FMO DATABASE

FMODB ID: 4JG5N

Calculation Name: 5AY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AY7

Chain ID: A

ChEMBL ID:

UniProt ID: A0A140

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5229412.063096
FMO2-HF: Nuclear repulsion	5100205.290619
FMO2-HF: Total energy	-129206.772477
FMO2-MP2: Total energy	-129583.628532

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:GLY)

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

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.
-43.868	-41.7	21.985	-12.62	-11.534	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.030

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	LYS	1	0.814	0.906	3.247	4.924	6.003	0.029	-0.438	-0.670	0.001
4	A	6	ASP	-1	-0.883	-0.944	2.435	-14.464	-11.393	3.784	-3.510	-3.346	-0.039
5	A	7	ALA	0	-0.028	-0.015	4.153	1.681	1.869	-0.001	-0.037	-0.149	0.000
6	A	8	TYR	0	-0.014	-0.021	5.976	0.721	0.721	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.892	0.954	7.709	1.351	1.351	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.892	-0.931	9.433	-0.572	-0.572	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.074	-0.040	11.377	0.225	0.225	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.067	0.019	11.797	0.116	0.116	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.897	0.969	10.272	0.563	0.563	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.006	0.004	7.013	0.164	0.164	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.021	-0.009	8.634	-0.249	-0.249	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.042	-0.006	10.612	0.096	0.096	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.012	0.016	12.462	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.047	-0.026	14.002	0.035	0.035	0.000	0.000	0.000	0.000
17	A	19	ASN	0	0.028	-0.001	16.657	0.005	0.005	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.004	-0.038	18.741	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.815	0.905	18.644	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.005	-0.024	14.449	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.004	0.011	14.526	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.012	-0.006	16.623	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.815	-0.889	17.013	0.066	0.066	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.035	0.003	15.666	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.831	-0.913	13.639	0.234	0.234	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.000	0.018	12.003	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.045	0.038	11.162	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.841	0.919	10.107	-0.447	-0.447	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.067	-0.030	6.854	0.184	0.184	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.017	-0.001	6.505	-0.228	-0.228	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.028	0.011	7.456	-0.322	-0.322	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.817	0.909	3.110	-2.791	-2.331	0.098	-0.191	-0.367	0.000
33	A	35	GLU	-1	-0.743	-0.842	2.341	-3.141	-1.772	4.965	-3.379	-2.956	-0.032
34	A	36	PHE	0	-0.018	0.005	3.824	-1.122	-1.293	0.000	0.067	0.105	0.000
35	A	37	ASN	0	0.046	0.011	6.478	-0.101	-0.101	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.061	0.031	8.977	0.239	0.239	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.002	0.016	10.810	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.034	0.025	13.980	0.038	0.038	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.041	0.017	17.307	0.016	0.016	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.856	-0.893	19.158	-0.112	-0.112	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.005	-0.049	20.853	0.023	0.023	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.006	0.004	23.288	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	MET	0	0.010	0.006	22.345	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.874	0.979	24.698	0.148	0.148	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.019	0.007	28.082	0.006	0.006	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.001	-0.005	31.867	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.053	-0.032	28.584	0.006	0.006	0.000	0.000	0.000	0.000
48	A	50	THR	0	0.032	0.017	28.544	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.748	-0.840	31.325	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.008	0.021	34.706	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.801	0.863	37.102	0.070	0.070	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.898	0.964	39.372	0.080	0.080	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.009	-0.009	39.431	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.848	-0.897	38.649	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.032	-0.030	34.029	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.044	-0.022	30.218	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	TRP	0	0.068	0.007	29.028	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.843	-0.888	27.548	-0.114	