FMO DATABASE

FMODB ID: G64Y1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5252705.575945
FMO2-HF: Nuclear repulsion	5112370.02954
FMO2-HF: Total energy	-140335.546406
FMO2-MP2: Total energy	-140736.759452

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.
-12.924	-9.934	4.626	-3.528	-4.088	-0.021

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 : 0.013 / q_NPA : -0.010

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	-0.018	-0.020	3.825	-1.536	-0.219	-0.019	-0.601	-0.697	0.003
4	A	6	GLU	-1	-0.922	-0.967	2.132	-5.180	-4.397	4.640	-2.464	-2.959	-0.021
5	A	7	ASP	-1	-0.877	-0.937	3.628	-6.788	-5.898	0.005	-0.463	-0.432	-0.003
6	A	8	VAL	0	-0.085	-0.046	5.653	0.875	0.875	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.010	-0.005	7.664	0.310	0.310	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.017	0.015	7.405	0.252	0.252	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.001	0.001	9.158	0.231	0.231	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.002	0.001	11.562	0.156	0.156	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.950	-0.979	12.303	-0.654	-0.654	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.942	-0.964	13.438	-0.459	-0.459	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.904	-0.967	15.233	-0.375	-0.375	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.025	-0.007	16.966	0.077	0.077	0.000	0.000	0.000	0.000
15	A	17	CYS	0	-0.049	-0.019	17.922	0.072	0.072	0.000	0.000	0.000	0.000
16	A	18	MET	0	0.006	-0.006	18.468	0.073	0.073	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.014	0.001	21.309	0.048	0.048	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.003	-0.001	22.525	0.033	0.033	0.000	0.000	0.000	0.000
19	A	21	MET	0	-0.033	-0.021	23.445	0.024	0.024	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.004	0.000	25.665	0.010	0.010	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.036	-0.019	26.058	0.022	0.022	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.010	0.022	28.345	0.018	0.018	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.064	-0.017	30.112	0.014	0.014	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.020	-0.016	31.743	0.012	0.012	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.017	-0.011	33.361	0.007	0.007	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.025	0.003	34.857	0.010	0.010	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.017	0.029	35.629	0.008	0.008	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.005	0.013	37.534	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	MET	0	0.027	0.008	40.322	0.007	0.007	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.021	-0.013	39.340	0.005	0.005	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.003	-0.001	41.515	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.870	0.929	43.150	0.077	0.077	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.001	-0.021	44.924	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.004	-0.002	44.606	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.062	-0.032	46.625	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.877	-0.927	49.039	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.042	-0.021	47.873	0.003	0.003	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.038	0.032	51.193	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.027	-0.022	45.911	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.035	0.000	44.591	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.910	-0.956	48.390	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.059	-0.013	50.882	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.018	-0.016	45.206	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.020	-0.009	48.887	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.942	0.963	50.908	0.043	0.043	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.820	-0.880	51.484	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.021	0.020	49.457	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.053	-0.025	48.031	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.886	0.944	47.970	0.033	0.033	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.021	-0.005	44.469	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.034	-0.016	46.487	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.066	0.037	45.514	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.029	0.007	44.736	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.891	-0.962	46.699	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.862	-0.919	49.471	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.023	-0.013	47.444	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.004	-0.005	49.663	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.045	-0.021	52.186	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.820	0.891	53.648	0.043	0.043	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.028	0.005	51.694	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.020	-0.008	55.640	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.004	-0.001	57.921	0.002	0.002	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.007	0.009	57.340	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.025	0.005	53.304	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.011	0.004	55.973	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.000	0.001	49.682	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.049	0.023	52.750	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.002	-0.001	47.674	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.001	-0.002	47.856	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.050	0.025	47.923	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.858	-0.933	42.671	-0.089	-0.089	0.000	0.000	0.000	0.000
