FMO DATABASE

FMODB ID: K94J3

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	OptH
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	-2978134.577274
FMO2-HF: Nuclear repulsion	2884986.978885
FMO2-HF: Total energy	-93147.598388
FMO2-MP2: Total energy	-93419.35715

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.
-9.023	-4	3.239	-3.84	-4.422	-0.017

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 : -0.052 / q_NPA : -0.027

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	-0.002	-0.002	3.818	-0.562	0.997	-0.019	-0.650	-0.890	0.003
4	A	3	TYR	0	0.010	0.012	6.155	0.800	0.800	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.007	0.008	9.566	0.056	0.056	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.031	-0.033	12.810	0.014	0.014	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.010	0.000	15.741	0.034	0.034	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.004	-0.002	18.014	0.027	0.027	0.000	0.000	0.000	0.000
9	A	8	ALA	0	-0.023	-0.009	21.713	0.013	0.013	0.000	0.000	0.000	0.000
10	A	9	GLY	0	-0.040	-0.008	25.496	0.001	0.001	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.083	0.035	24.456	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.980	0.960	25.469	0.120	0.120	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.054	0.037	28.882	0.000	0.000	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.056	-0.056	32.246	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.920	0.946	35.823	0.078	0.078	0.000	0.000	0.000	0.000
16	A	15	MET	0	0.047	0.069	33.276	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.035	-0.002	37.882	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.013	-0.024	33.661	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.054	0.047	35.552	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.081	-0.046	35.788	0.001	0.001	0.000	0.000	0.000	0.000
21	A	20	MET	0	0.016	0.031	34.350	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	21	PRO	0	0.002	0.006	29.612	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.920	0.931	31.468	0.105	0.105	0.000	0.000	0.000	0.000
24	A	23	GLN	0	0.069	0.028	26.152	0.010	0.010	0.000	0.000	0.000	0.000
25	A	24	PHE	0	0.008	0.002	28.292	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.010	0.004	31.736	0.008	0.008	0.000	0.000	0.000	0.000
27	A	26	PRO	0	-0.014	-0.008	32.843	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.003	0.011	30.644	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.014	-0.016	33.473	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.020	0.012	35.193	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.897	0.967	28.676	0.144	0.144	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.032	0.020	29.894	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.016	0.004	27.677	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.018	-0.012	23.163	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.001	0.015	24.520	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.033	-0.025	24.780	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.044	-0.033	21.180	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.017	0.004	20.054	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.871	-0.945	19.788	-0.203	-0.203	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.856	0.941	19.573	0.191	0.191	0.000	0.000	0.000	0.000
41	A	40	PHE	0	-0.009	-0.009	14.687	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	ILE	0	0.017	0.017	15.336	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.052	-0.028	16.959	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.054	-0.027	11.498	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.010	-0.028	11.752	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.887	0.963	5.679	0.541	0.541	0.000	0.000	0.000	0.000
47	A	46	PHE	0	-0.019	0.004	7.527	-0.408	-0.408	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.776	-0.885	6.588	-2.291	-2.291	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.847	0.919	9.926	0.657	0.657	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.035	-0.019	12.587	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.000	0.001	13.749	0.092	0.092	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.025	-0.009	16.893	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	SER	0	0.018	0.016	20.408	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.046	-0.032	22.104	0.010	0.010	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.046	0.029	25.852	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	LYS	1	1.029	1.009	28.641	0.093	0.093	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.927	-0.962	29.761	-0.105	-0.105	0.000	0.000	0.000	0.000
58	A	57	TRP	0	-0.029	-0.034	30.375	0.004	0.004	0.000	0.000	0.000	0.000
59	A	58	MET	0	0.012	0.021	24.665	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	59	ASN	0	0.053	0.022	28.210	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	60	HIS	0	-0.007	0.005	30.697	0.004	0.004	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.017	-0.019	26.492	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.864	-0.940	24.209	-0.194	-0.194	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.906	-0.958	27.101	-0.110	-0.110	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.086	-0.056	28.817	0.009	0.009	0.000	0.000	0.000	0.000
66	A	65	ILE	0	0.009	0.001	23.388	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.999	1.003	24.799	0.145	0.145	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.888	0.965	27.279	0.109	0.109	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.076	-0.043	27.945	0.010	0.010	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.014	-0.002	21.999	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.035	-0.019	24.538	0.001	0.001	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.827	-0.917	17.706	-0.343	-0.343	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.897	-0.939	16.977	-0.280	-0.280	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.786	0.886	12.650	0.577	0.577	0.000	0.000	0.000	0.000
