FMO DATABASE

FMODB ID: 72L8K

Calculation Name: 2PGE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PGE

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ARP5

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	359
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5738084.550842
FMO2-HF: Nuclear repulsion	5599370.060779
FMO2-HF: Total energy	-138714.490064
FMO2-MP2: Total energy	-139121.804248

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-6.11	-2.048	0.034	-1.901	-2.194	-0.004

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / 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	5	MET	0	-0.057	-0.018	3.796	-0.521	1.334	-0.028	-1.084	-0.743	0.001
4	A	6	GLU	-1	-0.909	-0.945	6.745	0.541	0.541	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.014	0.021	9.544	-0.040	-0.040	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.037	-0.018	13.024	0.084	0.084	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.041	-0.061	15.743	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.937	0.969	19.433	0.100	0.100	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.732	0.836	22.851	0.065	0.065	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.043	-0.039	25.784	0.011	0.011	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.746	-0.829	28.916	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.030	0.006	31.705	0.004	0.004	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.009	-0.024	34.331	0.003	0.003	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.004	0.003	37.691	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.878	0.940	40.788	0.052	0.052	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.975	0.999	43.291	0.031	0.031	0.000	0.000	0.000	0.000
17	A	26	VAL	0	-0.018	-0.024	43.607	0.000	0.000	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.041	-0.008	39.404	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	28	THR	0	0.046	0.018	40.341	0.001	0.001	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.006	-0.008	35.199	0.001	0.001	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.838	0.928	32.335	0.095	0.095	0.000	0.000	0.000	0.000
22	A	31	PRO	0	0.015	0.010	30.432	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	32	THR	0	-0.069	-0.030	28.551	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	33	TRP	0	0.042	0.011	22.950	0.008	0.008	0.000	0.000	0.000	0.000
25	A	34	PHE	0	-0.018	0.004	23.551	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	35	VAL	0	0.003	-0.013	17.988	0.007	0.007	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.826	0.901	15.470	0.251	0.251	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.012	0.009	13.310	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.792	-0.903	11.258	-0.262	-0.262	0.000	0.000	0.000	0.000
30	A	39	ILE	0	0.014	-0.015	7.870	-0.180	-0.180	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.816	-0.881	7.783	-1.271	-1.271	0.000	0.000	0.000	0.000
32	A	41	GLY	0	-0.034	-0.014	9.876	0.103	0.103	0.000	0.000	0.000	0.000
33	A	42	HIS	0	0.001	0.024	12.534	0.100	0.100	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.047	-0.004	13.408	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	44	GLY	0	-0.021	0.007	15.705	0.023	0.023	0.000	0.000	0.000	0.000
36	A	45	GLN	0	-0.066	-0.044	17.927	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.045	0.021	20.696	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.783	-0.887	22.652	-0.108	-0.108	0.000	0.000	0.000	0.000
39	A	48	VAL	0	-0.012	0.005	23.024	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	49	SER	0	0.008	0.007	25.853	0.015	0.015	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.021	0.010	28.115	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.025	0.010	31.605	0.006	0.006	0.000	0.000	0.000	0.000
43	A	52	PRO	0	0.024	0.000	34.716	0.000	0.000	0.000	0.000	0.000	0.000
