FMO DATABASE

FMODB ID: 6Y5JZ

Calculation Name: 1DB3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DB3

Chain ID: A

ChEMBL ID:

UniProt ID: P0AC88

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	336
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5286069.342095
FMO2-HF: Nuclear repulsion	5153073.281806
FMO2-HF: Total energy	-132996.060289
FMO2-MP2: Total energy	-133384.01007

3D Structure Molmil

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-38.785	-32.025	12.536	-9.043	-10.25	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	0.003	0.004	2.096	-13.175	-9.225	3.188	-3.920	-3.217	-0.031
4	A	4	ALA	0	-0.011	0.001	4.398	1.002	1.081	-0.001	-0.020	-0.057	0.000
5	A	5	LEU	0	0.001	0.002	7.811	0.374	0.374	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.007	0.002	11.110	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.018	-0.003	14.032	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.022	0.007	17.694	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.030	-0.021	14.062	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.032	-0.027	17.284	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.031	20.018	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.032	-0.006	20.591	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.778	-0.879	20.347	-0.257	-0.257	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.028	0.015	16.999	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.002	-0.004	15.711	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.037	-0.002	15.644	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.008	0.012	13.083	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.035	0.006	11.514	-0.123	-0.123	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.828	-0.883	10.703	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.024	0.006	11.401	0.030	0.030	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.005	0.004	7.759	-0.083	-0.083	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.043	-0.028	6.804	-0.209	-0.209	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.882	-0.914	7.626	-0.085	-0.085	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.764	0.882	7.286	0.748	0.748	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.010	-0.002	4.502	-0.736	-0.551	-0.001	-0.045	-0.139	0.000
26	A	26	TYR	0	-0.050	-0.054	2.464	-2.551	-1.102	2.807	-1.867	-2.388	-0.020
27	A	27	GLU	-1	-0.877	-0.897	2.740	6.690	8.335	0.326	-0.667	-1.304	0.003
28	A	28	VAL	0	-0.014	-0.015	4.138	-1.751	-1.712	0.000	-0.026	-0.013	0.000
29	A	29	HIS	0	0.050	0.021	7.056	0.392	0.392	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.020	-0.003	10.144	-0.163	-0.163	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.028	0.010	13.728	0.091	0.091	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.954	0.979	17.501	0.019	0.019	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.789	0.843	20.711	0.168	0.168	0.000	0.000	0.000	0.000
34	A	55	PRO	0	0.019	0.012	10.053	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	56	LYS	1	0.819	0.886	1.953	-22.205	-22.792	6.217	-2.498	-3.132	0.036
36	A	57	PHE	0	0.031	0.016	7.331	-0.400	-0.400	0.000	0.000	0.000	0.000
37	A	58	HIS	0	-0.013	-0.007	8.177	0.369	0.369	0.000	0.000	0.000	0.000
38	A	59	LEU	0	-0.030	-0.011	11.919	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	60	HIS	0	0.014	-0.002	11.857	0.056	0.056	0.000	0.000	0.000	0.000
40	A	61	TYR	0	-0.013	-0.011	16.711	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	62	GLY	0	0.035	-0.003	20.273	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.817	-0.867	21.476	-0.166	-0.166	0.000	0.000	0.000	0.000
43	A	64	LEU	0	0.018	0.016	19.591	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	65	SER	0	-0.010	-0.015	23.196	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	66	ASP	-1	-0.828	-0.912	24.932	-0.171	-0.171	0.000	0.000	0.000	0.000