-0.114	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.797	-0.897	24.609	-0.129	-0.129	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.021	-0.007	23.305	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.724	-0.819	23.004	-0.212	-0.212	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.767	0.877	22.055	0.103	0.103	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.001	-0.006	17.705	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.042	0.022	18.419	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.833	-0.913	19.821	-0.271	-0.271	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.018	-0.008	12.499	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	69	CYS	0	-0.044	-0.022	15.224	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.780	0.847	16.054	0.216	0.216	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.041	-0.016	17.766	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.076	-0.049	12.358	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.008	0.016	12.919	-0.122	-0.122	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.069	-0.024	9.651	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.806	0.887	13.387	0.492	0.492	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.015	-0.015	15.034	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.784	0.847	16.250	0.401	0.401	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.017	0.006	18.861	0.015	0.015	0.000	0.000	0.000	0.000
77	A	79	HIS	0	-0.051	-0.035	21.741	0.027	0.027	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.009	-0.040	23.577	0.012	0.012	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.043	-0.011	26.585	0.013	0.013	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.007	0.010	29.835	0.014	0.014	0.000	0.000	0.000	0.000
81	A	83	TRP	0	-0.046	-0.031	28.110	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	84	HIS	0	0.009	0.000	32.381	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.005	0.002	31.393	0.012	0.012	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.020	-0.020	27.802	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.039	0.022	32.249	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.060	0.036	34.962	0.006	0.006	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.015	-0.007	38.031	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	TRP	0	-0.024	-0.011	37.333	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.046	-0.015	35.699	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.010	-0.003	38.811	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	GLN	0	0.009	-0.003	42.948	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.726	-0.858	45.866	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.929	-0.949	46.901	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.789	0.890	48.109	0.046	0.046	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.007	-0.008	48.242	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.121	-0.060	48.614	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.014	-0.010	45.242	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.051	-0.004	44.649	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.008	-0.042	47.967	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.875	0.912	44.972	0.071	0.071	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.879	-0.945	45.026	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.820	-0.875	45.722	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.004	0.005	38.733	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.046	-0.072	41.150	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.017	0.018	40.926	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	108	ASN	0	-0.022	-0.020	40.313	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.028	0.003	36.045	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.811	0.893	36.265	0.104	0.104	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.065	-0.038	36.875	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	112	HIS	1	0.836	0.906	31.139	0.125	0.125	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.005	0.003	32.016	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.030	0.003	32.219	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.028	-0.004	33.499	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.034	-0.021	27.237	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.005	0.003	28.185	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.003	0.001	28.530	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.778	0.881	28.135	0.163	0.163	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.019	-0.039	23.912	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.923	0.976	23.794	0.172	0.172	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.824	-0.882	24.142	-0.301	-0.301	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.007	0.007	18.566	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.030	-0.007	19.203	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.008	-0.024	15.096	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	126	CYS	0	-0.049	0.007	19.142	0.006	0.006	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.071	0.029	21.881	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.753	-0.835	22.448	-0.272	-0.272	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.012	0.005	25.214	0.015	0.015	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.007	-0.008	28.859	0.015	0.015	0.000	0.000	0.000	0.000