72	A	74	MET	0	-0.034	-0.023	43.243	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.054	0.021	43.440	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.775	-0.850	41.269	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.862	0.937	38.221	0.100	0.100	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.014	-0.001	38.910	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.013	0.008	40.137	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.962	0.988	34.865	0.111	0.111	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.014	0.004	34.515	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.025	-0.005	35.885	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.016	-0.009	36.783	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.089	-0.024	31.795	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.023	0.000	31.924	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.930	-0.952	34.750	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.058	-0.037	37.245	0.007	0.007	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.058	-0.041	39.820	0.007	0.007	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.932	0.971	39.082	0.049	0.049	0.000	0.000	0.000	0.000
88	A	90	CYS	0	-0.013	-0.012	37.105	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.024	0.005	37.399	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.005	-0.018	33.662	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.920	-0.945	36.830	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.891	-0.947	37.870	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.923	0.954	39.872	0.042	0.042	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.960	-0.985	43.604	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.023	-0.009	41.177	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.943	0.978	40.316	0.059	0.059	0.000	0.000	0.000	0.000
97	A	99	TYR	0	0.018	0.012	32.912	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.932	-0.969	39.100	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.787	0.861	37.055	0.084	0.084	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.828	0.913	40.701	0.050	0.050	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.010	-0.040	39.359	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.009	0.004	43.037	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.049	0.032	43.642	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.033	0.022	41.281	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.002	-0.016	41.103	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.026	0.020	41.609	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.045	0.030	44.048	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.953	0.988	46.538	0.042	0.042	0.000	0.000	0.000	0.000
109	A	111	TRP	0	-0.021	-0.014	46.579	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.021	-0.011	43.978	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.008	-0.012	48.648	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	PRO	0	-0.006	0.013	51.881	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.051	0.031	54.564	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.933	-0.983	56.200	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.910	-0.948	58.893	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.021	-0.003	58.891	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.071	-0.032	55.641	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.032	-0.025	51.260	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	MET	0	0.019	-0.003	47.454	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.012	0.013	48.972	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.051	0.025	50.010	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.020	0.003	47.786	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.045	-0.013	46.095	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.015	-0.011	47.375	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	MET	0	0.007	0.016	49.929	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.007	-0.008	45.520	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.020	-0.017	43.172	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.791	-0.863	46.311	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.959	0.963	48.829	0.073	0.073	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.011	0.016	49.862	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.025	0.016	48.663	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	MET	0	-0.045	-0.023	42.081	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.884	-0.941	45.620	-0.084	-0.084	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.021	-0.004	47.253	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.026	-0.007	41.723	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.092	-0.030	42.067	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	TYR	0	0.038	0.022	44.478	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.011	0.009	40.489	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.967	0.980	40.081	0.104	0.104	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.876	-0.951	42.152	-0.089	-0.089	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.045	-0.019	45.650	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.055	-0.019	40.820	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.093	-0.045	