FMO DATABASE

FMODB ID: 2L2RR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3552160.591384
FMO2-HF: Nuclear repulsion	3441899.213979
FMO2-HF: Total energy	-110261.377404
FMO2-MP2: Total energy	-110569.246068

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.
-11.581	-7.757	1.038	-2.029	-2.833	0.012

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 : -0.026 / q_NPA : -0.022

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	0.849	0.925	2.547	-11.856	-8.470	1.038	-1.952	-2.472	0.012
4	A	7	ILE	0	0.019	0.010	6.241	0.242	0.242	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.058	0.037	9.154	0.005	0.005	0.000	0.000	0.000	0.000
6	A	9	PHE	0	-0.035	-0.021	12.520	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.003	0.005	15.844	0.003	0.003	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.027	0.018	19.190	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.063	-0.036	16.883	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.041	0.020	20.879	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.017	-0.028	22.990	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	15	MET	0	-0.006	0.008	22.203	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.047	0.013	18.952	0.000	0.000	0.000	0.000	0.000	0.000
14	A	17	LYS	1	1.002	1.012	17.788	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.016	-0.011	17.870	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	19	MET	0	0.008	0.015	16.133	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.054	0.028	13.490	0.000	0.000	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.009	-0.012	12.982	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	22	ASN	0	-0.025	-0.031	14.147	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.027	0.018	9.780	0.006	0.006	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.022	-0.005	9.437	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.815	0.925	10.709	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.918	-0.951	9.447	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.044	-0.013	7.698	0.035	0.035	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.046	-0.014	4.681	-0.433	-0.286	-0.001	-0.007	-0.139	0.000
26	A	29	THR	0	-0.038	-0.028	4.017	-0.458	-0.167	0.001	-0.070	-0.222	0.000
27	A	30	VAL	0	0.017	0.012	6.070	0.081	0.081	0.000	0.000	0.000	0.000
28	A	31	TYR	0	0.010	0.004	7.429	0.091	0.091	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.005	-0.023	11.684	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.019	0.014	15.429	0.008	0.008	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.804	-0.906	18.968	0.041	0.041	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.002	0.011	22.416	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.051	-0.021	25.937	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.860	-0.939	24.291	0.042	0.042	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.015	-0.020	23.584	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.049	-0.024	22.390	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.048	0.018	18.215	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.005	0.005	19.012	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.036	-0.022	20.500	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.021	0.001	15.862	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.003	0.005	15.609	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.057	-0.014	16.392	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.078	-0.042	15.319	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.012	0.016	12.647	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.037	-0.007	11.368	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.019	-0.019	7.885	0.083	0.083	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.019	0.003	12.571	0.012	0.012	0.000	0.000	0.000	0.000
48	A	51	CYS	0	-0.070	-0.028	14.267	0.035	0.035	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.879	-0.951	16.930	0.098	0.098	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.025	-0.023	19.435	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	54	ASN	0	0.073	0.013	18.913	0.010	0.010	0.000	0.000	0.000	0.000
52	A	55	GLN	0	0.017	0.016	18.361	0.011	0.011	0.000	0.000	0.000	0.000
53	A	56	LYN	0	0.013	0.022	16.362	0.017	0.017	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.009	0.003	13.865	0.036	0.036	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.025	-0.020	13.479	0.026	0.026	0.000	0.000	0.000	0.000
56	A	59	ALA	0	-0.007	0.002	14.270	0.019	0.019	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.062	-0.020	10.219	0.067	0.067	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.065	-0.044	9.082	0.118	0.118	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.830	-0.906	6.450	0.343	0.343	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.021	-0.016	9.441	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.006	0.007	11.626	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.014	0.006	12.093	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.011	-0.019	16.563	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.017	-0.007	20.172	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.005	0.009	23.422	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.005	-0.016	26.490	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.004	-0.014	30.195	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.132	0.057	30.278	0.003	0.003	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.020	0.023	31.152	0.002	0.002	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.016	-0.015	28.245	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.052	0.034	25.760	0.004	0.004	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.837	-0.921	27.012	0.054	0.054	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.072	-0.037	28.958	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.036	-0.015	23.566	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	MET	0	-0.029	-0.010	20.322	0.008	0.008	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.012	-0.019	24.847	0.010	0.010	0.000	0.000	0.000	0.000
77	A	80	GLY	0	-0.011	0.021	27.629	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.028	-0.039	28.056	0.005	0.005	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.015	0.004	26.270	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.045	0.049	24.875	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.009	-0.026	19.009	0.010	0.010	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.002	-0.001	20.195	0.014	0.014	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.039	-0.020	21.020	0.004	0.004	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.047	-0.016	18.983	0.005	0.005	0.000	0.000	0.000	0.000
