FMO DATABASE

FMODB ID: 7MGNK

Calculation Name: 3CKY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CKY

Chain ID: A

ChEMBL ID:

UniProt ID: Q0QLF5

Base Structure: X-ray

Registration Date: 2023-09-26

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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3551577.585509
FMO2-HF: Nuclear repulsion	3441317.584725
FMO2-HF: Total energy	-110260.000784
FMO2-MP2: Total energy	-110567.92775

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-1.027	0.287	2.323	-1.24	-2.399	0.003

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.040

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	6	LYS	1	0.888	0.964	2.101	2.518	3.497	2.325	-1.205	-2.100	0.003
4	A	7	ILE	0	0.024	0.015	6.059	0.701	0.701	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.056	0.033	9.183	0.011	0.011	0.000	0.000	0.000	0.000
6	A	9	PHE	0	-0.031	-0.021	12.438	0.082	0.082	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.003	0.006	15.860	0.015	0.015	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.005	0.007	19.202	0.032	0.032	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.064	-0.048	16.872	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.030	0.016	20.893	0.018	0.018	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.009	-0.023	23.015	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	15	MET	0	-0.001	0.008	22.207	0.008	0.008	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.059	0.014	19.006	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.992	1.010	17.820	0.091	0.091	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.012	-0.006	17.894	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	19	MET	0	0.010	0.023	16.139	0.016	0.016	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.053	0.025	13.522	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.006	-0.009	13.006	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	22	ASN	0	-0.025	-0.019	14.174	0.022	0.022	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.037	0.031	9.729	0.037	0.037	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.027	-0.004	9.476	0.027	0.027	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.832	0.912	10.716	0.052	0.052	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.930	-0.948	9.454	0.217	0.217	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.058	-0.020	7.705	0.155	0.155	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.029	-0.003	4.712	-0.235	-0.101	-0.001	-0.007	-0.127	0.000
26	A	29	THR	0	-0.057	-0.042	4.355	-0.267	-0.066	-0.001	-0.028	-0.172	0.000
27	A	30	VAL	0	0.025	0.018	6.044	-0.246	-0.246	0.000	0.000	0.000	0.000
28	A	31	TYR	0	0.017	0.000	7.352	0.035	0.035	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.012	-0.024	11.806	0.027	0.027	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.029	0.016	15.559	0.024	0.024	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.813	-0.910	19.077	-0.167	-0.167	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.003	0.010	22.540	0.005	0.005	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.049	-0.020	26.039	0.014	0.014	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.864	-0.941	24.441	-0.122	-0.122	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.011	-0.017	23.770	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.022	-0.005	22.394	0.010	0.010	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.051	0.025	18.370	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.012	-0.009	19.205	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.034	-0.019	20.616	0.004	0.004	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.010	-0.008	15.829	0.010	0.010	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.003	0.012	15.846	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.051	-0.010	16.642	0.005	0.005	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.077	-0.038	15.297	0.033	0.033	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.009	0.013	12.607	0.003	0.003	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.049	-0.012	11.611	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.016	-0.016	8.349	0.106	0.106	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.016	0.001	12.739	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	51	CYS	0	-0.059	-0.019	14.399	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.916	-0.964	17.008	-0.154	-0.154	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.011	0.005	19.472	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	54	ASN	0	0.085	0.018	18.941	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	55	GLN	0	0.011	0.012	18.029	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	56	LYN	0	0.013	0.012	15.961	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.016	-0.001	13.868	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.025	-0.023	13.091	-0.122	-0.122	0.000	0.000	0.000	0.000
56	A	59	ALA	0	-0.004	0.001	13.264	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.065	-0.022	10.081	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.073	-0.042	8.398	-0.400	-0.400	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.823	-0.911	5.401	-3.619	-3.619	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.019	-0.014	8.953	0.338	0.338	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.010	0.002	11.393	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.013	0.007	12.161	0.083	0.083	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.006	-0.010	16.610	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.018	-0.006	20.213	0.021	0.021	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.003	0.005	23.468	0.006	0.006	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.008	-0.002	26.528	0.009	0.009	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.003	-0.021	30.235	0.007	0.007	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.142	0.063	30.219	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.034	