41.408	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.913	-0.955	45.038	-0.076	-0.076	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.023	0.004	48.009	0.004	0.004	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.020	-0.027	49.789	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.021	-0.015	49.932	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.010	0.012	46.202	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.051	0.039	48.802	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.009	-0.009	51.335	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.829	0.934	48.839	0.075	0.075	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.008	0.020	50.375	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.062	-0.056	51.806	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.029	-0.004	55.744	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.052	-0.013	57.172	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.008	-0.002	56.602	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.070	0.022	54.235	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.008	-0.019	56.187	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.900	-0.947	59.507	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.010	-0.048	57.154	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.006	0.010	56.090	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	GLY	0	-0.025	-0.005	60.744	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.092	-0.049	61.306	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.798	-0.871	58.225	-0.054	-0.054	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.013	-0.006	61.137	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.773	0.857	54.219	0.059	0.059	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.053	0.019	52.879	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.066	0.046	57.515	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.907	0.959	59.914	0.045	0.045	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.015	0.013	53.516	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.017	0.003	54.737	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	ASN	0	0.013	-0.007	56.297	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.990	-0.998	56.996	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.030	0.015	53.642	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	MET	0	0.013	0.000	53.923	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.946	0.978	55.559	0.042	0.042	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.006	-0.017	54.420	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	HIS	0	0.065	0.037	49.976	0.002	0.002	0.000	0.000	0.000	0.000
179	A	181	SER	0	0.030	0.003	53.456	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.023	-0.001	56.409	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.004	0.003	51.833	0.002	0.002	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.010	-0.008	50.581	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.000	-0.006	54.502	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.913	0.965	57.267	0.034	0.034	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.903	0.960	52.423	0.038	0.038	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.009	-0.007	55.757	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.051	-0.029	57.148	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.966	-0.959	56.061	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.041	-0.035	53.072	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.117	-0.111	56.578	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.010	-0.014	58.242	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.005	0.008	60.841	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	PHE	0	0.009	0.003	61.737	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.764	-0.823	65.133	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.954	-0.993	67.498	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.141	-0.122	67.496	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.068	-0.028	66.199	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.097	-0.127	69.631	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.035	-0.027	72.275	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.031	-0.012	64.786	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.009	-0.004	67.628	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.909	-0.967	63.210	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.004	-0.010	63.031	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.011	0.011	62.581	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.019	0.014	62.469	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.010	0.012	64.216	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ILE	0	-0.016	-0.017	65.031	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.047	0.018	66.304	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.033	-0.017	63.653	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	THR	0	0.006	-0.006	60.849	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.061	0.036	63.364	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	HIS	0	0.030	0.028	66.426	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.004	0.008	63.676	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.001	-0.008	62.241	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.046	-0.029	65.727	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.047	-0.027	68.230	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	HIS	0	-0.064	-0.019	64.324	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	HIS	0	-0.011	-0.005	64.175	0.002	0.002	0.000	0.000	0.000	0.000