44	A	53	GLY	0	-0.018	-0.010	36.325	0.003	0.003	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.042	-0.013	36.904	0.002	0.002	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.002	-0.006	31.597	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.009	0.007	30.854	0.004	0.004	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.801	-0.901	26.584	-0.137	-0.137	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.003	0.012	27.539	0.006	0.006	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.793	-0.898	28.031	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	60	GLU	-1	-0.913	-0.954	27.971	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	61	GLN	0	-0.076	-0.060	24.957	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.024	0.027	23.261	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.004	0.003	21.777	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	64	ARG	1	0.999	0.995	20.056	0.087	0.087	0.000	0.000	0.000	0.000
56	A	65	GLU	-1	-0.880	-0.944	18.724	-0.197	-0.197	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.016	-0.003	17.501	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.868	-0.915	15.666	-0.141	-0.141	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.120	-0.068	14.177	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.018	0.021	12.519	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	70	ALA	0	0.043	0.018	11.442	-0.153	-0.153	0.000	0.000	0.000	0.000
62	A	71	ARG	1	0.872	0.932	9.539	0.000	0.000	0.000	0.000	0.000	0.000
63	A	72	ARG	1	0.932	0.983	8.372	0.506	0.506	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.015	-0.003	7.217	-0.408	-0.408	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.865	0.934	5.154	-1.131	-1.131	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.065	-0.039	3.388	-1.216	-0.613	0.029	-0.292	-0.339	-0.002
67	A	76	GLU	-1	-0.934	-0.958	3.617	-2.057	-1.427	0.009	-0.222	-0.416	-0.002
68	A	77	GLU	-1	-0.854	-0.930	3.520	-3.164	-2.375	0.024	-0.261	-0.553	-0.001
69	A	78	PRO	0	0.007	0.029	4.100	0.812	0.997	0.000	-0.042	-0.143	0.000
70	A	79	ILE	0	0.016	-0.009	7.460	0.328	0.328	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.954	0.979	9.567	0.508	0.508	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.001	0.003	10.945	0.078	0.078	0.000	0.000	0.000	0.000
73	A	82	ARG	1	0.822	0.867	4.839	2.344	2.344	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.088	-0.041	12.281	0.068	0.068	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.018	0.003	15.171	0.056	0.056	0.000	0.000	0.000	0.000
76	A	85	LEU	0	-0.014	-0.016	13.161	0.044	0.044	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.028	-0.004	16.252	0.045	0.045	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.906	-0.952	17.947	-0.220	-0.220	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.784	0.866	20.300	0.258	0.258	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.016	0.019	21.121	0.009	0.009	0.000	0.000	0.000	0.000
81	A	90	GLY	0	-0.047	-0.013	21.856	0.014	0.014	0.000	0.000	0.000	0.000
82	A	91	ALA	0	0.022	-0.003	25.511	0.004	0.004	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.898	-0.937	27.133	-0.129	-0.129	0.000	0.000	0.000	0.000
84	A	93	PHE	0	-0.095	-0.058	28.816	0.010	0.010	0.000	0.000	0.000	0.000
85	A	94	SER	0	-0.007	-0.012	26.868	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.899	-0.915	28.861	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	96	TYR	0	0.109	0.022	26.432	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	97	ARG	1	0.850	0.929	27.751	0.104	0.104	0.000	0.000	0.000	0.000
89	A	98	SER	0	0.011	0.013	25.856	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	99	VAL	0	0.022	0.017	22.931	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.016	-0.014	22.925	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	101	THR	0	-0.011	-0.016	23.698	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.845	-0.896	20.035	-0.263	-0.263	0.000	0.000	0.000	0.000
94	A	103	ILE	0	-0.013	-0.003	19.016	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.013	-0.004	19.055	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	105	GLY	0	0.032	0.015	19.327	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.024	-0.014	13.610	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.023	0.010	15.181	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.814	-0.884	17.317	-0.245	-0.245	0.000	0.000	0.000	0.000
