FMO DATABASE

FMODB ID: 4JZ6N

Calculation Name: 3M3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M3P

Chain ID: A

ChEMBL ID:

UniProt ID: Q1H479

Base Structure: X-ray

Registration Date: 2023-09-23

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	249
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3315318.174962
FMO2-HF: Nuclear repulsion	3215531.601252
FMO2-HF: Total energy	-99786.57371
FMO2-MP2: Total energy	-100072.024446

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
0.072999999999999	1.452	0.003	-0.581	-0.801	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.070

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	4	LYS	1	0.908	0.967	3.821	0.299	1.678	0.003	-0.581	-0.801	0.002
4	A	5	PRO	0	0.000	0.011	5.793	0.517	0.517	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.038	0.022	8.261	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.018	0.003	11.627	0.065	0.065	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.001	-0.001	14.304	0.018	0.018	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.001	-0.001	17.254	0.010	0.010	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.002	-0.010	20.566	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.014	-0.001	22.992	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.056	0.025	26.459	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.043	-0.029	26.310	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.032	0.010	26.895	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.897	-0.933	26.992	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.003	0.000	23.054	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.024	-0.014	18.560	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.036	0.020	20.898	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	HIS	0	0.006	-0.029	21.026	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.016	0.005	16.041	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.014	-0.012	16.567	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.856	-0.918	16.025	0.064	0.064	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.006	-0.009	15.322	0.026	0.026	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.030	-0.016	12.219	0.022	0.022	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.003	-0.002	11.799	0.102	0.102	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.044	-0.017	12.684	0.057	0.057	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.965	-0.982	11.195	0.087	0.087	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.102	-0.046	7.855	0.166	0.166	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.030	-0.007	6.963	0.638	0.638	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.029	-0.007	4.927	-0.217	-0.217	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.023	-0.004	8.217	-0.232	-0.232	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.030	-0.014	10.250	0.061	0.061	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.027	-0.010	13.168	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.017	0.005	16.987	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.772	0.841	19.404	0.043	0.043	0.000	0.000	0.000	0.000
35	A	36	MET	0	0.036	0.011	22.012	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.774	-0.853	25.574	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.867	0.930	23.884	0.037	0.037	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.043	-0.013	26.799	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.844	-0.911	21.043	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.061	-0.039	21.045	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.035	0.019	19.817	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.013	0.003	15.631	0.017	0.017	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.016	-0.027	17.633	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.873	-0.929	13.792	-0.252	-0.252	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.090	0.039	14.555	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.910	0.955	11.565	0.339	0.339	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.960	-0.976	10.081	-0.539	-0.539	0.000	0.000	0.000	0.000
48	A	49	CYS	0	-0.134	-0.055	9.528	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.008	-0.019	8.097	0.095	0.095	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.054	0.008	10.008	0.108	0.108	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.001	0.008	13.690	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.012	0.006	16.650	0.023	0.023	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.061	-0.014	18.759	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	MET	0	0.005	0.017	21.659	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.080	0.037	24.141	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.001	-0.017	27.545	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.021	0.007	30.009	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.042	-0.017	31.038	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.034	0.018	33.621	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.022	-0.005	32.555	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.128	-0.082	33.487	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.843	-0.910	35.084	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.977	-0.988	34.856	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.013	0.003	31.648	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.019	-0.018	30.735	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.041	0.008	26.410	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	MET	0	0.027	0.034	27.277	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.003	-0.018	28.587	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.005	0.001	23.662	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.056	0.025	22.422	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.015	-0.015	24.094	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.031	-0.023	25.375	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.056	0.039	18.045	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.002	0.002	20.609	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.904	0.950	22.211	0.088	0.088	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.919	-0.951	19.779	-0.160	-0.160	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.034	-0.017	17.906	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.003	-0.008	18.886	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.027	-0.007	21.468	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.062	-0.041	16.435	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.909	0.966	16.540	0.173	0.173	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.008	0.017	13.432	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.018	0.009	14.216	0.048	0.048	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.031	-0.001	16.878	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.016	0.002	18.764	0.017	0.017	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.005	-0.003	21.296	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.029	0.011	21.019	0.012	0.012	0.000	0.000	0.000	0.000
88	A	89	CYM	-1	-0.815	-0.907	26.147	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.027	0.031	28.667	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.025	-0.002	25.453	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.011	-0.008	26.319	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.012	-0.016	28.086	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.017	-0.005	26.948	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.008	0.009	23.694	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.004	0.005	26.580	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.902	0.952	30.054	0.058	0.058	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.041	-0.010	26.671	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.015	-0.012	26.481	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.025	-0.009	29.394	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.016	-0.004	32.549	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-1.004	-1.003	34.411	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.018	-0.008	33.751	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.010	0.006	36.953	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.824	-0.915	40.052	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.058	-0.035	40.476	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.067	-0.033	42.803	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	HIS	0	0.026	0.011	44.902	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.001	0.008	41.517	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.799	-0.858	38.213	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.002	-0.002	38.631	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.005	-0.007	37.901	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.062	-0.046	32.953	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.006	0.002	37.057	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.812	0.870	37.814	0.021	0.021	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.018	0.011	35.982	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	TRP	0	-0.035	-0.025	37.867	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.040	0.028	33.796	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.029	-0.010	35.334	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.056	-0.031	35.785	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.005	-0.005	33.204	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.039	0.020	31.838	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.099	0.033	29.129	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.040	0.020	28.789	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.030	-0.001	30.021	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.889	-0.926	24.203	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	127	TRP	0	-0.022	-0.018	20.833	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.002	-0.011	25.493	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.009	0.024	28.216	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.016	-0.012	28.818	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.073	-0.048	32.608	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.917	-0.954	35.609	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.848	-0.904	36.000	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.023	-0.005	31.535	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.828	-0.899	34.770	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.009	-0.018	32.285	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.022	0.010	31.893	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.809	-0.931	32.852	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	139	TRP	0	-0.018	-0.043	34.598	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	HIS	1	0.778	0.878	34.997	0.036	0.036	0.000	0.000	0.000	0.000