219	A	221	SER	0	0.023	0.015	69.384	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	HIS	0	-0.039	-0.014	69.620	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.014	0.000	67.824	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.876	0.929	71.994	0.018	0.018	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.046	0.022	70.673	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.014	-0.008	70.564	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	ASN	0	-0.019	-0.029	67.475	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.015	0.000	67.441	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.735	-0.867	64.982	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.007	-0.012	65.632	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.030	-0.024	69.123	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	HIS	0	-0.019	-0.015	66.424	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	VAL	0	0.005	0.030	65.987	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.011	-0.019	68.869	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.074	-0.025	71.245	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.912	-0.951	70.345	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.068	-0.023	70.807	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.017	0.005	70.516	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.014	-0.009	73.345	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.024	0.010	68.822	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.002	-0.008	73.898	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.023	0.012	73.696	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.010	-0.002	70.411	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.020	-0.002	73.333	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	HIS	0	-0.006	-0.012	70.628	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.034	-0.023	72.495	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.030	0.018	71.934	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	GLY	0	-0.050	-0.051	71.254	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.827	-0.921	67.605	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	250	MET	0	0.029	0.025	61.268	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	PHE	0	-0.012	-0.006	60.713	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.899	0.968	66.230	0.026	0.026	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.035	-0.036	69.787	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.012	0.008	66.333	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	PRO	0	-0.039	-0.010	69.761	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.035	0.018	71.029	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.015	0.002	71.049	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ASP	-1	-0.738	-0.770	70.327	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	259	ALA	0	-0.021	-0.024	65.355	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	ILE	0	0.004	0.021	63.479	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.036	-0.008	59.908	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	MET	0	0.016	-0.008	58.899	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.941	0.980	56.313	0.038	0.038	0.000	0.000	0.000	0.000
262	A	264	TRP	0	-0.033	-0.023	51.614	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.034	0.037	54.996	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	266	LEU	0	0.031	-0.011	54.310	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	HIS	1	0.816	0.903	49.565	0.054	0.054	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.853	-0.922	51.500	-0.055	-0.055	0.000	0.000	0.000	0.000
267	A	269	TRP	0	-0.050	-0.024	54.104	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	SER	0	0.075	0.037	52.950	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.790	-0.905	51.299	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	272	ALA	0	-0.020	-0.011	54.214	0.002	0.002	0.000	0.000	0.000	0.000
271	A	273	HIS	0	0.028	0.003	57.324	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	CYS	0	-0.014	0.004	55.367	0.001	0.001	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.012	0.012	57.932	0.002	0.002	0.000	0.000	0.000	0.000
274	A	276	THR	0	-0.029	-0.007	59.615	0.002	0.002	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.004	0.010	59.363	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.015	0.001	57.186	0.001	0.001	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.896	0.957	61.800	0.026	0.026	0.000	0.000	0.000	0.000
278	A	280	ASN	0	-0.025	-0.021	64.611	0.002	0.002	0.000	0.000	0.000	0.000
279	A	281	CYS	0	-0.046	-0.028	63.645	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	TYR	0	-0.012	-0.011	64.676	0.002	0.002	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.859	-0.944	66.361	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	284	ALA	0	-0.052	0.000	68.837	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.048	-0.003	65.348	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.020	-0.002	69.982	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.987	-0.998	71.281	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	288	LYS	1	0.941	0.973	72.025	0.016	0.016	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.008	0.000	68.800	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	GLY	0	0.060	0.045	67.656	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.825	0.903	62.354	0.023	0.023	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.022	0.019	60.096	0.000	0.000	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.015	-0.010	58.547	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	VAL	0	0.021	0.014	54.205	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	VAL	0	-0.024	-0.006	53.772	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.796	-0.917	50.489	-0.049	-0.049	0.000	0.000	0.000	0.000