46	A	67	THR	0	0.057	0.001	23.610	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	68	SER	0	-0.022	0.018	22.948	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	69	ASN	0	-0.005	-0.019	20.808	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	70	LEU	0	-0.019	0.004	18.919	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	71	THR	0	0.024	-0.005	17.876	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	72	ARG	1	0.759	0.865	16.260	0.101	0.101	0.000	0.000	0.000	0.000
52	A	73	ILE	0	-0.028	-0.013	14.170	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	74	LEU	0	0.012	0.006	13.535	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.912	0.950	13.310	0.105	0.105	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.862	-0.903	13.204	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	77	VAL	0	-0.040	-0.021	8.669	0.015	0.015	0.000	0.000	0.000	0.000
57	A	78	GLN	0	-0.044	-0.015	8.346	-0.477	-0.477	0.000	0.000	0.000	0.000
58	A	79	PRO	0	0.010	0.011	7.801	-0.562	-0.562	0.000	0.000	0.000	0.000
59	A	80	ASP	-1	-0.792	-0.888	6.080	-5.199	-5.199	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.778	-0.808	9.110	-1.840	-1.840	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.011	0.004	10.583	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	83	TYR	0	-0.011	-0.041	10.621	0.214	0.214	0.000	0.000	0.000	0.000
63	A	84	ASN	0	0.027	0.012	15.320	0.093	0.093	0.000	0.000	0.000	0.000
64	A	85	LEU	0	0.003	0.004	17.425	0.035	0.035	0.000	0.000	0.000	0.000
65	A	86	GLY	0	0.053	0.023	20.287	0.007	0.007	0.000	0.000	0.000	0.000
66	A	87	ALA	0	-0.052	-0.008	23.491	0.012	0.012	0.000	0.000	0.000	0.000
67	A	88	MET	0	0.033	0.010	25.115	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	89	SER	0	-0.062	-0.055	27.590	0.006	0.006	0.000	0.000	0.000	0.000
69	A	90	HIS	0	-0.004	-0.025	31.413	0.011	0.011	0.000	0.000	0.000	0.000
70	A	91	VAL	0	0.033	0.026	34.061	0.008	0.008	0.000	0.000	0.000	0.000
71	A	92	ALA	0	-0.073	-0.028	29.701	0.010	0.010	0.000	0.000	0.000	0.000
72	A	93	VAL	0	0.010	0.003	30.385	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	94	SER	0	-0.066	-0.042	32.768	0.003	0.003	0.000	0.000	0.000	0.000
74	A	95	PHE	0	-0.043	-0.021	34.859	0.008	0.008	0.000	0.000	0.000	0.000
75	A	96	GLU	-1	-0.734	-0.804	29.989	-0.143	-0.143	0.000	0.000	0.000	0.000
76	A	97	SER	0	0.029	0.013	34.777	0.001	0.001	0.000	0.000	0.000	0.000
77	A	98	PRO	0	0.011	-0.019	34.858	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	99	GLU	-1	-0.939	-0.960	34.762	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	100	TYR	0	-0.044	-0.037	27.313	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	101	THR	0	-0.010	-0.028	30.433	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	102	ALA	0	-0.009	-0.009	29.794	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.803	-0.870	29.288	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.009	-0.005	25.315	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	105	ASP	-1	-0.797	-0.881	25.085	-0.255	-0.255	0.000	0.000	0.000	0.000
85	A	106	ALA	0	-0.008	-0.003	26.773	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	107	MET	0	0.001	-0.001	27.162	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	108	GLY	0	0.029	0.013	24.359	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	109	THR	0	-0.038	-0.025	22.480	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	110	LEU	0	0.004	0.009	22.886	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	111	ARG	1	0.770	0.857	23.582	0.204	0.204	0.000	0.000	0.000	0.000
91	A	112	LEU	0	-0.010	-0.006	17.326	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	113	LEU	0	-0.015	0.010	19.473	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	114	GLU	-1	-0.812	-0.900	21.437	-0.358	-0.358	0.000	0.000	0.000	0.000
94	A	115	ALA	0	-0.022	-0.004	19.371	0.000	0.000	0.000	0.000	0.000	0.000
95	A	116	ILE	0	-0.019	-0.020	16.027	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.841	0.914	18.484	0.402	0.402	0.000	0.000	0.000	0.000