0.033	30.717	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.017	-0.022	28.057	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.047	0.029	25.329	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.918	-0.961	26.392	-0.110	-0.110	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.061	-0.025	28.086	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.039	-0.016	23.007	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	MET	0	-0.036	-0.007	20.147	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.010	-0.024	23.842	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	80	GLY	0	-0.018	0.021	26.525	0.009	0.009	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.027	-0.040	27.101	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.024	0.004	25.355	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.050	0.050	24.095	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.034	-0.008	18.136	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.014	-0.004	19.072	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.129	-0.060	19.837	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.017	0.015	17.986	0.008	0.008	0.000	0.000	0.000	0.000
85	A	88	CYS	0	-0.033	0.008	15.097	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.964	0.995	12.001	0.407	0.407	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.030	0.016	14.360	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.034	-0.025	13.256	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.052	-0.035	11.916	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.009	-0.006	12.644	0.110	0.110	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.031	-0.025	14.256	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.007	-0.007	15.635	0.046	0.046	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.756	-0.839	18.284	-0.167	-0.167	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.054	-0.033	18.474	0.025	0.025	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.031	-0.045	22.957	0.014	0.014	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.053	-0.011	26.119	0.007	0.007	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.013	-0.018	28.195	0.003	0.003	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.040	0.025	30.899	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.042	0.008	30.436	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.018	-0.043	30.454	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.055	-0.028	29.217	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.010	-0.018	25.116	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.017	-0.005	26.741	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.906	0.952	28.476	0.080	0.080	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.006	0.009	24.708	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.082	0.027	23.722	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.901	0.959	24.409	0.075	0.075	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.016	0.012	24.893	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.032	-0.010	20.816	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.040	0.018	21.567	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-1.006	-0.991	22.831	-0.115	-0.115	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.880	0.940	20.727	0.188	0.188	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.019	-0.010	19.049	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.074	-0.017	16.696	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.888	-0.937	16.570	-0.180	-0.180	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.058	-0.070	17.826	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.005	-0.002	18.507	0.026	0.026	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.726	-0.826	21.139	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.004	-0.022	20.237	0.013	0.013	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.033	0.040	22.045	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.060	0.029	21.241	0.012	0.012	0.000	0.000	0.000	0.000
122	A	125	SER	0	-0.047	-0.025	24.512	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.087	0.040	25.749	0.003	0.003	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.027	-0.007	27.081	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.076	0.007	25.195	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.989	0.997	24.863	0.028	0.028	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.044	0.031	24.870	0.004	0.004	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.008	-0.003	21.364	0.003	0.003	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.994	-1.012	20.254	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.060	-0.025	20.802	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.047	0.041	18.922	0.012	0.012	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.065	-0.044	19.679	0.011	0.011	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.039	-0.011	20.218	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	THR	0	0.002	0.015	22.304	0.012	0.012	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.002	-0.007	18.606	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	139	MET	0	-0.061	-0.016	22.683	0.014	0.014	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.019	0.000	19.879	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	141	GLY	0	-0.004	0.007	23.017	0.014	0.014	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.020	-0.022	20.513	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.077	0.036	20.615	0.018	0.018	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.891	-0.958	20.766	0.021	0.021	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.035	0.014	17.898	0.009	0.009	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.002	-0.002	16.301	0.007	0.007	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.004	-0.003	16.023	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.897	-0.959	15.649	0.089	0.089	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.899	0.961	11.121	0.371	0.371	0.000	0.000	0.000	0.000
