.000	0.000	0.000
178	A	202	GLY	0	0.034	0.013	18.441	0.005	0.005	0.000	0.000	0.000
179	A	207	GLY	0	-0.026	-0.013	15.391	-0.003	-0.003	0.000	0.000	0.000
180	A	208	VAL	0	-0.015	0.003	16.126	0.009	0.009	0.000	0.000	0.000
181	A	209	LEU	0	-0.023	-0.017	18.889	-0.004	-0.004	0.000	0.000	0.000
182	A	210	GLU	-1	-0.833	-0.932	20.958	-0.051	-0.051	0.000	0.000	0.000
183	A	211	GLY	0	0.016	-0.003	24.364	0.007	0.007	0.000	0.000	0.000
184	A	212	VAL	0	-0.011	0.006	24.813	-0.005	-0.005	0.000	0.000	0.000
185	A	213	VAL	0	-0.082	-0.015	27.023	0.003	0.003	0.000	0.000	0.000
186	A	214	THR	0	0.065	0.013	29.292	0.003	0.003	0.000	0.000	0.000
187	A	215	SER	0	-0.026	-0.019	32.362	0.003	0.003	0.000	0.000	0.000
188	A	216	GLY	0	0.106	0.043	32.496	-0.001	-0.001	0.000	0.000	0.000
189	A	217	SER	0	-0.045	-0.014	34.630	0.002	0.002	0.000	0.000	0.000
190	A	218	ARG	1	0.952	0.961	30.517	0.034	0.034	0.000	0.000	0.000
191	A	219	VAL	0	-0.016	0.010	37.557	-0.001	-0.001	0.000	0.000	0.000
192	A	221	GLY	0	0.077	0.037	39.915	0.002	0.002	0.000	0.000	0.000
193	A	222	ASN	0	0.003	-0.005	41.108	-0.004	-0.004	0.000	0.000	0.000
194	A	223	ARG	1	0.997	0.988	42.493	0.026	0.026	0.000	0.000	0.000
195	A	223	LYS	1	0.962	0.980	39.064	0.048	0.048	0.000	0.000	0.000
196	A	224	LYS	1	0.931	0.963	37.185	0.042	0.042	0.000	0.000	0.000
197	A	225	PRO	0	0.019	0.018	35.236	-0.003	-0.003	0.000	0.000	0.000
198	A	226	GLY	0	0.029	0.031	31.698	0.003	0.003	0.000	0.000	0.000
199	A	227	ILE	0	0.025	0.004	32.677	-0.002	-0.002	0.000	0.000	0.000
200	A	228	TYR	0	-0.006	-0.007	26.704	-0.001	-0.001	0.000	0.000	0.000
201	A	229	THR	0	0.081	0.037	30.330	0.000	0.000	0.000	0.000	0.000
202	A	230	ARG	1	0.774	0.869	28.942	0.032	0.032	0.000	0.000	0.000
203	A	231	VAL	0	0.023	-0.004	24.432	0.005	0.005	0.000	0.000	0.000
204	A	232	ALA	0	0.021	0.020	27.514	0.005	0.005	0.000	0.000	0.000
205	A	233	SER	0	-0.010	0.014	28.638	0.004	0.004	0.000	0.000	0.000
206	A	234	TYR	0	-0.060	-0.051	30.699	0.002	0.002	0.000	0.000	0.000
207	A	235	ALA	0	0.036	0.014	28.936	0.004	0.004	0.000	0.000	0.000
208	A	236	ALA	0	0.023	0.014	29.903	0.004	0.004	0.000	0.000	0.000
209	A	237	TRP	0	0.036	0.030	30.157	0.003	0.003	0.000	0.000	0.000
210	A	238	ILE	0	0.065	0.037	25.907	0.004	0.004	0.000	0.000	0.000
211	A	239	ASP	-1	-0.776	-0.851	27.325	0.017	0.017	0.000	0.000	0.000
212	A	240	SER	0	-0.131	-0.086	29.185	0.005	0.005	0.000	0.000	0.000
213	A	241	VAL	0	-0.008	-0.006	29.563	0.004	0.004	0.000	0.000	0.000
214	A	242	LEU	0	-0.069	-0.034	24.155	0.005	0.005	0.000	0.000	0.000
215	A	243	ALA	0	-0.058	-0.008	27.561	0.008	0.008	0.000	0.000	0.000

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