FMO DATABASE

FMODB ID: 856NY

Calculation Name: 4PGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PGG

Chain ID: A

ChEMBL ID:

UniProt ID: C5YH12

Base Structure: X-ray

Registration Date: 2023-06-26

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	360
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5253221.551648
FMO2-HF: Nuclear repulsion	5112884.805955
FMO2-HF: Total energy	-140336.745693
FMO2-MP2: Total energy	-140738.074861

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:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-11.049	-7.697	4.653	-3.719	-4.287	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.011

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	ALA	0	-0.012	-0.015	3.825	-1.617	-0.268	-0.019	-0.613	-0.717	0.003
4	A	6	GLU	-1	-0.923	-0.968	2.275	-6.040	-4.502	4.671	-2.954	-3.256	-0.027
5	A	7	ASP	-1	-0.879	-0.936	4.045	-3.903	-3.438	0.001	-0.152	-0.314	0.000
6	A	8	VAL	0	-0.087	-0.049	5.829	0.749	0.749	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.012	-0.005	7.649	0.256	0.256	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.018	0.017	7.495	0.213	0.213	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.002	-0.001	9.320	0.201	0.201	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.004	0.006	11.730	0.126	0.126	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.961	-0.982	12.484	-0.579	-0.579	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.930	-0.968	13.596	-0.367	-0.367	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.913	-0.966	15.384	-0.283	-0.283	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.025	-0.010	17.142	0.064	0.064	0.000	0.000	0.000	0.000
15	A	17	CYS	0	-0.048	-0.019	18.073	0.059	0.059	0.000	0.000	0.000	0.000
16	A	18	MET	0	0.005	-0.003	18.369	0.061	0.061	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.014	0.000	21.476	0.040	0.040	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.001	-0.001	22.689	0.028	0.028	0.000	0.000	0.000	0.000
19	A	21	MET	0	-0.027	-0.018	23.716	0.019	0.019	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.011	-0.006	25.822	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.022	-0.017	26.299	0.019	0.019	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.025	0.009	28.505	0.015	0.015	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.063	-0.022	30.264	0.012	0.012	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.012	-0.006	31.894	0.011	0.011	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.008	-0.008	33.527	0.006	0.006	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.021	-0.001	34.991	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.021	0.038	35.583	0.007	0.007	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.016	0.014	37.702	0.007	0.007	0.000	0.000	0.000	0.000
29	A	31	MET	0	0.036	0.015	40.479	0.006	0.006	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.020	-0.019	39.443	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.007	-0.004	41.683	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.831	0.908	43.317	0.062	0.062	0.000	0.000	0.000	0.000
33	A	35	ASN	0	0.007	-0.015	45.244	0.005	0.005	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.005	-0.005	44.735	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.060	-0.031	46.784	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.850	-0.909	49.206	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.039	-0.017	48.047	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.029	0.026	51.334	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.024	-0.019	46.083	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.034	0.002	44.851	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.839	-0.918	48.555	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.055	-0.008	51.104	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.011	-0.010	45.336	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.032	-0.017	49.008	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.877	0.920	50.998	0.032	0.032	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.811	-0.889	51.750	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.024	0.024	49.559	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.058	-0.029	48.143	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.885	0.950	48.081	0.020	0.020	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.025	-0.005	44.544	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.033	-0.014	46.582	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.070	0.047	45.588	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.020	0.004	44.757	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.882	-0.957	46.762	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.838	-0.906	49.584	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.033	-0.019	47.494	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.015	-0.006	49.727	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.047	-0.020	52.242	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.809	0.894	53.170	0.029	0.029	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.033	0.005	51.761	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.015	-0.008	55.783	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.004	-0.004	58.077	0.002	0.002	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.001	0.012	57.478	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.025	0.003	53.350	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.015	0.006	56.102	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.002	0.001	49.694	