75	A	74	ILE	0	-0.017	0.004	16.178	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.003	0.001	16.546	0.034	0.034	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.021	0.000	19.432	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.027	-0.011	17.574	0.016	0.016	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.913	-0.983	21.596	-0.127	-0.127	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.063	-0.040	22.590	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.009	-0.014	24.192	0.011	0.011	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.933	-0.967	25.503	-0.114	-0.114	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.880	-0.922	25.297	-0.151	-0.151	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.900	0.966	19.242	0.247	0.247	0.000	0.000	0.000	0.000
85	A	84	ASN	0	0.031	0.013	20.826	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.879	-0.941	20.445	-0.162	-0.162	0.000	0.000	0.000	0.000
87	A	86	THR	0	-0.008	-0.004	20.752	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.003	0.013	15.682	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	88	MET	0	-0.058	-0.017	16.576	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.010	-0.008	17.558	0.006	0.006	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.018	0.018	15.987	0.010	0.010	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.005	-0.002	11.823	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.902	0.942	13.473	0.203	0.203	0.000	0.000	0.000	0.000
94	A	93	PHE	0	-0.013	0.002	15.321	0.038	0.038	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.032	0.018	9.289	0.055	0.055	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.886	-0.944	11.873	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.887	0.952	12.801	0.155	0.155	0.000	0.000	0.000	0.000
98	A	97	THR	0	-0.089	-0.055	14.771	0.049	0.049	0.000	0.000	0.000	0.000
99	A	98	TYR	0	-0.043	-0.039	10.469	0.009	0.009	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.002	0.034	10.544	0.140	0.140	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.002	-0.010	7.673	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.052	-0.020	3.942	-0.041	0.206	0.000	-0.060	-0.187	0.000
103	A	102	ASP	-1	-0.925	-0.985	6.347	-0.400	-0.400	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.866	-0.927	2.081	-1.874	-1.941	2.672	-1.417	-1.188	-0.006
105	A	104	ASP	-1	-0.839	-0.900	2.856	-6.447	-3.804	0.530	-1.539	-1.634	-0.014
106	A	105	ILE	0	-0.006	-0.001	4.307	0.983	1.117	-0.001	-0.019	-0.114	0.000
107	A	106	ILE	0	-0.024	-0.023	6.279	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.011	0.004	9.710	0.153	0.153	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.056	-0.048	12.163	0.059	0.059	0.000	0.000	0.000	0.000
110	A	109	HIS	0	0.083	0.019	15.567	0.022	0.022	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.843	-0.928	18.688	-0.207	-0.207	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.069	0.016	22.483	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.082	-0.037	23.924	0.009	0.009	0.000	0.000	0.000	0.000
114	A	113	ARG	1	0.890	0.954	23.129	0.199	0.199	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.054	0.045	23.618	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	115	PHE	0	-0.089	-0.056	24.900	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.052	0.044	18.599	0.013	0.013	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.020	-0.005	21.543	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	118	HIS	0	0.052	0.007	17.907	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.810	0.926	16.705	0.117	0.117	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.022	0.007	16.906	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	121	ILE	0	0.024	0.008	13.420	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.848	-0.924	12.113	-0.483	-0.483	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.835	-0.929	12.119	-0.139	-0.139	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.066	-0.038	12.909	0.006	0.006	0.000	0.000	0.000	0.000
126	A	125	ILE	0	-0.008	0.000	7.337	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.864	-0.934	8.089	-0.111	-0.111	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.010	-0.003	9.600	0.107	0.107	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.039	-0.021	8.418	0.034	0.034	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.035	-0.023	3.340	-0.666	-0.159	0.057	-0.155	-0.409	0.000
131	A	130	GLU	-1	-0.992	-0.970	6.523	0.147	0.147	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.027	-0.038	9.921	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.027	-0.011	9.468	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	133	ALA	0	0.009	-0.013	10.408	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.022	0.009	12.248	0.045	0.045	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.816	-0.935	15.036	-0.231	-0.231	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.032	-0.012	17.995	0.012	0.012	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.029	0.015	19.954	0.007	0.007	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.075	-0.028	23.521	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.875	-0.935	26.700	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.043	-0.023	29.676	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.020	-0.012	32.184	0.005	0.005	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.942	-0.974	34.632	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.077	-0.046	36.360	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.030	0.026	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.017	-0.011	37.202	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.922	-0.960	36.087	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	147	SER	0	-0.008	-0.066	39.494	0.004	0.004	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.021	-0.017	40.593	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	ASN	0	-0.008	-0.015	41.920	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	HIS	0	-0.069	-0.014	40.153	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.882	-0.931	44.724	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.044	-0.020	47.453	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	ILE	0	-0.018	0.025	43.558	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.065	-0.039	41.582	0.002	0.002	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.852	-0.928	39.597	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.083	-0.041	40.259	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	PRO	0	0.041	0.041	35.785	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.002	-0.001	35.519	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.960	0.965	35.115	0.052	0.052	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.881	-0.936	32.921	-0.049	-0.049	0.000	0.000	0.000	0.000