100	A	109	SER	0	-0.110	-0.055	13.352	0.003	0.003	0.000	0.000	0.000	0.000
101	A	110	TRP	0	-0.024	-0.023	10.261	0.029	0.029	0.000	0.000	0.000	0.000
102	A	111	GLN	0	-0.053	-0.034	13.879	0.037	0.037	0.000	0.000	0.000	0.000
103	A	112	VAL	0	0.037	0.027	16.335	0.030	0.030	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.001	0.006	18.816	0.019	0.019	0.000	0.000	0.000	0.000
105	A	114	THR	0	-0.004	0.007	19.719	0.015	0.015	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.854	-0.912	22.594	-0.129	-0.129	0.000	0.000	0.000	0.000
107	A	116	GLY	0	-0.029	-0.022	25.432	0.012	0.012	0.000	0.000	0.000	0.000
108	A	117	ARG	1	0.867	0.923	26.306	0.113	0.113	0.000	0.000	0.000	0.000
109	A	118	PHE	0	-0.031	-0.014	23.647	0.005	0.005	0.000	0.000	0.000	0.000
110	A	119	PRO	0	0.048	0.014	24.684	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.063	0.025	26.341	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	121	LEU	0	-0.025	-0.010	19.690	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.803	0.870	21.022	0.221	0.221	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.025	0.011	22.438	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	124	ALA	0	-0.001	0.002	22.284	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.016	-0.014	16.488	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.750	-0.853	19.305	-0.234	-0.234	0.000	0.000	0.000	0.000
118	A	127	MET	0	-0.046	-0.008	21.635	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	128	ALA	0	0.013	0.004	18.038	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	129	LEU	0	-0.001	-0.010	15.019	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.023	-0.007	18.722	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	131	ASP	-1	-0.790	-0.885	20.758	-0.224	-0.224	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.025	-0.006	13.652	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.068	-0.028	17.930	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	134	SER	0	-0.031	-0.013	19.428	0.007	0.007	0.000	0.000	0.000	0.000
126	A	135	GLY	0	0.046	0.014	19.906	0.027	0.027	0.000	0.000	0.000	0.000
127	A	136	GLY	0	-0.001	0.015	19.896	0.007	0.007	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.674	0.802	20.706	0.198	0.198	0.000	0.000	0.000	0.000
129	A	138	GLN	0	-0.032	-0.018	23.782	0.025	0.025	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.833	-0.879	25.148	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	140	TRP	0	-0.017	0.003	23.705	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	141	PHE	0	-0.001	-0.023	26.214	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	142	ALA	0	0.025	0.025	29.014	0.011	0.011	0.000	0.000	0.000	0.000
134	A	143	SER	0	-0.017	-0.026	30.649	0.005	0.005	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.767	-0.878	34.408	-0.087	-0.087	0.000	0.000	0.000	0.000
136	A	145	PHE	0	-0.052	-0.008	34.429	0.003	0.003	0.000	0.000	0.000	0.000
137	A	146	THR	0	0.032	0.016	31.063	0.004	0.004	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.832	0.901	33.869	0.101	0.101	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.009	-0.007	36.142	0.005	0.005	0.000	0.000	0.000	0.000
140	A	149	GLU	-1	-0.898	-0.937	38.782	-0.079	-0.079	0.000	0.000	0.000	0.000
141	A	150	LYS	1	0.811	0.884	40.294	0.081	0.081	0.000	0.000	0.000	0.000
142	A	151	ARG	1	0.801	0.880	40.609	0.058	0.058	0.000	0.000	0.000	0.000
143	A	152	ILE	0	-0.017	-0.005	37.742	0.000	0.000	0.000	0.000	0.000	0.000
144	A	153	PRO	0	0.028	0.047	42.454	0.002	0.002	0.000	0.000	0.000	0.000
145	A	154	VAL	0	-0.014	-0.012	42.197	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.035	-0.012	45.360	0.001	0.001	0.000	0.000	0.000	0.000
147	A	156	GLY	0	0.044	0.018	46.515	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.054	-0.033	45.157	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	ILE	0	0.019	0.011	49.546	0.001	0.001	0.000	0.000	0.000	0.000
150	A	159	TRP	0	-0.030	-0.025	47.035	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	160	MET	0	0.014	0.004	53.778	0.002	0.002	0.000	0.000	0.000	0.000