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.048	0.021	52.777	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.001	-0.002	47.816	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.002	-0.002	47.966	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.049	0.024	48.046	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.800	-0.888	42.664	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	74	MET	0	-0.021	-0.014	43.303	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.056	0.021	43.572	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.726	-0.816	40.785	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.790	0.888	39.090	0.075	0.075	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.017	0.001	39.048	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.003	0.002	40.287	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.892	0.939	34.736	0.079	0.079	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.003	0.013	34.548	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.024	0.000	36.044	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.014	-0.008	36.936	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.088	-0.029	31.979	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.021	0.002	31.736	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.939	-0.956	34.674	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.050	-0.035	37.419	0.005	0.005	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.067	-0.045	39.996	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.944	0.979	39.176	0.030	0.030	0.000	0.000	0.000	0.000
88	A	90	CYS	0	-0.021	-0.017	37.177	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.010	0.011	37.494	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.005	-0.022	33.859	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.926	-0.944	36.925	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.888	-0.959	38.303	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.860	0.908	39.956	0.025	0.025	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.908	-0.944	43.686	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.001	0.011	41.255	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.894	0.951	40.388	0.036	0.036	0.000	0.000	0.000	0.000
97	A	99	TYR	0	0.014	0.005	32.995	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.883	-0.930	39.168	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.815	0.883	37.225	0.060	0.060	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.781	0.866	40.777	0.031	0.031	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.007	-0.047	39.487	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.019	0.011	43.113	0.004	0.004	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.034	0.024	43.733	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.031	0.025	41.408	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.011	-0.007	41.425	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.020	0.013	41.558	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.049	0.028	44.233	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.958	0.994	46.716	0.028	0.028	0.000	0.000	0.000	0.000
109	A	111	TRP	0	-0.014	-0.010	46.473	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.016	-0.007	44.133	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.023	-0.027	48.830	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	PRO	0	-0.017	0.009	52.060	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.006	-0.026	54.742	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.864	-0.932	56.385	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.833	-0.887	58.887	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.024	-0.002	59.077	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.049	-0.021	55.869	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.025	-0.025	51.531	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	MET	0	0.018	0.002	47.814	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.004	0.007	49.154	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.038	0.018	50.192	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.036	0.012	47.970	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.028	-0.001	46.232	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.009	-0.006	47.557	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	MET	0	-0.003	0.009	50.105	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.045	-0.032	45.769	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.016	-0.011	43.442	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.792	-0.855	46.484	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.828	0.887	48.973	0.063	0.063	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.004	0.005	50.024	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.025	0.011	48.828	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	MET	0	-0.037	-0.017	42.078	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.768	-0.868	45.784	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.012	-0.012	47.292	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.016	-0.005	42.101	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.098	-0.033	42.386	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	TYR	0	0.037	0.018	44.634	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.014	0.012	40.667	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.901	0.944	40.494	0.091	0.091	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.830	-0.924	42.249	-0.081	-0.081	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.030	-0.003	45.744	