FMO DATABASE

FMODB ID: 5214Z

Calculation Name: 3F1C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F1C

Chain ID: A

ChEMBL ID:

UniProt ID: Q720Y7

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2987518.682576
FMO2-HF: Nuclear repulsion	2894369.13579
FMO2-HF: Total energy	-93149.546786
FMO2-MP2: Total energy	-93421.374077

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-9.738	-4.215	4.1	-4.252	-5.373	-0.02

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.021

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	2	ILE	0	-0.011	-0.010	3.767	-1.408	0.169	-0.010	-0.689	-0.879	0.004
4	A	3	TYR	0	0.024	0.008	6.203	0.918	0.918	0.000	0.000	0.000	0.000
5	A	4	ALA	0	-0.010	-0.002	9.647	0.041	0.041	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.028	-0.040	12.894	0.013	0.013	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.008	0.009	15.864	0.030	0.030	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.030	0.015	17.891	0.026	0.026	0.000	0.000	0.000	0.000
9	A	8	ALA	0	-0.040	-0.026	21.830	0.015	0.015	0.000	0.000	0.000	0.000
10	A	9	GLY	0	-0.056	-0.027	25.625	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.098	0.067	24.252	0.002	0.002	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.972	0.964	25.295	0.125	0.125	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.062	0.048	28.695	0.001	0.001	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.041	-0.046	32.232	0.003	0.003	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.927	0.950	35.598	0.085	0.085	0.000	0.000	0.000	0.000
16	A	15	MET	0	-0.021	0.050	33.190	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.045	0.006	37.554	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.025	-0.020	32.551	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.056	0.034	35.370	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.070	-0.032	36.152	0.002	0.002	0.000	0.000	0.000	0.000
21	A	20	MET	0	0.014	0.017	34.381	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	21	PRO	0	-0.022	0.002	29.669	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.932	0.945	31.710	0.104	0.104	0.000	0.000	0.000	0.000
24	A	23	GLN	0	0.071	0.041	26.722	0.011	0.011	0.000	0.000	0.000	0.000
25	A	24	PHE	0	0.005	-0.001	29.033	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.003	0.006	31.977	0.008	0.008	0.000	0.000	0.000	0.000
27	A	26	PRO	0	-0.026	-0.013	33.284	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.002	0.011	31.036	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.011	-0.014	33.677	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.028	0.021	35.176	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.823	0.904	28.032	0.145	0.145	0.000	0.000	0.000	0.000
32	A	31	PRO	0	-0.005	0.004	30.378	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.007	0.004	28.029	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.020	-0.005	23.476	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.003	0.009	24.889	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.025	-0.014	24.972	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.049	-0.034	21.557	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.031	0.012	20.344	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.780	-0.880	19.911	-0.193	-0.193	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.797	0.895	19.558	0.194	0.194	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.021	0.010	14.702	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	41	ILE	0	0.005	0.013	15.430	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.072	-0.037	17.026	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.019	-0.014	12.033	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.006	-0.013	11.950	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.748	0.839	7.053	0.478	0.478	0.000	0.000	0.000	0.000
47	A	46	PHE	0	-0.015	0.004	7.667	-0.379	-0.379	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.775	-0.882	6.667	-1.921	-1.921	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.832	0.881	9.930	0.607	0.607	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.028	-0.016	12.518	-0.130	-0.130	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.014	0.016	13.420	0.094	0.094	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.030	-0.026	17.000	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	SER	0	0.011	0.019	20.113	0.009	0.009	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.045	-0.039	21.975	0.010	0.010	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.026	0.018	25.747	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.890	0.926	28.501	0.112	0.112	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.860	-0.944	29.464	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	57	TRP	0	-0.021	-0.026	30.351	0.005	0.005	0.000	0.000	0.000	0.000
59	A	58	MET	0	-0.017	0.016	24.379	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.002	-0.006	28.003	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	60	HIS	0	-0.006	0.005	30.294	0.002	0.002	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.011	-0.020	26.285	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.756	-0.879	23.758	-0.196	-0.196	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.846	-0.922	27.044	-0.103	-0.103	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.068	-0.043	29.238	0.015	0.015	0.000	0.000	0.000	0.000
66	A	65	ILE	0	0.001	-0.006	23.404	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.861	0.918	22.261	0.187	0.187	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.843	0.944	27.018	0.117	0.117	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.070	-0.041	28.120	0.009	0.009	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.014	-0.010	22.204	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.004	-0.006	24.500	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.794	-0.876	17.807	-0.320	-0.320	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.838	-0.928	17.328	-0.245	-0.245	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.702	0.851	12.915	0.517	0.517	0.000	0.000	0.000	0.000