97	A	118	PHE	0	-0.063	-0.027	21.598	0.019	0.019	0.000	0.000	0.000	0.000
98	A	119	LEU	0	-0.067	-0.030	16.363	0.034	0.034	0.000	0.000	0.000	0.000
99	A	120	GLY	0	-0.005	0.016	18.287	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.020	-0.012	13.294	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.776	-0.880	15.853	-0.690	-0.690	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.881	0.935	16.851	0.618	0.618	0.000	0.000	0.000	0.000
103	A	124	LYS	1	0.788	0.896	8.159	2.720	2.720	0.000	0.000	0.000	0.000
104	A	125	THR	0	-0.044	-0.036	12.023	-0.164	-0.164	0.000	0.000	0.000	0.000
105	A	126	ARG	1	0.818	0.905	12.799	1.384	1.384	0.000	0.000	0.000	0.000
106	A	127	PHE	0	0.000	-0.013	14.054	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	128	TYR	0	0.032	0.001	16.455	0.063	0.063	0.000	0.000	0.000	0.000
108	A	129	GLN	0	0.002	0.001	18.082	0.023	0.023	0.000	0.000	0.000	0.000
109	A	130	ALA	0	0.007	0.003	21.114	0.019	0.019	0.000	0.000	0.000	0.000
110	A	131	SER	0	0.023	0.017	22.796	0.039	0.039	0.000	0.000	0.000	0.000
111	A	132	THR	0	-0.037	-0.027	26.410	0.004	0.004	0.000	0.000	0.000	0.000
112	A	133	SER	0	0.046	0.023	29.137	0.009	0.009	0.000	0.000	0.000	0.000
113	A	134	GLU	-1	-0.782	-0.879	32.177	-0.144	-0.144	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.036	-0.011	29.739	0.010	0.010	0.000	0.000	0.000	0.000
115	A	136	TYR	0	0.011	-0.016	32.720	0.002	0.002	0.000	0.000	0.000	0.000
116	A	137	GLY	0	-0.042	-0.014	36.832	0.008	0.008	0.000	0.000	0.000	0.000
117	A	138	LEU	0	-0.059	-0.018	39.110	0.006	0.006	0.000	0.000	0.000	0.000
118	A	139	VAL	0	-0.018	-0.009	38.548	0.004	0.004	0.000	0.000	0.000	0.000
119	A	140	GLN	0	-0.071	-0.041	40.826	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.820	-0.877	39.528	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	142	ILE	0	0.018	0.022	40.002	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	143	PRO	0	0.010	0.009	36.190	0.006	0.006	0.000	0.000	0.000	0.000
123	A	144	GLN	0	-0.025	-0.026	35.199	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.876	0.915	32.970	0.163	0.163	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.795	-0.915	28.945	-0.273	-0.273	0.000	0.000	0.000	0.000
126	A	147	THR	0	-0.018	-0.009	32.152	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.083	-0.027	35.585	0.007	0.007	0.000	0.000	0.000	0.000
128	A	149	PRO	0	-0.001	0.005	36.257	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	150	PHE	0	0.004	-0.006	31.111	0.006	0.006	0.000	0.000	0.000	0.000
130	A	151	TYR	0	0.000	-0.012	36.962	0.010	0.010	0.000	0.000	0.000	0.000
131	A	152	PRO	0	0.025	0.016	35.535	0.007	0.007	0.000	0.000	0.000	0.000
132	A	153	ARG	1	0.921	0.956	37.842	0.121	0.121	0.000	0.000	0.000	0.000
133	A	154	SER	0	0.028	0.026	35.914	0.006	0.006	0.000	0.000	0.000	0.000
134	A	155	PRO	0	0.044	0.005	36.978	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	156	TYR	0	0.032	0.029	28.782	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	157	ALA	0	0.035	0.024	32.326	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	158	VAL	0	-0.015	-0.011	33.462	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	159	ALA	0	0.004	0.008	31.051	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.855	0.913	24.999	0.287	0.287	0.000	0.000	0.000	0.000
140	A	161	LEU	0	0.016	0.015	29.411	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	162	TYR	0	-0.003	-0.002	28.841	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	163	ALA	0	0.015	0.006	25.855	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	164	TYR	0	-0.013	-0.014	26.150	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	165	TRP	0	0.046	0.002	27.485	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	166	ILE	0	-0.035	0.000	25.908	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	167	THR	0	0.010	-0.014	22.295	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	168	VAL	0	-0.071	-0.017	24.892	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.019	-0.007	27.360	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	170	TYR	0	-0.025	-0.053	23.823	0.007	0.007	0.000	0.000	0.000	0.000