129	A	131	ASN	0	0.015	0.005	26.829	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.780	-0.881	27.936	-0.100	-0.100	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.031	0.029	30.980	0.011	0.011	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.016	0.017	33.097	0.009	0.009	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.016	-0.004	34.416	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.726	-0.817	33.102	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.034	-0.041	35.450	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	PRO	0	-0.048	-0.018	37.447	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.035	0.004	39.300	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.020	-0.012	41.918	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.062	0.009	45.400	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.009	0.013	47.138	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.887	0.960	44.698	0.035	0.035	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.038	0.010	43.047	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.773	-0.864	38.834	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.008	0.013	37.004	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.810	0.876	33.381	0.085	0.085	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.017	0.013	38.469	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.009	-0.009	37.951	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.052	0.012	39.605	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	MET	0	0.027	0.021	35.660	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.013	0.006	40.406	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.086	-0.059	41.973	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.005	0.020	43.581	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.021	-0.012	42.434	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.007	0.010	43.709	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.803	-0.909	38.954	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.792	-0.840	39.506	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.052	0.005	35.600	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.015	-0.008	34.096	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.025	-0.038	35.236	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.840	0.901	36.533	0.093	0.093	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.010	0.003	33.568	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.004	-0.016	29.188	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.788	-0.872	33.327	-0.115	-0.115	0.000	0.000	0.000	0.000
164	A	166	TYR	0	0.002	-0.018	35.672	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.001	-0.002	30.125	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	HIS	0	0.032	0.014	31.315	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.858	-0.910	32.732	-0.120	-0.120	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.061	-0.029	32.219	0.003	0.003	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.860	-0.974	26.516	-0.268	-0.268	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.020	-0.001	29.338	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.924	-0.949	26.850	-0.230	-0.230	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.076	-0.015	24.298	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.018	-0.010	21.246	0.013	0.013	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.011	-0.014	24.519	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	177	PHE	0	-0.008	-0.020	21.411	0.003	0.003	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.059	-0.031	26.045	0.013	0.013	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.015	-0.009	23.160	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.703	-0.852	25.589	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.032	-0.010	25.551	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	182	ASN	0	-0.051	-0.050	26.758	0.004	0.004	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.770	-0.858	23.865	-0.128	-0.128	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.058	0.029	25.270	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.773	-0.836	27.305	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.009	0.017	30.616	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.013	-0.003	33.318	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.766	0.872	30.312	0.090	0.090	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.009	-0.016	29.859	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	