85	A	88	CYS	0	-0.042	0.002	16.231	0.027	0.027	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.962	0.993	12.861	-0.295	-0.295	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.038	0.022	15.493	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.010	-0.010	14.241	0.019	0.019	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.016	-0.013	13.090	0.011	0.011	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.031	-0.022	13.239	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.027	-0.020	14.720	0.006	0.006	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.005	-0.010	15.400	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.742	-0.820	18.251	0.060	0.060	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.041	-0.024	18.785	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.021	-0.047	22.891	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.025	0.005	26.061	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.007	-0.014	28.072	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.038	0.003	30.835	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.033	0.007	30.445	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.058	-0.056	30.676	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.009	-0.001	29.658	0.002	0.002	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.014	-0.028	25.320	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.018	-0.006	27.234	0.003	0.003	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.814	0.909	29.153	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.016	0.005	25.439	0.002	0.002	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.081	0.029	24.503	0.005	0.005	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.910	0.965	25.234	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.013	0.008	26.490	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.002	0.001	21.908	0.004	0.004	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.048	0.022	22.790	0.006	0.006	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.945	-0.950	23.855	0.066	0.066	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.799	0.894	21.981	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.015	-0.006	20.263	0.012	0.012	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.064	-0.014	17.918	0.008	0.008	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.829	-0.909	16.341	0.084	0.084	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.043	-0.066	18.522	0.010	0.010	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.007	-0.007	18.465	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.720	-0.824	21.237	0.055	0.055	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.008	-0.019	20.121	0.001	0.001	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.027	0.035	21.965	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.045	0.022	21.105	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	SER	0	-0.028	-0.025	24.431	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.057	0.023	25.667	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.019	-0.003	27.026	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.083	0.008	25.147	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.830	0.908	24.810	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.047	0.031	24.800	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.018	0.000	21.298	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.872	-0.938	20.195	0.010	0.010	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.034	-0.008	20.749	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.054	0.049	18.849	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.037	-0.036	19.605	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.070	-0.022	20.035	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.013	0.007	22.212	0.003	0.003	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.009	-0.003	18.439	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	MET	0	-0.055	-0.013	22.588	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.011	-0.006	19.825	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.000	0.011	23.017	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.015	-0.019	20.380	0.005	0.005	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.059	0.027	20.681	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.835	-0.917	20.668	0.049	0.049	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.040	0.019	17.866	0.006	0.006	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.005	-0.005	16.197	0.011	0.011	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.005	0.001	15.925	0.019	0.019	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.905	-0.965	15.516	0.064	0.064	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.764	0.889	11.451	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	150	ILE	0	0.008	-0.002	11.328	0.064	0.064	0.000	0.000	0.000	0.000
148	A	151	GLN	0	-0.004	0.007	13.273	0.026	0.026	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.007	0.011	10.126	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	153	VAL	0	0.016	0.007	8.621	0.007	0.007	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.008	-0.018	11.220	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.052	-0.041	14.503	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.034	0.016	10.524	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	157	ILE	0	-0.042	-0.019	13.763	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	158	GLY	0	-0.021	-0.015	16.169	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.893	0.950	18.602	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.886	-0.925	21.268	0.033	0.033	0.000	0.000	0.000	0.000
158	A	161	ILE	0	0.009	0.007	18.164	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.040	-0.030	21.553	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	163	HIS	1	0.832	0.919	22.073	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.028	-0.019	23.784	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.008	0.008	26.078	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.867	-0.912	25.555	0.049	0.049	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.054	-0.056	25.081	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.002	-0.011	26.365	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.019	-0.009	27.753	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.035	0.008	25.995	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.812	-0.917	27.027	0.046	0.046	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.038	-0.017	29.037	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.022	-0.009	29.158	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.901	0.952	28.279	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.004	0.008	31.308	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.004	-0.003	34.258	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.035	-0.023	33.671	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	178	ASN	0	-0.040	-0.051	33.069	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.009	0.024	36.460	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.027	0.014	38.893	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.037	-0.005	36.994	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.058	0.026	40.295	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.033	-0.023	42.163	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.021	-0.003	42.476	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	MET	0	-0.008	0.021	43.836	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ALA	0	-0.008	-0.006	45.741	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	SER	0	0.002	-0.012	48.164	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.016	-0.006	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.006	-0.004	49.723	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.921	-0.965	51.385	0.010	0.010	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.016	-0.007	53.270	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.002	-0.012	50.953	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.053	0.023	55.203	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.012	0.001	57.593	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.042	0.008	58.524	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.006	0.008	58.094	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.915	0.974	60.821	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	198	CYS	0	-0.122	-0.065	63.011	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	GLY	0	-0.018	-0.004	64.165	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.063	-0.029	59.924	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.915	0.944	59.875	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.094	0.028	54.643	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.770	-0.890	54.874	0.005	0.005	0.000	0.000	0.000	0.000
