FMO DATABASE

FMODB ID: YV892

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3325604.865992
FMO2-HF: Nuclear repulsion	3225817.307757
FMO2-HF: Total energy	-99787.558236
FMO2-MP2: Total energy	-100073.047844

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.
0.28	1.437	-0.003	-0.481	-0.672	0.001

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 : -0.027 / q_NPA : -0.033

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	0.868	0.919	3.858	1.777	2.934	-0.003	-0.481	-0.672	0.001
4	A	5	PRO	0	-0.006	0.019	6.158	0.631	0.631	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.040	0.021	8.505	-0.128	-0.128	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.023	-0.011	11.930	0.089	0.089	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.006	-0.012	14.613	0.006	0.006	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.009	0.002	17.531	0.020	0.020	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.000	-0.020	20.853	0.012	0.012	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.008	-0.006	23.338	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.000	-0.034	26.749	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.030	-0.026	26.609	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.029	0.021	27.270	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.837	-0.872	27.027	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.007	0.001	23.107	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.012	-0.021	18.503	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.054	0.033	20.761	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	HIS	0	-0.001	-0.026	20.964	0.017	0.017	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.025	0.003	16.692	0.011	0.011	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.007	-0.008	16.636	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.858	-0.920	16.209	0.186	0.186	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.015	-0.011	16.074	0.037	0.037	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.019	-0.014	12.668	0.028	0.028	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.002	-0.003	12.111	0.121	0.121	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.032	-0.009	13.091	0.077	0.077	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.959	-0.992	11.759	0.178	0.178	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.107	-0.048	8.382	0.223	0.223	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.022	0.004	7.492	0.585	0.585	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.014	0.002	4.895	-0.188	-0.188	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.003	-0.005	8.209	-0.299	-0.299	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.054	-0.031	10.690	0.072	0.072	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.006	0.004	13.261	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.022	-0.001	17.088	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.804	0.856	19.805	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	36	MET	0	0.035	0.015	22.346	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.784	-0.851	25.863	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.800	0.884	23.440	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.052	-0.021	27.011	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.790	-0.873	21.219	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.049	-0.038	20.700	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.034	0.028	19.806	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.022	-0.006	15.735	0.019	0.019	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.019	-0.024	17.912	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.866	-0.918	14.281	-0.471	-0.471	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.051	0.020	15.303	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.870	0.919	11.771	0.782	0.782	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.909	-0.938	9.970	-0.955	-0.955	0.000	0.000	0.000	0.000
48	A	49	CYS	0	-0.169	-0.069	9.427	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.003	-0.021	8.680	0.051	0.051	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.036	-0.008	10.653	0.109	0.109	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.015	0.007	14.168	0.009	0.009	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.010	-0.002	17.072	0.022	0.022	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.039	0.008	19.013	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.011	0.015	21.777	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.050	0.018	24.446	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.031	-0.006	27.581	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.036	0.010	30.254	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.053	-0.018	31.282	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.025	-0.007	34.097	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.011	-0.001	32.262	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.064	-0.056	33.422	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.829	-0.894	35.062	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.978	-0.988	34.863	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.036	0.007	31.975	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.017	-0.013	30.829	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.038	0.013	26.407	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	MET	0	0.023	0.027	27.442	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.001	-0.017	28.982	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.002	-0.003	23.830	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.037	0.020	22.889	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.001	-0.005	24.564	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.069	-0.029	25.603	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.072	0.036	18.294	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.014	0.004	20.867	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.886	0.937	22.734	0.128	0.128	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.912	-0.952	20.527	-0.246	-0.246	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.039	-0.019	18.453	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.017	-0.001	19.395	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.030	-0.009	21.937	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.051	-0.031	16.749	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.814	0.904	17.184	0.237	0.237	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.013	0.022	14.025	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.020	0.012	15.013	0.056	0.056	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.037	0.002	17.626	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.031	0.000	18.980	0.018	0.018	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.010	0.002	21.615	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.037	0.006	21.532	0.012	0.012	0.000	0.000	0.000	0.000
88	A	89	CYM	-1	-0.798	-0.842	26.592	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.024	0.030	28.920	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.044	0.004	25.793	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.000	0.000	26.627	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.013	-0.028	28.483	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.006	-0.003	27.035	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.002	-0.001	24.395	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.002	0.000	27.314	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.850	0.914	30.882	0.068	0.068	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.038	-0.014	26.988	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.013	0.001	27.015	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.026	-0.005	29.951	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.008	0.006	33.275	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.929	-0.941	35.187	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.017	-0.010	33.950	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.011	0.003	37.246	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.833	-0.905	40.142	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.040	-0.017	40.800	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.065	-0.042	43.061	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	HIS	0	0.000	0.005	45.038	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.027	0.019	41.780	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.798	-0.877	38.620	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.002	0.002	38.694	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.008	0.000	38.046	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.036	-0.020	33.005	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.025	0.005	37.422	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.828	0.878	38.168	0.016	0.016	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.017	0.003	36.403	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	TRP	0	-0.047	-0.045	38.188	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.044	0.029	34.079	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.034	-0.012	35.712	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.059	-0.031	35.910	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.001	0.001	33.432	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.014	-0.001	31.840	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.083	0.030	29.137	0.007	0.007	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.043	0.024	28.932	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.034	0.002	30.257	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.872	-0.916	24.703	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	127	TRP	0	-0.047	-0.034	21.155	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.001	-0.009	25.720	0.006	0.006	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.008	0.016	28.355	0.009	0.009	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.045	-0.070	28.902	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.070	-0.050	32.749	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.885	-0.904	35.861	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.832	-0.880	36.519	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.009	0.000	32.172	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.854	-0.897	35.561	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.024	-0.015	32.662	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.045	0.011	32.261	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.796	-0.917	33.175	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	139	TRP	0	0.000	-0.034	34.549	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	HIS	1	0.806	0.910	35.148	0.031	0.031	0.000	0.000	0.000	0.000