140	A	141	TYR	0	0.023	-0.034	36.879	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.006	0.015	36.939	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.021	0.024	36.552	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.002	0.013	31.313	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.008	0.013	35.285	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.001	-0.010	33.372	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.014	0.024	30.027	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.003	-0.011	32.608	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.026	-0.010	31.113	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.039	-0.003	29.909	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.039	-0.020	30.578	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	HIS	0	-0.024	-0.032	31.561	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.014	-0.020	28.696	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.008	0.006	31.544	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.947	1.001	34.559	0.032	0.032	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.022	-0.015	37.809	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-1.015	-1.006	39.902	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	158	HIS	0	0.019	-0.005	42.632	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	CYS	0	-0.006	0.022	37.869	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.022	0.012	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.035	-0.023	35.679	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	GLN	0	0.033	0.010	33.690	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.031	0.010	29.378	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.071	-0.041	27.433	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.014	0.008	25.545	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.009	0.002	25.320	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.885	-0.945	23.710	-0.144	-0.144	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.972	-0.997	23.298	-0.145	-0.145	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.063	-0.042	17.631	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	HIS	0	0.028	0.029	19.508	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.011	-0.002	22.285	0.015	0.015	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.012	0.007	24.249	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.015	-0.014	24.819	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.004	0.002	28.960	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.001	0.032	30.904	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	HIS	1	0.796	0.873	28.166	0.037	0.037	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.010	-0.009	23.616	0.005	0.005	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.778	-0.870	23.416	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.071	-0.008	24.862	0.006	0.006	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.015	-0.021	22.870	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.031	0.007	28.014	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.024	-0.024	26.287	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	MET	0	0.062	0.051	25.877	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.018	0.022	30.464	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.918	0.953	33.550	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.905	-0.959	29.950	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.011	-0.002	28.566	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	CYS	0	-0.040	-0.026	34.800	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.056	-0.023	37.386	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.082	-0.035	33.299	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.057	-0.047	37.757	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.019	0.011	39.905	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.852	-0.934	42.743	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.728	-0.803	39.451	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.039	-0.005	40.039	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.945	0.960	43.993	0.015	0.015	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.085	-0.059	47.259	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.018	0.012	47.102	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.055	-0.044	48.159	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.988	-1.000	44.123	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.039	0.003	46.407	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.854	-0.928	47.707	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.065	-0.051	49.681	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.064	-0.029	52.014	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	GLN	0	0.045	0.023	45.352	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.044	-0.010	47.063	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.051	-0.010	41.689	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.067	0.043	42.728	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.005	0.006	41.202	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.023	0.019	43.898	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.100	0.034	42.118	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.045	-0.025	42.319	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.953	-0.991	43.522	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.064	0.039	37.663	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.018	-0.011	38.023	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.909	0.970	39.881	0.011	0.011	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.891	-0.945	39.644	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.046	-0.002	34.364	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.861	-0.945	33.600	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.031	-0.021	33.174	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.798	0.880	34.036	0.014	0.014	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.023	0.015	29.207	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.010	0.008	29.367	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.049	-0.034	29.399	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.004	0.009	28.290	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.032	-0.022	25.431	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.797	0.882	24.210	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	TRP	0	0.037	0.020	25.535	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.035	0.027	24.156	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.745	-0.851	20.950	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	HIS	0	-0.101	-0.030	20.855	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.007	0.000	21.924	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.013	-0.033	18.064	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.022	0.012	17.091	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.737	0.857	17.339	0.117	0.117	0.000	0.000	0.000	0.000
235	A	236	TRP	0	0.011	-0.008	14.929	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.002	0.000	12.437	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.880	0.947	13.175	0.060	0.060	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.016	-0.007	14.743	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.045	-0.002	9.998	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.055	-0.038	10.353	-0.075	-0.075	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.898	0.940	6.375	0.210	0.210	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.865	-0.926	5.229	-0.662	-0.662	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.024	-0.006	7.158	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.012	-0.004	5.047	0.210	0.210	0.000	0.000	0.000	0.000
245	A	246	HIS	0	0.025	0.005	8.997	-0.043	-0.043	0.000	0.000	0.000	0.000
246	A	247	HIS	0	-0.092	-0.059	10.835	0.022	0.022	0.000	0.000	0.000	0.000
247	A	248	HIS	0	0.034	0.040	10.180	0.033	0.033	0.000	0.000	0.000	0.000
248	A	249	HIS	0	0.055	0.022	6.396	0.120	0.120	0.000	0.000	0.000	0.000
249	A	250	HIS	1	0.948	0.971	10.820	-0.081	-0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)