152	A	161	GLY	0	-0.018	-0.023	56.717	0.000	0.000	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.889	-0.961	59.312	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.038	0.018	62.301	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.029	0.015	63.944	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	PHE	0	0.012	0.012	56.284	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	166	MET	0	-0.035	0.009	58.456	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	167	GLN	0	-0.082	-0.044	59.550	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.881	-0.940	59.477	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	169	GLN	0	-0.049	-0.026	54.570	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	170	ILE	0	-0.015	-0.009	56.117	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.847	-0.911	57.605	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.017	-0.003	55.356	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	LYS	1	0.806	0.874	49.955	0.043	0.043	0.000	0.000	0.000	0.000
165	A	174	LEU	0	-0.012	0.000	53.960	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.026	0.001	56.395	0.000	0.000	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.866	-0.920	50.709	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	177	GLY	0	-0.035	-0.016	51.652	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	178	TYR	0	-0.066	-0.021	47.053	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.074	0.037	52.094	0.002	0.002	0.000	0.000	0.000	0.000
171	A	180	CYS	0	-0.119	-0.078	50.597	0.000	0.000	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.010	0.008	50.992	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	182	LYS	1	0.783	0.865	44.703	0.059	0.059	0.000	0.000	0.000	0.000
174	A	183	LEU	0	0.003	-0.007	50.430	0.000	0.000	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.882	0.942	47.464	0.046	0.046	0.000	0.000	0.000	0.000
176	A	185	ILE	0	-0.032	-0.018	51.245	0.002	0.002	0.000	0.000	0.000	0.000
177	A	186	GLY	0	0.045	0.015	52.593	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.034	-0.034	54.823	0.000	0.000	0.000	0.000	0.000	0.000
179	A	188	ILE	0	0.010	-0.003	56.950	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	ASP	-1	-0.910	-0.944	57.373	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	190	PHE	0	0.047	0.008	58.942	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	ASP	-1	-0.847	-0.905	61.104	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.811	0.896	62.553	0.026	0.026	0.000	0.000	0.000	0.000
184	A	193	GLU	-1	-0.737	-0.870	56.728	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	194	CYS	0	-0.045	-0.024	61.099	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	195	ALA	0	-0.009	0.001	63.129	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	LEU	0	0.033	0.012	60.983	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.026	-0.006	58.043	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	198	ALA	0	-0.035	-0.028	62.174	0.000	0.000	0.000	0.000	0.000	0.000
190	A	199	GLY	0	0.033	0.019	65.741	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	ILE	0	-0.021	-0.014	59.222	0.000	0.000	0.000	0.000	0.000	0.000
192	A	201	ARG	1	0.729	0.843	58.929	0.035	0.035	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.984	-0.964	64.728	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	203	SER	0	-0.048	-0.018	65.347	0.001	0.001	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.004	0.004	61.645	0.000	0.000	0.000	0.000	0.000	0.000
196	A	205	SER	0	0.016	0.009	63.294	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	206	PRO	0	0.031	-0.008	60.389	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	207	GLN	0	-0.082	-0.035	59.451	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	208	GLN	0	-0.009	0.000	59.743	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	209	LEU	0	0.024	0.022	55.883	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.735	-0.839	51.670	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	211	ILE	0	0.019	-0.003	54.310	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	212	ARG	1	0.824	0.926	46.532	0.057	0.057	0.000	0.000	0.000	0.000