147	A	150	ILE	0	0.002	-0.007	11.431	0.038	0.038	0.000	0.000	0.000	0.000
148	A	151	GLN	0	0.002	0.013	13.291	0.048	0.048	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.014	0.006	10.116	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	VAL	0	0.000	0.003	8.713	0.023	0.023	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.014	-0.019	11.321	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.055	-0.041	14.516	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.027	0.025	11.494	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	ILE	0	-0.049	-0.028	13.810	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	158	GLY	0	-0.025	-0.014	16.249	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.942	0.986	18.698	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.926	-0.958	21.373	0.037	0.037	0.000	0.000	0.000	0.000
158	A	161	ILE	0	-0.011	-0.004	18.289	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	162	TYR	0	0.000	-0.007	21.606	0.011	0.011	0.000	0.000	0.000	0.000
160	A	163	HIS	1	0.851	0.942	22.134	0.006	0.006	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.036	-0.018	23.784	0.006	0.006	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.012	0.006	26.147	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.851	-0.915	25.654	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.055	-0.044	25.011	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.008	-0.011	26.440	0.006	0.006	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.007	-0.003	27.882	0.004	0.004	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.031	0.007	26.084	0.008	0.008	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.791	-0.918	27.118	-0.091	-0.091	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.047	-0.017	29.119	0.005	0.005	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.017	-0.008	29.246	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.867	0.921	28.294	0.060	0.060	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.001	0.008	31.394	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.006	-0.004	34.340	0.003	0.003	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.029	-0.016	33.790	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	ASN	0	0.011	-0.013	32.753	0.005	0.005	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.002	0.018	36.542	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.015	0.007	38.920	0.002	0.002	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.039	-0.001	37.169	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.052	0.019	40.378	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.018	-0.014	42.241	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.021	-0.010	42.673	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	MET	0	-0.008	0.018	43.896	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.005	0.000	45.820	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	SER	0	-0.001	-0.006	48.241	0.001	0.001	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.018	-0.001	47.386	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.007	-0.005	49.850	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.924	-0.966	51.460	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.009	-0.002	53.373	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.003	-0.017	51.041	0.001	0.001	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.057	0.027	55.282	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.014	-0.001	57.667	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.034	0.001	58.606	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.007	0.011	58.101	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.919	0.975	60.897	0.013	0.013	0.000	0.000	0.000	0.000
195	A	198	CYS	0	-0.126	-0.066	63.089	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	GLY	0	-0.018	-0.004	64.255	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.071	-0.029	59.822	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.978	0.988	59.772	0.007	0.007	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.093	0.025	54.757	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.821	-0.928	54.958	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	204	THR	0	-0.024	-0.005	55.731	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	MET	0	-0.020	0.010	55.024	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.016	-0.025	48.295	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.982	-0.982	51.959	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	208	ILE	0	0.002	-0.008	53.681	0.001	0.001	0.000	0.000	0.000	0.000
206	A	209	ILE	0	0.003	0.008	51.098	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.054	0.034	49.390	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.874	0.942	49.236	0.004	0.004	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.045	-0.039	51.667	0.001	0.001	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.034	-0.033	50.755	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.014	0.014	50.411	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.874	0.971	46.324	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	SER	0	0.041	0.005	44.075	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	TYR	0	0.091	0.046	36.893	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.008	0.001	41.731	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	MET	0	-0.005	0.000	42.933	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.940	-0.980	42.597	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.042	-0.021	40.045	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.788	0.868	39.078	0.026	0.026	0.000	0.000	0.000	0.000
220	A	223	MET	0	0.004	0.019	44.319	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.852	-0.923	46.681	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.936	0.969	39.039	0.022	0.022	0.000	0.000	0.000	0.000