190	GLN	0	-0.015	-0.008	31.554	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.795	0.884	34.953	0.062	0.062	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.027	-0.006	29.018	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	TYR	0	-0.026	-0.022	32.006	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.038	-0.035	33.418	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.004	0.009	33.479	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.047	0.009	30.442	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.775	0.872	33.715	0.099	0.099	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.824	0.890	36.321	0.082	0.082	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.040	-0.007	32.649	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.849	0.927	30.423	0.176	0.176	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.837	-0.890	36.269	-0.096	-0.096	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.077	-0.031	39.715	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.019	-0.008	38.724	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.044	-0.014	34.352	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.014	0.004	32.280	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.003	-0.010	29.230	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.826	-0.902	25.809	-0.238	-0.238	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.002	-0.020	24.772	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	209	ILE	0	-0.020	0.002	24.758	0.015	0.015	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.014	-0.004	22.086	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	211	MET	0	-0.050	-0.030	21.523	0.025	0.025	0.000	0.000	0.000	0.000
210	A	212	GLN	0	0.012	-0.016	20.832	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.015	0.003	19.218	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	HIS	1	0.821	0.906	20.066	0.145	0.145	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.026	-0.036	20.344	0.020	0.020	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.018	-0.017	22.456	0.016	0.016	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.040	0.021	22.150	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	218	TYR	0	-0.015	0.001	23.662	0.009	0.009	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.031	-0.011	25.103	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	220	PRO	0	-0.001	0.030	24.534	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.015	-0.056	25.564	0.006	0.006	0.000	0.000	0.000	0.000
220	A	222	MET	0	0.031	0.002	21.476	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.753	0.868	24.469	0.028	0.028	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.767	-0.860	27.756	-0.036	-0.036	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.029	0.015	21.509	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.758	-0.858	24.521	-0.110	-0.110	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.815	-0.882	25.382	-0.066	-0.066	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.041	0.032	26.458	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.036	0.019	21.149	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.748	0.874	25.300	0.070	0.070	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.010	0.018	28.079	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	232	TYR	0	0.008	-0.029	25.742	0.002	0.002	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.015	-0.012	26.302	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	234	THR	0	-0.120	-0.050	28.152	0.005	0.005	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.056	-0.024	30.705	0.008	0.008	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.045	-0.023	26.924	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.859	-0.918	26.800	-0.200	-0.200	0.000	0.000	0.000	0.000
236	A	238	HIS	1	0.836	0.901	21.523	0.309	0.309	0.000	0.000	0.000	0.000
237	A	239	ILE	0	0.020	0.017	21.273	0.029	0.029	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.018	0.015	18.030	-0.053	-0.053	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.000	0.012	16.398	0.050	0.050	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.022	-0.035	16.684	-0.066	-0.066	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.841	-0.916	17.791	-0.210	-0.210	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.017	0.006	13.770	0.047	0.047	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.830	-0.903	16.048	-0.067	-0.067	0.000	0.000	0.000	0.000
244	A	246	ILE	0	-0.027	-0.022	17.528	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.843	0.945	19.401	0.048	0.048	0.000	0.000	0.000	0.000
246	A	248	ILE	0	0.012	-0.004	20.896	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	249	ASN	0	0.001	-0.002	23.968	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	265	VAL	0	-0.028	-0.021	21.303	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	266	SER	0	-0.013	-0.024	24.734	0.016	0.016	0.000	0.000	0.000	0.000
250	A	267	ASP	-1	-0.825	-0.927	21.857	0.322	0.322	0.000	0.000	0.000	0.000