204	A	213	VAL	0	0.016	-0.001	51.986	0.000	0.000	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.803	-0.904	46.510	-0.055	-0.055	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.020	0.012	49.734	0.002	0.002	0.000	0.000	0.000	0.000
207	A	216	ASN	0	0.015	0.022	45.180	0.003	0.003	0.000	0.000	0.000	0.000
208	A	217	GLY	0	-0.010	-0.014	47.440	0.001	0.001	0.000	0.000	0.000	0.000
209	A	218	ALA	0	-0.047	-0.011	48.774	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	PHE	0	-0.040	-0.022	51.837	0.002	0.002	0.000	0.000	0.000	0.000
211	A	220	SER	0	0.022	0.002	53.041	0.000	0.000	0.000	0.000	0.000	0.000
212	A	221	PRO	0	0.076	0.005	53.264	0.000	0.000	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.020	0.004	55.802	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	ASN	0	0.023	0.006	58.014	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.048	0.037	55.643	0.000	0.000	0.000	0.000	0.000	0.000
216	A	225	PRO	0	0.065	0.032	57.689	0.000	0.000	0.000	0.000	0.000	0.000
217	A	226	GLN	0	-0.015	-0.015	59.933	0.000	0.000	0.000	0.000	0.000	0.000
218	A	227	ARG	1	0.843	0.933	57.307	0.032	0.032	0.000	0.000	0.000	0.000
219	A	228	LEU	0	0.044	0.026	54.931	0.000	0.000	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.923	0.972	59.091	0.029	0.029	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.907	0.965	62.608	0.027	0.027	0.000	0.000	0.000	0.000
222	A	231	LEU	0	0.052	0.015	56.901	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	SER	0	-0.065	-0.032	60.131	0.000	0.000	0.000	0.000	0.000	0.000
224	A	233	GLN	0	-0.025	-0.013	61.053	0.000	0.000	0.000	0.000	0.000	0.000
225	A	234	PHE	0	0.021	0.014	60.902	0.001	0.001	0.000	0.000	0.000	0.000
226	A	235	HIS	0	-0.039	-0.011	60.839	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	236	LEU	0	0.021	0.014	55.959	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	HIS	0	0.001	0.006	49.383	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.015	-0.006	50.265	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.044	-0.015	51.888	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.823	-0.904	44.460	-0.061	-0.061	0.000	0.000	0.000	0.000
232	A	241	GLN	0	-0.009	-0.021	44.545	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	242	PRO	0	0.037	0.017	47.587	0.001	0.001	0.000	0.000	0.000	0.000
234	A	243	ILE	0	-0.029	-0.006	49.660	0.002	0.002	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.986	0.979	46.723	0.039	0.039	0.000	0.000	0.000	0.000
236	A	245	GLN	0	0.058	0.050	40.725	0.004	0.004	0.000	0.000	0.000	0.000
237	A	246	HIS	0	-0.039	-0.027	39.504	0.003	0.003	0.000	0.000	0.000	0.000
238	A	247	GLN	0	-0.067	-0.033	44.592	0.004	0.004	0.000	0.000	0.000	0.000
239	A	248	TRP	0	0.050	0.018	41.029	0.002	0.002	0.000	0.000	0.000	0.000
240	A	249	SER	0	0.035	0.018	47.921	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.894	-0.954	51.368	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	251	MET	0	0.018	0.007	47.394	0.002	0.002	0.000	0.000	0.000	0.000
243	A	252	ALA	0	0.059	0.039	50.548	0.000	0.000	0.000	0.000	0.000	0.000
244	A	253	ALA	0	-0.029	-0.002	51.835	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	LEU	0	-0.042	-0.024	52.785	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	CYS	0	-0.037	-0.017	50.892	0.000	0.000	0.000	0.000	0.000	0.000
247	A	256	ALA	0	-0.003	0.015	53.553	0.000	0.000	0.000	0.000	0.000	0.000
248	A	257	ASN	0	-0.096	-0.062	56.261	0.002	0.002	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.052	-0.027	56.180	0.002	0.002	0.000	0.000	0.000	0.000
250	A	259	PRO	0	-0.042	-0.018	57.935	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	260	LEU	0	-0.024	-0.003	55.265	0.000	0.000	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.017	0.021	52.304	0.000	0.000	0.000	0.000	0.000	0.000
253	A	262	ILE	0	0.020	-0.012	49.110	0.000	0.000	0.000	0.000	0.000	0.000
254	A	263	ALA	0	-0.006	0.004	46.179	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.012	-0.008	43.600	0.001	0.001	0.000	0.000	0.000	0.000