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.048	-0.019	40.712	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.072	-0.031	41.435	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.853	-0.920	45.015	-0.069	-0.069	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.010	0.011	47.987	0.004	0.004	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.022	-0.026	49.769	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.022	-0.013	49.910	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.019	0.019	46.344	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.042	0.033	48.923	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.002	-0.009	51.506	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.770	0.887	48.939	0.068	0.068	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.031	0.005	50.558	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.061	-0.049	52.019	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.023	-0.002	55.906	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.070	-0.025	57.339	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.002	-0.047	56.702	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.044	0.016	54.378	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.009	-0.019	56.107	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.837	-0.880	59.644	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.023	-0.038	57.341	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.014	0.019	56.357	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	GLY	0	-0.028	-0.006	60.922	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.087	-0.053	61.566	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.770	-0.864	58.265	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.015	-0.007	61.309	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.751	0.844	54.270	0.049	0.049	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.046	0.011	53.129	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.076	0.046	57.692	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.936	0.980	60.096	0.036	0.036	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.010	0.010	53.657	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.021	0.000	54.874	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	ASN	0	-0.027	-0.030	56.480	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.897	-0.936	57.340	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.045	0.029	53.829	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	MET	0	0.011	0.000	54.000	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.859	0.930	55.749	0.033	0.033	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.013	-0.029	54.436	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	HIS	0	0.066	0.035	49.690	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	SER	0	0.054	0.014	53.617	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.063	-0.010	56.495	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.001	0.008	51.997	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.002	-0.005	50.459	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.029	-0.027	54.514	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.824	0.906	57.419	0.025	0.025	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.781	0.875	52.612	0.025	0.025	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.011	-0.009	55.750	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.046	-0.026	57.144	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.846	-0.881	55.545	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.037	-0.034	52.437	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.066	-0.047	56.578	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.003	-0.010	58.244	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.045	-0.009	60.865	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	PHE	0	0.024	0.004	61.565	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.770	-0.864	65.136	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.950	-0.984	67.503	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.113	-0.080	67.423	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.059	-0.025	66.188	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.043	-0.046	69.635	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.041	-0.024	72.337	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.023	-0.009	64.810	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.012	-0.004	68.052	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.901	-0.962	63.133	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.003	-0.009	63.074	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.012	0.011	62.573	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.002	0.006	62.457	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.019	0.013	64.245	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ILE	0	-0.018	-0.021	65.044	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.040	0.016	66.310	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.032	-0.017	63.771	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.005	-0.010	61.003	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.040	0.026	63.363	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	HIS	0	0.045	0.035	66.417	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.003	0.011	63.680	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.000	-0.009	62.231	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.019	-0.015	65.720	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.056	-0.035	68.212	