295	A	297	CYS	0	-0.034	0.005	45.695	0.000	0.000	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.011	-0.012	44.590	0.002	0.002	0.000	0.000	0.000	0.000
297	A	299	LEU	0	-0.034	-0.008	41.111	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	300	PRO	0	-0.032	-0.008	38.037	0.004	0.004	0.000	0.000	0.000	0.000
299	A	301	VAL	0	0.025	-0.009	37.377	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.070	-0.025	33.263	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	303	THR	0	0.049	0.019	30.064	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	ASP	-1	-0.913	-0.947	29.800	-0.101	-0.101	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.011	0.009	27.898	0.003	0.003	0.000	0.000	0.000	0.000
304	A	306	VAL	0	-0.013	-0.011	29.874	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	307	PRO	0	0.067	0.013	32.441	0.004	0.004	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.908	0.958	35.409	0.062	0.062	0.000	0.000	0.000	0.000
307	A	309	ALA	0	0.037	0.017	34.905	0.004	0.004	0.000	0.000	0.000	0.000
308	A	310	GLN	0	0.040	0.018	31.533	0.007	0.007	0.000	0.000	0.000	0.000
309	A	311	GLY	0	0.016	0.013	36.494	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	VAL	0	0.005	-0.003	40.004	0.003	0.003	0.000	0.000	0.000	0.000
311	A	313	PHE	0	0.043	0.012	35.135	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	HIS	0	-0.054	-0.021	36.613	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	315	VAL	0	-0.021	-0.008	40.900	0.001	0.001	0.000	0.000	0.000	0.000
314	A	316	ASP	-1	-0.835	-0.924	41.927	-0.076	-0.076	0.000	0.000	0.000	0.000
315	A	317	MET	0	-0.004	-0.003	39.110	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	ILE	0	-0.055	-0.028	42.549	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	MET	0	-0.024	-0.004	45.443	0.002	0.002	0.000	0.000	0.000	0.000
318	A	320	LEU	0	0.021	0.017	42.376	0.002	0.002	0.000	0.000	0.000	0.000
319	A	321	ALA	0	-0.017	-0.003	44.895	0.001	0.001	0.000	0.000	0.000	0.000
320	A	322	HIS	0	0.017	-0.017	46.639	0.003	0.003	0.000	0.000	0.000	0.000
321	A	323	ASN	0	-0.050	-0.033	49.688	0.003	0.003	0.000	0.000	0.000	0.000
322	A	324	PRO	0	0.041	0.033	47.891	0.001	0.001	0.000	0.000	0.000	0.000
323	A	325	GLY	0	-0.063	-0.008	49.137	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	GLY	0	-0.026	-0.010	50.967	0.002	0.002	0.000	0.000	0.000	0.000
325	A	327	ARG	1	0.928	0.957	44.624	0.062	0.062	0.000	0.000	0.000	0.000
326	A	328	GLU	-1	-0.809	-0.892	44.549	-0.057	-0.057	0.000	0.000	0.000	0.000
327	A	329	ARG	1	0.803	0.878	45.934	0.049	0.049	0.000	0.000	0.000	0.000
328	A	330	TYR	0	-0.028	-0.006	38.769	0.001	0.001	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.812	-0.917	45.122	-0.035	-0.035	0.000	0.000	0.000	0.000
330	A	332	ARG	1	0.933	0.946	43.115	0.047	0.047	0.000	0.000	0.000	0.000
331	A	333	GLU	-1	-0.803	-0.893	46.005	-0.055	-0.055	0.000	0.000	0.000	0.000
332	A	334	PHE	0	0.039	0.017	48.802	0.002	0.002	0.000	0.000	0.000	0.000
333	A	335	ARG	1	0.811	0.908	49.510	0.034	0.034	0.000	0.000	0.000	0.000
334	A	336	ASP	-1	-0.911	-0.953	50.413	-0.036	-0.036	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.017	-0.008	53.038	0.002	0.002	0.000	0.000	0.000	0.000
336	A	338	ALA	0	0.003	0.008	55.350	0.001	0.001	0.000	0.000	0.000	0.000
337	A	339	LYS	1	0.896	0.942	56.368	0.027	0.027	0.000	0.000	0.000	0.000
338	A	340	ALA	0	-0.017	-0.005	57.416	0.001	0.001	0.000	0.000	0.000	0.000
339	A	341	ALA	0	-0.026	-0.003	59.143	0.001	0.001	0.000	0.000	0.000	0.000
340	A	342	GLY	0	-0.002	0.005	61.452	0.001	0.001	0.000	0.000	0.000	0.000
341	A	343	PHE	0	-0.039	-0.018	60.064	0.001	0.001	0.000	0.000	0.000	0.000
342	A	344	SER	0	-0.018	-0.012	60.389	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	GLY	0	-0.028	-0.019	59.179	0.000	0.000	0.000	0.000	0.000	0.000
344	A	346	PHE	0	-0.012	-0.015	51.268	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.876	0.943	54.369	0.025	0.025	0.000	0.000	0.000	0.000
346	A	348	ALA	0	0.043	0.044	50.381	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	349	THR	0	0.000	-0.003	51.529	0.002	0.002	0.000	0.000	0.000	0.000
348	A	350	TYR	0	-0.009	0.018	45.514	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	351	ILE	0	0.011	0.016	49.644	0.002	0.002	0.000	0.000	0.000	0.000
350	A	352	TYR	0	0.009	-0.032	48.787	0.001	0.001	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.028	0.002	45.997	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	354	ASN	0	-0.002	-0.021	43.212	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	355	ALA	0	0.001	0.018	45.956	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	TRP	0	0.001	-0.012	44.925	0.003	0.003	0.000	0.000	0.000	0.000
355	A	357	ALA	0	0.035	0.012	50.768	0.000	0.000	0.000	0.000	0.000	0.000
356	A	358	ILE	0	-0.029	-0.032	50.556	0.001	0.001	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.770	-0.818	54.629	-0.024	-0.024	0.000	0.000	0.000	0.000
358	A	360	PHE	0	-0.008	0.000	54.778	0.000	0.000	0.000	0.000	0.000	0.000
359	A	361	ILE	0	-0.015	-0.016	59.291	0.001	0.001	0.000	0.000	0.000	0.000
360	A	362	LYS	1	0.835	0.929	62.089	0.022	0.022	0.000	0.000	0.000	0.000

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