256	A	265	ASP	-1	-0.774	-0.890	40.476	-0.077	-0.077	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.831	-0.943	39.872	-0.066	-0.066	0.000	0.000	0.000	0.000
258	A	267	GLU	-1	-0.862	-0.932	39.792	-0.058	-0.058	0.000	0.000	0.000	0.000
259	A	268	LEU	0	-0.018	-0.008	37.024	0.000	0.000	0.000	0.000	0.000	0.000
260	A	269	ILE	0	0.011	-0.001	34.341	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	270	GLY	0	-0.020	-0.006	33.111	0.005	0.005	0.000	0.000	0.000	0.000
262	A	271	LEU	0	-0.057	-0.005	33.945	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	GLY	0	0.046	0.005	32.066	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	273	ALA	0	-0.014	-0.012	31.408	0.006	0.006	0.000	0.000	0.000	0.000
265	A	274	GLU	-1	-0.844	-0.933	33.141	-0.084	-0.084	0.000	0.000	0.000	0.000
266	A	275	GLN	0	-0.013	-0.005	35.309	0.001	0.001	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.856	0.933	31.630	0.113	0.113	0.000	0.000	0.000	0.000
268	A	277	SER	0	0.045	0.023	37.848	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	ALA	0	-0.020	-0.001	40.280	0.004	0.004	0.000	0.000	0.000	0.000
270	A	279	MET	0	0.000	0.019	40.466	0.004	0.004	0.000	0.000	0.000	0.000
271	A	280	LEU	0	0.008	-0.010	40.427	0.003	0.003	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.856	-0.911	43.914	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.062	-0.021	45.841	0.003	0.003	0.000	0.000	0.000	0.000
274	A	283	ILE	0	-0.059	-0.043	45.370	0.003	0.003	0.000	0.000	0.000	0.000
275	A	284	ARG	1	0.937	0.982	47.622	0.048	0.048	0.000	0.000	0.000	0.000
276	A	285	PRO	0	0.022	0.013	45.243	0.002	0.002	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.005	0.001	48.437	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	287	TYR	0	-0.045	-0.036	46.029	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	288	ILE	0	0.008	0.013	39.561	0.001	0.001	0.000	0.000	0.000	0.000
280	A	289	ILE	0	0.005	0.006	40.485	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	290	LEU	0	-0.025	-0.011	35.926	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	291	LYS	1	0.888	0.938	35.625	0.073	0.073	0.000	0.000	0.000	0.000
283	A	292	PRO	0	0.036	-0.003	30.594	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	293	SER	0	-0.047	-0.032	29.443	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	294	LEU	0	-0.025	-0.018	30.051	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.028	-0.012	31.652	0.002	0.002	0.000	0.000	0.000	0.000
287	A	296	GLY	0	-0.017	0.004	27.351	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	297	GLY	0	-0.031	-0.017	26.269	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	298	PHE	0	-0.006	-0.030	26.819	0.015	0.015	0.000	0.000	0.000	0.000
290	A	299	HIS	0	0.003	0.017	25.635	0.014	0.014	0.000	0.000	0.000	0.000
291	A	300	TYR	0	-0.013	-0.015	24.895	0.008	0.008	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.011	0.011	29.877	0.011	0.011	0.000	0.000	0.000	0.000
293	A	302	GLY	0	0.015	0.004	31.472	0.009	0.009	0.000	0.000	0.000	0.000
294	A	303	GLN	0	0.008	0.004	28.659	0.014	0.014	0.000	0.000	0.000	0.000
295	A	304	TRP	0	0.043	0.015	33.397	0.010	0.010	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.010	0.006	35.827	0.006	0.006	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.755	-0.858	35.308	-0.092	-0.092	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.010	0.012	36.278	0.005	0.005	0.000	0.000	0.000	0.000
299	A	308	ALA	0	0.019	0.002	39.356	0.005	0.005	0.000	0.000	0.000	0.000
300	A	309	ARG	1	0.858	0.906	38.571	0.090	0.090	0.000	0.000	0.000	0.000
301	A	310	GLU	-1	-0.929	-0.956	39.183	-0.074	-0.074	0.000	0.000	0.000	0.000
302	A	311	ARG	1	0.705	0.831	41.169	0.070	0.070	0.000	0.000	0.000	0.000
303	A	312	GLY	0	-0.049	-0.014	45.934	0.003	0.003	0.000	0.000	0.000	0.000
304	A	313	ILE	0	-0.073	-0.019	44.473	0.002	0.002	0.000	0.000	0.000	0.000
305	A	314	GLY	0	0.021	0.008	44.831	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	315	PHE	0	-0.017	-0.036	40.028	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	316	TRP	0	-0.013	-0.008	41.932	0.002	0.002	0.000	0.000	0.000	0.000