251	A	268	TRP	0	0.013	0.020	23.358	0.016	0.016	0.000	0.000	0.000	0.000
252	A	269	GLU	-1	-0.807	-0.882	24.504	0.131	0.131	0.000	0.000	0.000	0.000
253	A	270	ARG	1	0.817	0.907	17.424	-0.395	-0.395	0.000	0.000	0.000	0.000
254	A	271	THR	0	-0.045	-0.027	19.423	0.036	0.036	0.000	0.000	0.000	0.000
255	A	272	LEU	0	0.028	0.006	20.512	0.003	0.003	0.000	0.000	0.000	0.000
256	A	273	GLN	0	-0.032	-0.020	15.577	0.018	0.018	0.000	0.000	0.000	0.000
257	A	274	GLN	0	0.037	0.012	15.406	0.039	0.039	0.000	0.000	0.000	0.000
258	A	275	ASP	-1	-0.897	-0.952	16.869	0.225	0.225	0.000	0.000	0.000	0.000
259	A	276	GLN	0	-0.053	-0.031	19.465	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	277	TYR	0	0.054	0.019	14.051	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	278	VAL	0	-0.025	-0.012	14.521	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	279	GLN	0	-0.090	-0.051	15.965	-0.052	-0.052	0.000	0.000	0.000	0.000
263	A	280	LEU	0	0.069	0.026	16.625	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	281	PHE	0	0.007	-0.007	11.134	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	282	LYS	1	0.914	0.976	15.065	-0.125	-0.125	0.000	0.000	0.000	0.000
266	A	283	VAL	0	-0.033	-0.020	17.538	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	284	LEU	0	0.027	0.011	15.282	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	285	ARG	1	0.932	0.974	12.865	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	286	LYS	1	0.764	0.878	16.423	0.076	0.076	0.000	0.000	0.000	0.000
270	A	287	HIS	1	0.825	0.896	19.079	0.201	0.201	0.000	0.000	0.000	0.000
271	A	288	LYS	1	0.929	0.966	15.978	0.375	0.375	0.000	0.000	0.000	0.000
272	A	289	ASP	-1	-0.884	-0.928	18.234	-0.260	-0.260	0.000	0.000	0.000	0.000
273	A	290	VAL	0	0.026	0.012	21.083	0.003	0.003	0.000	0.000	0.000	0.000
274	A	291	ILE	0	-0.050	-0.015	16.014	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	292	ASP	-1	-0.778	-0.871	17.072	-0.469	-0.469	0.000	0.000	0.000	0.000
276	A	293	CYS	0	-0.124	-0.060	13.739	-0.171	-0.171	0.000	0.000	0.000	0.000
277	A	294	VAL	0	0.022	0.020	12.175	0.122	0.122	0.000	0.000	0.000	0.000
278	A	295	THR	0	-0.049	-0.028	11.886	-0.186	-0.186	0.000	0.000	0.000	0.000
279	A	296	PHE	0	-0.010	-0.001	9.448	0.121	0.121	0.000	0.000	0.000	0.000
280	A	297	TRP	0	0.056	0.018	13.765	-0.050	-0.050	0.000	0.000	0.000	0.000
281	A	298	ASN	0	-0.007	-0.014	15.743	0.061	0.061	0.000	0.000	0.000	0.000
282	A	299	VAL	0	0.030	0.012	10.432	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	300	SER	0	-0.025	-0.018	11.455	0.045	0.045	0.000	0.000	0.000	0.000
284	A	301	ASP	-1	-0.779	-0.895	13.889	0.183	0.183	0.000	0.000	0.000	0.000
285	A	302	LYS	1	0.791	0.884	16.691	-0.163	-0.163	0.000	0.000	0.000	0.000
286	A	303	ASP	-1	-0.810	-0.858	15.894	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	304	SER	0	-0.029	0.002	17.852	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	305	TRP	0	0.018	-0.016	19.126	0.021	0.021	0.000	0.000	0.000	0.000
289	A	306	LEU	0	-0.032	-0.002	21.192	0.008	0.008	0.000	0.000	0.000	0.000
290	A	307	GLY	0	-0.035	-0.016	22.021	0.012	0.012	0.000	0.000	0.000	0.000
291	A	308	VAL	0	0.012	-0.005	20.535	0.002	0.002	0.000	0.000	0.000	0.000
292	A	309	ARG	1	0.924	0.964	21.607	-0.048	-0.048	0.000	0.000	0.000	0.000
293	A	310	ASN	0	0.017	0.006	22.516	0.004	0.004	0.000	0.000	0.000	0.000
294	A	311	TYR	0	0.022	0.020	17.599	0.017	0.017	0.000	0.000	0.000	0.000
295	A	312	PRO	0	0.062	0.045	17.588	0.022	0.022	0.000	0.000	0.000	0.000
296	A	313	LEU	0	0.014	0.015	12.849	0.047	0.047	0.000	0.000	0.000	0.000
297	A	314	LEU	0	0.000	-0.003	8.800	0.080	0.080	0.000	0.000	0.000	0.000
298	A	315	PHE	0	-0.016	-0.009	5.425	0.229	0.229	0.000	0.000	0.000	0.000
299	A	316	ASP	-1	-0.722	-0.861	11.463	0.348	0.348	0.000	0.000	0.000	0.000
300	A	317	GLU	-1	-0.863	-0.931	14.907	0.131	0.131	0.000	0.000	0.000	0.000
301	A	318	ASN	0	-0.101	-0.056	16.064	-0.068	-0.068	0.000	0.000	0.000	0.000
302	A	319	TYR	0	-0.057	-0.059	11.632	0.054	0.054	0.000	0.000	0.000	0.000
303	A	320	LYS	1	0.935	0.968	10.643	-0.537	-0.537	0.000	0.000	0.000	0.000
304	A	321	PRO	0	-0.013	0.006	7.431	-0.151	-0.151	0.000	0.000	0.000	0.000
305	A	322	LYS	1	0.792	0.881	9.540	-0.299	-0.299	0.000	0.000	0.000	0.000
306	A	323	GLN	0	0.007	-0.009	11.278	0.118	0.118	0.000	0.000	0.000	0.000
307	A	324	ALA	0	0.058	0.027	12.401	0.121	0.121	0.000	0.000	0.000	0.000
308	A	325	TYR	0	-0.031	-0.022	2.530	1.772	2.380	0.298	-0.401	-0.506	0.000
309	A	326	ASN	0	-0.014	-0.019	8.303	0.657	0.657	0.000	0.000	0.000	0.000
310	A	327	ALA	0	0.021	0.022	9.665	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	328	VAL	0	0.005	0.011	9.042	-0.102	-0.102	0.000	0.000	0.000	0.000
312	A	329	LYS	1	0.824	0.912	1.936	-31.952	-36.388	12.812	-4.731	-3.645	0.063
313	A	330	ASN	0	-0.077	-0.053	7.852	0.271	0.271	0.000	0.000	0.000	0.000
314	A	331	PHE	0	-0.049	-0.022	9.223	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	332	ASP	-1	-0.949	-0.954	13.191	0.057	0.057	0.000	0.000	0.000	0.000

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