75	A	74	ILE	0	-0.004	0.018	16.543	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.006	0.006	16.969	0.041	0.041	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.033	-0.002	19.534	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.027	-0.011	17.395	0.014	0.014	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.766	-0.882	21.525	-0.127	-0.127	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.020	-0.012	22.405	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.022	0.003	23.992	0.011	0.011	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.940	-0.974	25.865	-0.135	-0.135	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.772	-0.876	24.577	-0.186	-0.186	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.784	0.885	20.505	0.243	0.243	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.032	-0.039	20.361	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.926	-0.956	20.083	-0.184	-0.184	0.000	0.000	0.000	0.000
87	A	86	THR	0	-0.012	-0.012	20.624	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.008	0.015	15.272	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	88	MET	0	-0.054	-0.010	16.251	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.063	-0.026	17.273	0.005	0.005	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.019	0.016	15.620	0.010	0.010	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.020	0.007	11.772	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.898	0.929	13.222	0.235	0.235	0.000	0.000	0.000	0.000
94	A	93	PHE	0	-0.018	-0.004	15.019	0.047	0.047	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.029	0.023	9.031	0.053	0.053	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.843	-0.928	11.650	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.882	0.937	12.714	0.174	0.174	0.000	0.000	0.000	0.000
98	A	97	THR	0	-0.089	-0.051	14.427	0.051	0.051	0.000	0.000	0.000	0.000
99	A	98	TYR	0	-0.059	-0.040	10.263	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.007	0.026	10.313	0.168	0.168	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.050	-0.023	7.284	-0.115	-0.115	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.019	-0.045	2.827	-0.742	0.018	0.071	-0.297	-0.533	-0.001
103	A	102	ASP	-1	-0.873	-0.948	5.680	-0.578	-0.578	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.875	-0.917	2.251	-2.389	-2.426	2.629	-1.265	-1.327	-0.005
105	A	104	ASP	-1	-0.819	-0.862	2.588	-5.931	-3.371	1.334	-1.849	-2.046	-0.018
106	A	105	ILE	0	-0.022	-0.008	3.895	1.202	1.381	0.004	-0.021	-0.162	0.000
107	A	106	ILE	0	-0.025	-0.020	6.089	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.009	0.007	9.620	0.150	0.150	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.044	-0.028	12.235	0.068	0.068	0.000	0.000	0.000	0.000
110	A	109	HIS	0	0.092	0.031	15.605	0.027	0.027	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.788	-0.886	18.859	-0.210	-0.210	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.026	-0.012	22.674	0.005	0.005	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.063	-0.029	24.040	0.011	0.011	0.000	0.000	0.000	0.000
114	A	113	ARG	1	0.857	0.952	23.094	0.216	0.216	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.039	0.025	23.894	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	115	PHE	0	-0.051	-0.031	25.599	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.069	0.052	18.834	0.013	0.013	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.009	-0.016	21.298	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	HIS	0	0.071	0.020	17.790	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.731	0.839	16.685	0.134	0.134	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.026	0.013	17.054	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	121	ILE	0	-0.004	0.004	13.288	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.782	-0.870	12.273	-0.535	-0.535	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.804	-0.899	12.238	-0.177	-0.177	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.046	-0.028	12.888	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.002	0.005	7.387	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.780	-0.865	8.088	-0.140	-0.140	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.011	0.004	9.568	0.093	0.093	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.035	-0.025	8.284	0.033	0.033	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.007	-0.011	3.135	-0.639	-0.155	0.072	-0.131	-0.426	0.000
131	A	130	GLU	-1	-0.877	-0.896	6.529	0.095	0.095	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.044	-0.025	10.038	0.008	0.008	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.028	0.019	8.995	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.006	-0.017	9.899	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.021	0.010	12.314	0.054	0.054	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.762	-0.876	14.938	-0.274	-0.274	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.029	-0.012	17.994	0.018	0.018	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.020	-0.001	19.870	0.009	0.009	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.060	-0.023	23.426	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.855	-0.932	26.655	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.038	-0.011	29.670	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.018	0.005	32.246	0.007	0.007	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.918	-0.952	34.629	-0.078	-0.078	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.030	-0.031	36.282	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.036	0.023	33.503	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.010	-0.003	36.996	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.920	-0.950	35.667	-0.074	-0.074	0.000	0.000	0.000	0.000
148	A	147	SER	0	-0.005	-0.038	39.435	0.004	0.004	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.014	-0.019	40.791	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	ASN	0	-0.021	-0.015	41.793	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	HIS	0	-0.090	-0.048	39.741	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.921	-0.935	44.321	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.031	-0.026	47.025	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	ILE	0	-0.015	0.012	43.285	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.051	-0.032	41.480	0.002	0.002	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.826	-0.906	39.278	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.089	-0.052	40.258	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	PRO	0	0.043	0.032	35.731	0.002	0.002	0.000	0.000	0.000	0.000