308	A	317	ILE	0	0.019	0.017	36.035	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	318	THR	0	-0.043	-0.026	38.146	0.005	0.005	0.000	0.000	0.000	0.000
310	A	319	SER	0	-0.043	0.000	36.229	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	320	ALA	0	-0.012	-0.032	34.671	0.005	0.005	0.000	0.000	0.000	0.000
312	A	321	LEU	0	0.005	0.003	35.387	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	322	GLU	-1	-0.763	-0.830	31.294	-0.104	-0.104	0.000	0.000	0.000	0.000
314	A	323	SER	0	-0.031	-0.042	29.927	0.007	0.007	0.000	0.000	0.000	0.000
315	A	324	ASN	0	-0.026	-0.059	32.478	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	325	LEU	0	-0.033	0.011	24.618	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	326	GLY	0	0.078	0.023	29.104	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	327	LEU	0	-0.023	-0.003	29.951	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	328	ALA	0	0.006	0.006	30.390	0.002	0.002	0.000	0.000	0.000	0.000
320	A	329	ALA	0	0.022	0.020	27.919	0.000	0.000	0.000	0.000	0.000	0.000
321	A	330	ILE	0	0.012	-0.007	29.794	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	331	ALA	0	-0.011	0.012	32.705	0.004	0.004	0.000	0.000	0.000	0.000
323	A	332	GLN	0	-0.008	-0.019	29.380	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	333	TRP	0	0.025	0.018	30.902	0.004	0.004	0.000	0.000	0.000	0.000
325	A	334	THR	0	-0.011	-0.034	32.820	0.005	0.005	0.000	0.000	0.000	0.000
326	A	335	ALA	0	-0.010	-0.004	35.860	0.005	0.005	0.000	0.000	0.000	0.000
327	A	336	LEU	0	-0.032	-0.004	31.565	0.004	0.004	0.000	0.000	0.000	0.000
328	A	337	TYR	0	-0.094	-0.050	34.298	0.001	0.001	0.000	0.000	0.000	0.000
329	A	338	GLN	0	-0.036	0.000	38.920	0.007	0.007	0.000	0.000	0.000	0.000
330	A	339	PRO	0	0.004	0.016	40.634	0.004	0.004	0.000	0.000	0.000	0.000
331	A	340	THR	0	0.021	0.003	43.552	0.001	0.001	0.000	0.000	0.000	0.000
332	A	341	MET	0	-0.019	0.010	45.915	0.002	0.002	0.000	0.000	0.000	0.000
333	A	342	PRO	0	0.017	-0.003	45.752	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	343	GLN	0	0.014	0.007	41.201	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	344	GLY	0	0.056	0.026	42.012	0.002	0.002	0.000	0.000	0.000	0.000
336	A	345	LEU	0	-0.044	-0.037	37.029	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	346	GLY	0	0.063	0.027	39.391	0.004	0.004	0.000	0.000	0.000	0.000
338	A	347	THR	0	-0.035	-0.024	38.897	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	348	GLY	0	0.089	0.042	39.959	0.004	0.004	0.000	0.000	0.000	0.000
340	A	349	GLN	0	-0.052	-0.032	40.604	0.000	0.000	0.000	0.000	0.000	0.000
341	A	350	LEU	0	0.051	0.037	39.866	0.003	0.003	0.000	0.000	0.000	0.000
342	A	351	TYR	0	-0.036	-0.038	36.116	0.004	0.004	0.000	0.000	0.000	0.000
343	A	352	THR	0	-0.071	-0.051	38.862	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	ASN	0	-0.014	-0.004	33.376	0.001	0.001	0.000	0.000	0.000	0.000
345	A	354	ASN	0	0.072	0.055	33.524	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	355	LEU	0	0.024	0.019	27.609	0.003	0.003	0.000	0.000	0.000	0.000
347	A	356	PRO	0	-0.008	-0.003	31.134	0.001	0.001	0.000	0.000	0.000	0.000
348	A	357	SER	0	-0.011	-0.010	32.089	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	358	ASN	0	0.049	0.021	32.950	0.009	0.009	0.000	0.000	0.000	0.000
350	A	359	LEU	0	-0.002	0.036	34.212	0.001	0.001	0.000	0.000	0.000	0.000
351	A	360	ALA	0	0.002	-0.003	37.471	0.003	0.003	0.000	0.000	0.000	0.000
352	A	361	VAL	0	0.006	-0.006	41.266	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	362	ASP	-1	-0.836	-0.888	44.173	-0.054	-0.054	0.000	0.000	0.000	0.000
354	A	363	GLY	0	0.057	0.023	47.582	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	364	GLY	0	-0.002	0.018	48.224	0.000	0.000	0.000	0.000	0.000	0.000
356	A	365	LEU	0	-0.024	-0.020	45.411	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	366	LEU	0	-0.017	-0.016	38.069	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	GLY	0	0.023	0.003	39.722	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	368	VAL	0	-0.050	-0.034	34.784	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)