140	A	141	TYR	0	0.021	-0.028	37.108	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.022	0.008	37.177	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.024	0.016	36.492	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.031	0.014	31.834	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.051	-0.033	36.081	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.017	-0.021	33.888	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.016	0.026	30.649	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.013	-0.010	33.285	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.013	-0.011	32.049	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.041	-0.010	30.621	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.053	-0.019	30.974	0.009	0.009	0.000	0.000	0.000	0.000
151	A	152	HIS	0	-0.003	-0.007	31.757	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.020	-0.023	28.948	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.010	0.008	31.964	0.005	0.005	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.882	0.963	34.853	0.033	0.033	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.039	-0.019	38.128	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.967	-0.974	40.055	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	158	HIS	0	-0.014	-0.020	42.747	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	CYS	0	-0.045	0.002	37.956	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.026	0.015	39.089	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.028	-0.030	36.073	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	GLN	0	0.015	-0.006	34.186	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.031	0.017	29.894	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.059	-0.039	28.358	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.047	0.026	26.010	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.021	0.007	26.218	0.008	0.008	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.842	-0.924	24.187	-0.234	-0.234	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.847	-0.910	23.974	-0.194	-0.194	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.052	-0.010	17.897	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	170	HIS	0	0.011	0.004	20.479	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.024	-0.010	22.622	0.017	0.017	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.005	0.014	24.562	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.015	-0.012	25.170	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.019	0.002	29.505	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.023	0.022	31.210	0.004	0.004	0.000	0.000	0.000	0.000
175	A	176	HIS	1	0.739	0.809	28.599	0.018	0.018	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.002	-0.012	24.504	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.783	-0.877	23.623	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.039	0.004	24.926	0.012	0.012	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.005	-0.040	23.246	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.016	0.004	28.438	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.032	-0.008	25.994	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	183	MET	0	0.053	0.040	25.835	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.027	0.028	30.338	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.842	0.908	33.577	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.895	-0.949	29.900	0.045	0.045	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.014	-0.008	28.280	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	CYS	0	-0.046	-0.023	34.764	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.076	-0.046	37.296	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.088	-0.042	33.176	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.039	-0.046	37.576	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.013	0.008	39.734	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.853	-0.936	42.586	0.005	0.005	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.730	-0.790	39.300	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.056	-0.016	40.242	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.847	0.898	44.154	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.059	-0.046	47.408	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.013	0.013	47.346	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.052	-0.046	48.419	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.979	-0.987	45.184	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.032	0.005	46.533	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.815	-0.903	47.680	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.056	-0.043	49.711	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.073	-0.030	52.211	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.003	-0.005	46.350	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.044	-0.008	47.327	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.058	-0.019	42.162	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.062	0.043	42.771	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.051	-0.023	41.635	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.028	-0.013	43.948	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.088	0.025	42.123	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.039	-0.024	42.556	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.862	-0.896	44.189	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.049	0.035	38.014	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	LEU	0	0.021	0.000	38.265	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.904	0.967	40.201	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.895	-0.950	39.967	0.012	0.012	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.017	0.015	34.424	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.800	-0.911	33.704	0.036	0.036	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.011	0.003	33.240	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.795	0.880	34.265	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.013	0.016	29.485	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.027	-0.005	29.691	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.053	-0.037	29.974	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.000	0.001	28.822	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.025	-0.026	25.638	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.802	0.885	24.609	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	228	TRP	0	0.037	0.016	25.813	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.029	0.023	24.630	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.783	-0.860	21.236	0.050	0.050	0.000	0.000	0.000	0.000
230	A	231	HIS	0	-0.089	-0.030	21.178	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.019	0.014	22.335	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.015	-0.020	18.375	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.023	0.008	17.684	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.655	0.799	18.279	0.144	0.144	0.000	0.000	0.000	0.000
235	A	236	TRP	0	0.023	0.000	15.024	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.001	-0.005	13.161	-0.063	-0.063	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.869	0.934	13.235	0.051	0.051	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.007	0.011	15.113	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.057	-0.009	10.801	-0.038	-0.038	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.035	-0.025	11.659	-0.168	-0.168	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.912	0.943	7.536	0.276	0.276	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.827	-0.885	6.605	-1.501	-1.501	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.009	0.007	6.966	-0.364	-0.364	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.042	-0.036	4.957	0.091	0.091	0.000	0.000	0.000	0.000
245	A	246	HIS	0	0.022	0.016	8.983	0.223	0.223	0.000	0.000	0.000	0.000
246	A	247	HIS	0	-0.069	-0.037	10.318	0.085	0.085	0.000	0.000	0.000	0.000
247	A	248	HIS	0	0.027	0.015	10.206	-0.081	-0.081	0.000	0.000	0.000	0.000
248	A	249	HIS	0	0.058	0.033	6.229	-0.142	-0.142	0.000	0.000	0.000	0.000
249	A	250	HIS	1	0.957	0.985	10.430	0.103	0.103	0.000	0.000	0.000	0.000

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