159	A	158	VAL	0	-0.011	-0.002	35.112	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.862	0.911	34.998	0.065	0.065	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.839	-0.908	33.058	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	161	HIS	0	-0.048	-0.028	30.592	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.066	-0.008	30.284	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	163	TYR	0	-0.004	-0.004	26.752	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.072	-0.042	28.159	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.052	0.031	24.604	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	166	GLN	0	-0.078	-0.062	22.931	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.034	0.000	19.715	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	PRO	0	-0.003	-0.023	15.803	0.031	0.031	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.027	0.007	16.426	0.033	0.033	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.012	-0.003	11.093	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	171	PHE	0	0.016	-0.004	10.744	0.092	0.092	0.000	0.000	0.000	0.000
173	A	172	ASN	0	0.036	0.019	5.847	0.005	0.005	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.062	-0.022	7.216	0.372	0.372	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.843	0.904	8.462	0.453	0.453	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.850	0.905	10.509	0.432	0.432	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.031	0.016	12.253	0.085	0.085	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.008	-0.008	13.691	0.074	0.074	0.000	0.000	0.000	0.000
179	A	178	ASN	0	-0.005	-0.006	14.088	0.074	0.074	0.000	0.000	0.000	0.000
180	A	179	HIS	0	-0.039	-0.036	15.506	0.046	0.046	0.000	0.000	0.000	0.000
181	A	180	TYR	0	0.025	-0.001	18.044	0.032	0.032	0.000	0.000	0.000	0.000
182	A	181	GLN	0	0.003	-0.024	19.248	0.047	0.047	0.000	0.000	0.000	0.000
183	A	182	ASN	0	0.012	0.019	20.111	0.030	0.030	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.056	0.001	22.578	0.018	0.018	0.000	0.000	0.000	0.000
185	A	184	THR	0	-0.005	-0.017	25.404	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.039	0.008	28.558	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.800	-0.906	29.783	-0.096	-0.096	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.913	0.961	27.686	0.093	0.093	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.851	0.933	23.371	0.142	0.142	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.065	-0.025	26.887	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	190	ILE	0	-0.040	-0.015	29.858	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.083	-0.034	24.900	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	THR	0	0.013	-0.001	24.699	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.804	-0.887	21.627	-0.233	-0.233	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.070	0.035	17.496	0.008	0.008	0.000	0.000	0.000	0.000
196	A	195	CYS	0	-0.036	-0.020	18.025	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.965	0.980	19.202	0.139	0.139	0.000	0.000	0.000	0.000
198	A	197	ILE	0	-0.032	-0.017	19.377	0.014	0.014	0.000	0.000	0.000	0.000
199	A	198	CYS	0	-0.034	-0.009	16.183	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.024	0.019	18.397	0.015	0.015	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.083	-0.050	21.026	0.018	0.018	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.057	-0.018	19.230	0.014	0.014	0.000	0.000	0.000	0.000
203	A	202	GLY	0	-0.032	-0.010	20.755	0.007	0.007	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.808	-0.881	14.777	-0.257	-0.257	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.902	-0.945	16.646	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.087	-0.038	15.976	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	206	LYS	1	0.831	0.909	14.585	0.108	0.108	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.009	-0.001	17.023	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	208	VAL	0	0.004	0.004	15.457	0.015	0.015	0.000	0.000	0.000	0.000
210	A	209	LYS	1	0.886	0.955	18.814	0.121	0.121	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.088	0.029	21.385	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.851	-0.913	23.102	-0.116	-0.116	0.000	0.000	0.000	0.000
213	A	212	ILE	0	0.056	0.035	26.303	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	213	PHE	0	0.026	0.006	26.150	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	ASN	0	-0.048	-0.029	22.371	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.006	-0.003	26.516	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.915	0.972	26.143	0.164	0.164	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.006	-0.012	28.681	0.011	0.011	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.074	-0.056	30.853	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.026	-0.018	33.265	0.008	0.008	0.000	0.000	0.000	0.000
221	A	220	PRO	0	0.019	-0.016	36.805	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	221	TYR	0	0.037	0.032	36.610	0.003	0.003	0.000	0.000	0.000	0.000
223	A	222	ASP	-1	-0.700	-0.832	33.272	-0.110	-0.110	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.010	0.002	34.652	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.888	0.937	35.997	0.075	0.075	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.047	0.024	34.177	0.002	0.002	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.012	-0.005	32.690	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.041	-0.030	34.082	0.004	0.004	0.000	0.000	0.000	0.000
229	A	228	ALA	0	0.018	0.013	37.073	0.002	0.002	0.000	0.000	0.000	0.000
230	A	229	ILE	0	0.037	0.026	31.095	0.001	0.001	0.000	0.000	0.000	0.000
231	A	230	ILE	0	-0.046	-0.018	31.653	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	231	GLN	0	-0.018	-0.016	33.970	0.002	0.002	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.953	-0.974	34.501	-0.081	-0.081	0.000	0.000	0.000	0.000
234	A	233	ARG	1	0.865	0.950	28.575	0.119	0.119	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.041	0.003	33.403	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)