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	HIS	0	-0.069	-0.023	64.212	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	HIS	0	-0.008	-0.004	64.130	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	SER	0	0.024	0.015	69.381	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	HIS	0	-0.040	-0.015	69.536	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.017	0.004	67.880	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.870	0.922	71.992	0.013	0.013	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.047	0.020	70.667	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.019	-0.013	70.564	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	ASN	0	-0.011	-0.020	67.549	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.006	-0.002	67.441	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.737	-0.866	64.986	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.006	-0.007	65.424	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.024	-0.024	69.108	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	HIS	0	-0.019	-0.013	66.395	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	VAL	0	0.009	0.027	65.948	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.015	-0.018	68.914	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.085	-0.054	71.270	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.893	-0.919	70.476	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.064	-0.022	70.833	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.013	0.008	70.630	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.016	-0.008	73.437	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.026	0.009	68.939	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.001	0.003	73.933	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.026	0.003	73.696	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.027	-0.011	70.406	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.022	0.000	73.323	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	HIS	0	0.002	-0.009	70.825	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.036	-0.028	72.484	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.034	0.021	71.923	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	GLY	0	-0.051	-0.048	71.249	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.820	-0.920	67.554	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	250	MET	0	0.020	0.024	61.195	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	PHE	0	-0.017	-0.009	60.698	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.901	0.970	66.224	0.022	0.022	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.037	-0.033	69.783	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.011	0.002	66.339	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	PRO	0	-0.036	-0.009	69.758	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.032	0.016	71.028	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.014	0.002	71.050	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ASP	-1	-0.803	-0.862	70.399	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	259	ALA	0	-0.021	-0.024	65.357	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.002	0.016	63.607	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.029	-0.001	59.831	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	MET	0	0.008	-0.011	58.822	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.946	0.977	56.587	0.029	0.029	0.000	0.000	0.000	0.000
262	A	264	TRP	0	-0.028	-0.022	51.705	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.015	0.028	54.987	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	266	LEU	0	0.022	-0.009	54.288	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	HIS	1	0.781	0.878	49.663	0.045	0.045	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.829	-0.906	51.490	-0.047	-0.047	0.000	0.000	0.000	0.000
267	A	269	TRP	0	-0.021	-0.007	54.092	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	SER	0	0.089	0.035	52.944	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.781	-0.893	51.000	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	272	ALA	0	-0.010	-0.003	54.213	0.002	0.002	0.000	0.000	0.000	0.000
271	A	273	HIS	0	0.041	0.026	57.328	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	CYS	0	-0.021	-0.006	55.426	0.001	0.001	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.009	0.007	57.930	0.002	0.002	0.000	0.000	0.000	0.000
274	A	276	THR	0	-0.032	-0.009	59.617	0.002	0.002	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.015	0.016	59.447	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.014	0.005	57.133	0.001	0.001	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.874	0.921	61.803	0.022	0.022	0.000	0.000	0.000	0.000
278	A	280	ASN	0	-0.040	-0.028	64.616	0.002	0.002	0.000	0.000	0.000	0.000
279	A	281	CYS	0	-0.049	-0.031	63.646	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	TYR	0	0.002	-0.007	64.461	0.001	0.001	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.853	-0.913	66.367	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	284	ALA	0	-0.039	0.006	68.844	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.042	0.004	65.342	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.040	0.020	69.988	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.889	-0.946	71.291	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	288	LYS	1	0.839	0.909	72.038	0.012	0.012	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.014	0.007	68.812	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	GLY	0	0.069	0.047	67.665	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.790	0.895	62.380	0.017	0.017	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.024	0.020	60.239	0.000	0.000	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.023	-0.015	58.542	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	VAL	0	0.027	0.015	54.106	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	VAL	0	-0.023	-0.009	53.694	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.783	-0.909	50.555	-0.040	-0.040	0.000	0.000	0.000	0.000