223	A	226	PHE	0	-0.048	-0.003	40.233	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	ILE	0	0.027	0.020	46.342	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	MET	0	0.017	-0.006	49.497	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.057	-0.023	47.282	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.028	0.019	50.159	0.000	0.000	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.950	-0.958	45.924	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	232	PHE	0	0.002	-0.017	45.281	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	ALA	0	0.022	0.029	42.917	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	234	GLY	0	-0.031	-0.016	38.861	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	GLY	0	-0.017	-0.016	38.082	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	PHE	0	-0.072	-0.045	33.825	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.017	0.011	37.262	0.002	0.002	0.000	0.000	0.000	0.000
235	A	238	MET	0	0.037	0.040	39.054	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.851	-0.935	39.423	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.085	-0.039	33.834	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	241	GLN	0	0.039	0.013	37.017	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	HIS	0	0.024	0.014	38.949	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.878	0.936	32.557	0.075	0.075	0.000	0.000	0.000	0.000
241	A	244	ASP	-1	-0.899	-0.963	34.444	-0.055	-0.055	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.049	-0.018	36.872	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.017	0.006	40.055	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.014	0.002	33.087	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.009	0.008	37.124	0.000	0.000	0.000	0.000	0.000	0.000
246	A	249	LEU	0	-0.051	-0.028	38.844	0.002	0.002	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.920	-0.944	36.141	-0.064	-0.064	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.048	0.014	36.443	0.000	0.000	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.012	-0.007	38.269	0.002	0.002	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.928	0.966	41.838	0.044	0.044	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.886	-0.918	36.511	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.009	0.003	40.135	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	ASN	0	-0.086	-0.037	40.765	0.003	0.003	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.007	-0.002	42.010	0.003	0.003	0.000	0.000	0.000	0.000
255	A	258	PRO	0	-0.015	-0.014	44.728	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.012	0.012	41.816	0.001	0.001	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.032	0.009	46.360	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	261	MET	0	0.055	0.021	47.357	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	THR	0	0.069	0.026	42.433	0.001	0.001	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.003	0.023	45.449	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.002	-0.007	47.514	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	ALA	0	0.042	0.019	45.655	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.029	-0.034	44.168	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	267	GLN	0	0.003	-0.006	45.996	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	268	ILE	0	0.003	0.017	49.355	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	PHE	0	-0.010	-0.034	44.393	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.889	-0.941	46.444	-0.039	-0.039	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.032	0.026	48.029	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	GLY	0	0.041	0.003	48.640	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	ARG	1	0.816	0.896	42.158	0.041	0.041	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.041	-0.009	47.524	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	275	MET	0	-0.074	-0.026	50.915	0.001	0.001	0.000	0.000	0.000	0.000
273	A	276	GLY	0	-0.001	0.009	48.741	0.001	0.001	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.018	-0.014	47.320	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.053	0.030	43.888	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.846	0.910	36.857	0.048	0.048	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.837	-0.900	41.441	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.690	-0.815	40.682	-0.030	-0.030	0.000	0.000	0.000	0.000
279	A	282	MET	0	-0.024	-0.003	40.269	0.002	0.002	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.001	-0.058	43.031	0.001	0.001	0.000	0.000	0.000	0.000
281	A	284	ALA	0	0.004	0.001	45.659	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.004	-0.010	46.930	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	ILE	0	-0.028	-0.006	48.735	0.001	0.001	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.912	0.950	49.768	0.025	0.025	0.000	0.000	0.000	0.000
285	A	288	VAL	0	-0.022	-0.007	51.330	0.000	0.000	0.000	0.000	0.000	0.000
286	A	289	TRP	0	0.010	-0.004	53.018	0.001	0.001	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.768	-0.850	54.536	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	291	GLN	0	-0.021	0.001	56.875	0.001	0.001	0.000	0.000	0.000	0.000
289	A	292	MET	0	-0.075	-0.034	57.604	0.001	0.001	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.066	-0.057	59.854	0.001	0.001	0.000	0.000	0.000	0.000
291	A	294	GLY	0	-0.018	0.001	61.509	0.001	0.001	0.000	0.000	0.000	0.000
292	A	295	VAL	0	-0.087	-0.037	59.574	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	SER	0	-0.018	-0.007	58.691	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	297	VAL	0	-0.032	-0.031	54.313	0.001	0.001	0.000	0.000	0.000	0.000
295	A	298	SER	0	-0.087	-0.056	52.106	0.000	0.000	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.026	0.024	53.076	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.032	-0.018	53.745	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)