162	A	161	HIS	0	-0.051	-0.025	30.790	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.054	-0.009	29.956	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	163	TYR	0	0.027	0.012	26.532	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.036	-0.020	28.135	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.048	0.024	24.536	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	166	GLN	0	-0.083	-0.073	22.902	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.013	-0.006	19.602	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	PRO	0	-0.023	-0.037	15.655	0.024	0.024	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.035	0.014	16.344	0.026	0.026	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.005	0.014	10.910	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	171	PHE	0	0.017	0.002	10.998	0.089	0.089	0.000	0.000	0.000	0.000
173	A	172	ASN	0	0.037	0.024	6.773	-0.132	-0.132	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.046	-0.023	7.462	0.323	0.323	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.903	0.952	9.127	0.344	0.344	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.942	0.978	11.026	0.305	0.305	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.051	0.035	12.761	0.068	0.068	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.033	-0.018	14.088	0.060	0.060	0.000	0.000	0.000	0.000
179	A	178	ASN	0	-0.008	-0.023	14.640	0.050	0.050	0.000	0.000	0.000	0.000
180	A	179	HIS	0	-0.009	-0.004	16.381	0.035	0.035	0.000	0.000	0.000	0.000
181	A	180	TYR	0	0.018	-0.004	18.656	0.026	0.026	0.000	0.000	0.000	0.000
182	A	181	GLN	0	-0.062	-0.045	19.598	0.037	0.037	0.000	0.000	0.000	0.000
183	A	182	ASN	0	0.019	0.020	20.916	0.019	0.019	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.068	-0.011	23.218	0.015	0.015	0.000	0.000	0.000	0.000
185	A	184	THR	0	-0.011	-0.006	25.687	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.042	-0.006	28.774	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.853	-0.940	30.260	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.907	0.956	27.871	0.075	0.075	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.890	0.961	24.057	0.123	0.123	0.000	0.000	0.000	0.000
190	A	189	GLN	0	0.030	0.041	27.191	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	190	ILE	0	-0.073	-0.031	30.092	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.058	-0.037	24.601	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	THR	0	0.030	0.012	25.224	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.881	-0.937	21.933	-0.203	-0.203	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.064	0.014	18.104	0.008	0.008	0.000	0.000	0.000	0.000
196	A	195	CYS	0	0.002	0.010	18.465	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.940	0.985	19.511	0.121	0.121	0.000	0.000	0.000	0.000
198	A	197	ILE	0	-0.021	-0.014	20.152	0.015	0.015	0.000	0.000	0.000	0.000
199	A	198	CYS	0	-0.009	0.004	16.466	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.025	0.029	18.814	0.014	0.014	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.098	-0.062	21.523	0.015	0.015	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.048	-0.014	19.761	0.013	0.013	0.000	0.000	0.000	0.000
203	A	202	GLY	0	-0.031	-0.011	20.841	0.005	0.005	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.875	-0.936	15.497	-0.195	-0.195	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.879	-0.933	16.731	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.062	-0.019	15.985	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	206	LYS	1	0.962	0.987	14.964	0.091	0.091	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.012	-0.002	17.243	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.002	0.013	15.517	0.017	0.017	0.000	0.000	0.000	0.000
210	A	209	LYS	1	0.945	0.978	18.779	0.106	0.106	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.056	0.009	21.620	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.927	-0.977	23.192	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	212	ILE	0	0.065	0.044	26.375	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	213	PHE	0	0.033	0.008	26.108	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	ASN	0	-0.054	-0.010	22.159	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.029	0.009	26.357	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.906	0.963	26.515	0.148	0.148	0.000	0.000	0.000	0.000
218	A	217	ILE	0	0.015	0.002	28.718	0.011	0.011	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.023	-0.018	30.912	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.044	-0.015	33.248	0.006	0.006	0.000	0.000	0.000	0.000
221	A	220	PRO	0	0.038	0.000	36.717	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	221	TYR	0	0.008	0.009	36.569	0.003	0.003	0.000	0.000	0.000	0.000
223	A	222	ASP	-1	-0.750	-0.900	33.589	-0.105	-0.105	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.068	-0.023	34.629	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.963	0.967	36.205	0.070	0.070	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.048	0.041	34.085	0.002	0.002	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.028	0.008	32.583	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.071	-0.050	33.968	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.001	0.003	36.895	0.003	0.003	0.000	0.000	0.000	0.000
230	A	229	ILE	0	0.001	0.017	30.969	0.001	0.001	0.000	0.000	0.000	0.000
231	A	230	ILE	0	-0.042	-0.021	31.462	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	GLN	0	-0.025	-0.015	33.958	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.948	-0.975	34.929	-0.077	-0.077	0.000	0.000	0.000	0.000
234	A	233	ARG	1	0.929	0.971	27.873	0.124	0.124	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.033	0.011	33.558	0.000	0.000	0.000	0.000	0.000	0.000

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