295	A	297	CYS	0	-0.035	0.002	45.703	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.010	-0.012	44.724	0.001	0.001	0.000	0.000	0.000	0.000
297	A	299	LEU	0	-0.023	-0.001	40.890	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	300	PRO	0	-0.037	-0.013	38.008	0.003	0.003	0.000	0.000	0.000	0.000
299	A	301	VAL	0	0.015	-0.015	37.538	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.083	-0.057	33.174	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	303	THR	0	0.046	0.017	29.993	0.000	0.000	0.000	0.000	0.000	0.000
302	A	304	ASP	-1	-0.897	-0.910	29.804	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.010	0.008	27.860	0.002	0.002	0.000	0.000	0.000	0.000
304	A	306	VAL	0	-0.005	-0.008	29.866	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	307	PRO	0	0.069	0.016	32.435	0.002	0.002	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.885	0.950	35.422	0.047	0.047	0.000	0.000	0.000	0.000
307	A	309	ALA	0	0.039	0.019	34.892	0.003	0.003	0.000	0.000	0.000	0.000
308	A	310	GLN	0	0.050	0.021	31.351	0.004	0.004	0.000	0.000	0.000	0.000
309	A	311	GLY	0	0.012	0.019	36.482	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	VAL	0	-0.005	-0.008	39.995	0.002	0.002	0.000	0.000	0.000	0.000
311	A	313	PHE	0	0.048	0.015	34.898	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	HIS	0	-0.064	-0.033	36.637	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	315	VAL	0	-0.015	-0.005	40.931	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	ASP	-1	-0.829	-0.916	41.912	-0.064	-0.064	0.000	0.000	0.000	0.000
315	A	317	MET	0	-0.007	-0.004	39.106	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	ILE	0	-0.049	-0.027	42.531	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	MET	0	-0.017	0.002	45.511	0.002	0.002	0.000	0.000	0.000	0.000
318	A	320	LEU	0	0.030	0.018	42.186	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	ALA	0	-0.013	-0.004	45.007	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	HIS	0	0.013	-0.017	46.716	0.002	0.002	0.000	0.000	0.000	0.000
321	A	323	ASN	0	-0.069	-0.041	49.688	0.002	0.002	0.000	0.000	0.000	0.000
322	A	324	PRO	0	0.032	0.028	47.902	0.001	0.001	0.000	0.000	0.000	0.000
323	A	325	GLY	0	-0.054	-0.002	49.124	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	GLY	0	-0.028	-0.008	50.955	0.002	0.002	0.000	0.000	0.000	0.000
325	A	327	ARG	1	0.922	0.957	44.328	0.054	0.054	0.000	0.000	0.000	0.000
326	A	328	GLU	-1	-0.831	-0.914	44.552	-0.046	-0.046	0.000	0.000	0.000	0.000
327	A	329	ARG	1	0.792	0.866	45.930	0.042	0.042	0.000	0.000	0.000	0.000
328	A	330	TYR	0	-0.009	-0.002	38.736	0.001	0.001	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.777	-0.891	45.126	-0.027	-0.027	0.000	0.000	0.000	0.000
330	A	332	ARG	1	0.922	0.949	43.319	0.039	0.039	0.000	0.000	0.000	0.000
331	A	333	GLU	-1	-0.793	-0.885	46.201	-0.047	-0.047	0.000	0.000	0.000	0.000
332	A	334	PHE	0	0.030	0.013	48.560	0.002	0.002	0.000	0.000	0.000	0.000
333	A	335	ARG	1	0.763	0.872	49.625	0.028	0.028	0.000	0.000	0.000	0.000
334	A	336	ASP	-1	-0.905	-0.956	50.149	-0.031	-0.031	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.016	-0.007	52.695	0.001	0.001	0.000	0.000	0.000	0.000
336	A	338	ALA	0	0.007	0.010	55.357	0.001	0.001	0.000	0.000	0.000	0.000
337	A	339	LYS	1	0.812	0.897	56.361	0.022	0.022	0.000	0.000	0.000	0.000
338	A	340	ALA	0	-0.017	-0.004	57.377	0.001	0.001	0.000	0.000	0.000	0.000
339	A	341	ALA	0	-0.024	-0.004	59.154	0.000	0.000	0.000	0.000	0.000	0.000
340	A	342	GLY	0	0.007	0.012	61.462	0.001	0.001	0.000	0.000	0.000	0.000
341	A	343	PHE	0	-0.026	-0.005	60.085	0.001	0.001	0.000	0.000	0.000	0.000
342	A	344	SER	0	0.015	0.007	60.403	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	GLY	0	-0.028	-0.021	59.201	0.000	0.000	0.000	0.000	0.000	0.000
344	A	346	PHE	0	-0.004	-0.009	51.291	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.867	0.928	54.378	0.018	0.018	0.000	0.000	0.000	0.000
346	A	348	ALA	0	0.038	0.041	50.411	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	349	THR	0	0.006	0.001	51.568	0.002	0.002	0.000	0.000	0.000	0.000
348	A	350	TYR	0	0.000	0.012	45.392	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	351	ILE	0	0.009	0.014	49.647	0.002	0.002	0.000	0.000	0.000	0.000
350	A	352	TYR	0	0.013	-0.022	48.786	0.001	0.001	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.025	-0.001	45.976	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	354	ASN	0	-0.007	-0.021	42.333	0.000	0.000	0.000	0.000	0.000	0.000
353	A	355	ALA	0	0.017	0.029	45.949	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	356	TRP	0	-0.009	-0.017	44.676	0.003	0.003	0.000	0.000	0.000	0.000
355	A	357	ALA	0	0.041	0.016	50.768	0.000	0.000	0.000	0.000	0.000	0.000
356	A	358	ILE	0	-0.038	-0.038	50.521	0.001	0.001	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.763	-0.845	54.634	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	360	PHE	0	0.003	0.001	54.688	0.000	0.000	0.000	0.000	0.000	0.000
359	A	361	ILE	0	-0.016	-0.017	59.299	0.001	0.001	0.000	0.000	0.000	0.000
360	A	362	LYS	1	0.807	0.906	62.100	0.018	0.018	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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