201	A	204	THR	0	-0.025	-0.007	55.649	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	MET	0	-0.016	0.013	55.001	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.024	-0.032	48.488	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.951	-0.968	51.873	0.003	0.003	0.000	0.000	0.000	0.000
205	A	208	ILE	0	0.014	0.005	53.592	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	ILE	0	0.009	0.007	51.215	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.058	0.038	49.300	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.802	0.900	49.143	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.031	-0.028	51.573	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.039	-0.033	50.659	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.010	0.012	50.314	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.881	0.972	46.098	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	216	SER	0	0.042	0.003	43.980	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	TYR	0	0.079	0.041	36.855	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.012	-0.002	41.642	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	MET	0	-0.006	-0.005	42.850	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.923	-0.973	42.467	0.009	0.009	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.035	-0.016	39.963	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.799	0.874	39.186	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.010	0.015	44.246	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.832	-0.907	46.581	0.005	0.005	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.940	0.973	39.127	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	226	PHE	0	-0.045	0.002	39.993	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	ILE	0	0.025	0.021	46.278	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	MET	0	0.015	-0.001	49.431	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.055	-0.033	47.236	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.021	0.016	50.119	0.000	0.000	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.936	-0.955	45.776	0.009	0.009	0.000	0.000	0.000	0.000
229	A	232	PHE	0	-0.010	-0.019	45.211	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	ALA	0	0.022	0.029	42.938	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	GLY	0	-0.031	-0.015	38.814	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	GLY	0	-0.005	-0.012	38.021	0.000	0.000	0.000	0.000	0.000	0.000
233	A	236	PHE	0	-0.077	-0.047	34.082	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.018	0.008	37.201	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	MET	0	0.033	0.039	38.995	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.805	-0.887	39.238	0.020	0.020	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.072	-0.029	33.753	0.001	0.001	0.000	0.000	0.000	0.000
238	A	241	GLN	0	0.014	-0.003	36.954	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	HIS	0	-0.009	-0.009	38.883	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.867	0.943	32.484	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	244	ASP	-1	-0.863	-0.932	34.099	0.029	0.029	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.044	-0.012	36.803	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.017	0.006	39.998	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.029	-0.004	33.104	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.006	0.003	37.056	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	LEU	0	-0.040	-0.020	38.767	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.924	-0.927	35.942	0.033	0.033	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.053	0.015	36.416	0.000	0.000	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.008	-0.003	38.251	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.924	0.962	41.819	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.855	-0.906	36.614	0.032	0.032	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.009	0.000	40.360	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	ASN	0	-0.096	-0.044	40.872	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.002	0.003	41.977	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	PRO	0	-0.018	-0.014	44.728	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.032	0.016	41.659	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.024	0.008	46.277	0.000	0.000	0.000	0.000	0.000	0.000
258	A	261	MET	0	0.057	0.021	47.294	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	THR	0	0.066	0.025	42.245	0.000	0.000	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.004	0.019	45.369	0.000	0.000	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.007	-0.006	47.440	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	ALA	0	0.037	0.014	45.631	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.020	-0.025	43.996	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	GLN	0	-0.008	-0.011	45.927	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	ILE	0	0.008	0.017	49.328	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	PHE	0	-0.003	-0.025	44.193	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.819	-0.881	46.278	0.019	0.019	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.018	0.023	47.972	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	GLY	0	0.043	0.003	48.583	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	ARG	1	0.782	0.850	42.652	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.049	-0.014	47.474	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	MET	0	-0.067	-0.022	50.868	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	GLY	0	0.002	0.011	48.701	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.016	-0.009	47.245	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.040	0.018	43.842	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.806	0.874	37.351	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.792	-0.869	41.396	0.012	0.012	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.700	-0.814	40.613	0.015	0.015	0.000	0.000	0.000	0.000
279	A	282	MET	0	-0.008	-0.013	39.976	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.008	-0.057	42.967	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	ALA	0	0.001	0.001	45.592	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.001	-0.010	46.867	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	ILE	0	-0.041	-0.009	48.672	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.886	0.927	49.315	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	288	VAL	0	-0.033	-0.013	51.217	0.000	0.000	0.000	0.000	0.000	0.000
286	A	289	TRP	0	0.012	0.000	53.006	0.000	0.000	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.754	-0.841	54.167	0.008	0.008	0.000	0.000	0.000	0.000
288	A	291	GLN	0	-0.048	-0.013	56.819	0.000	0.000	0.000	0.000	0.000	0.000
289	A	292	MET	0	-0.060	-0.025	57.626	0.000	0.000	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.055	-0.056	59.847	0.000	0.000	0.000	0.000	0.000	0.000
291	A	294	GLY	0	-0.021	0.003	61.457	0.000	0.000	0.000	0.000	0.000	0.000
292	A	295	VAL	0	-0.086	-0.036	59.582	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	SER	0	-0.021	-0.004	58.386	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	VAL	0	-0.040	-0.036	54.340	0.000	0.000	0.000	0.000	0.000	0.000
295	A	298	SER	0	-0.078	-0.060	52.133	0.000	0.000	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.013	0.021	53.013	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.027	-0.015	53.691	0.000	0.000	0.000	0.000	0.000	0.000

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