150	A	171	ARG	1	0.719	0.835	23.797	0.403	0.403	0.000	0.000	0.000	0.000
151	A	172	GLU	-1	-0.853	-0.938	24.876	-0.338	-0.338	0.000	0.000	0.000	0.000
152	A	173	SER	0	-0.081	-0.038	28.268	0.027	0.027	0.000	0.000	0.000	0.000
153	A	174	TYR	0	-0.051	-0.037	24.857	0.021	0.021	0.000	0.000	0.000	0.000
154	A	175	GLY	0	-0.019	0.007	24.634	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	176	MET	0	-0.052	-0.005	20.017	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	177	TYR	0	0.019	-0.021	17.276	0.014	0.014	0.000	0.000	0.000	0.000
157	A	178	ALA	0	0.015	0.010	18.086	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	179	CYS	0	-0.043	-0.022	20.250	0.034	0.034	0.000	0.000	0.000	0.000
159	A	180	ASN	0	-0.005	0.006	21.279	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	181	GLY	0	0.069	0.026	22.821	0.006	0.006	0.000	0.000	0.000	0.000
161	A	182	ILE	0	-0.045	-0.029	23.673	0.014	0.014	0.000	0.000	0.000	0.000
162	A	183	LEU	0	-0.033	-0.004	22.499	0.018	0.018	0.000	0.000	0.000	0.000
163	A	184	PHE	0	0.080	0.033	26.687	0.020	0.020	0.000	0.000	0.000	0.000
164	A	185	ASN	0	-0.027	0.001	28.205	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	186	HIS	1	0.838	0.896	24.039	0.235	0.235	0.000	0.000	0.000	0.000
166	A	187	GLU	-1	-0.749	-0.824	27.430	-0.133	-0.133	0.000	0.000	0.000	0.000
167	A	188	SER	0	0.039	0.002	24.871	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	189	PRO	0	0.050	0.016	25.741	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	190	ARG	1	0.776	0.864	18.399	0.080	0.080	0.000	0.000	0.000	0.000
170	A	191	ARG	1	0.746	0.866	25.880	0.132	0.132	0.000	0.000	0.000	0.000
171	A	192	GLY	0	0.038	0.011	28.277	0.014	0.014	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.798	-0.894	30.528	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	194	THR	0	-0.017	-0.003	33.587	0.002	0.002	0.000	0.000	0.000	0.000
174	A	195	PHE	0	-0.005	0.003	29.983	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	196	VAL	0	0.015	-0.010	34.561	0.006	0.006	0.000	0.000	0.000	0.000
176	A	197	THR	0	-0.010	-0.022	32.519	0.009	0.009	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.819	0.887	29.370	0.048	0.048	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.902	0.961	34.355	0.059	0.059	0.000	0.000	0.000	0.000
179	A	200	ILE	0	-0.030	-0.011	37.971	0.006	0.006	0.000	0.000	0.000	0.000
180	A	201	THR	0	-0.011	-0.034	34.356	0.002	0.002	0.000	0.000	0.000	0.000
181	A	202	ARG	1	0.825	0.894	35.896	0.030	0.030	0.000	0.000	0.000	0.000
182	A	203	ALA	0	0.018	0.014	37.602	0.006	0.006	0.000	0.000	0.000	0.000
183	A	204	ILE	0	-0.030	-0.016	39.967	0.004	0.004	0.000	0.000	0.000	0.000
184	A	205	ALA	0	0.026	0.008	37.998	0.004	0.004	0.000	0.000	0.000	0.000
185	A	206	ASN	0	-0.002	-0.031	40.121	0.007	0.007	0.000	0.000	0.000	0.000
186	A	207	ILE	0	-0.064	-0.016	42.278	0.003	0.003	0.000	0.000	0.000	0.000
187	A	208	ALA	0	-0.001	0.006	42.766	0.003	0.003	0.000	0.000	0.000	0.000
188	A	209	GLN	0	-0.023	-0.032	41.192	0.007	0.007	0.000	0.000	0.000	0.000
189	A	210	GLY	0	0.021	0.015	44.480	0.003	0.003	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.061	-0.014	41.956	0.001	0.001	0.000	0.000	0.000	0.000
191	A	212	GLU	-1	-0.849	-0.917	42.604	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	213	SER	0	-0.016	-0.032	46.914	0.002	0.002	0.000	0.000	0.000	0.000
193	A	214	CYS	0	-0.042	-0.018	48.371	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	215	LEU	0	-0.014	0.017	42.354	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	216	TYR	0	0.037	0.014	46.020	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.030	-0.021	42.218	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	218	GLY	0	0.070	0.034	44.705	0.002	0.002	0.000	0.000	0.000	0.000
198	A	219	ASN	0	-0.034	-0.035	46.316	0.004	0.004	0.000	0.000	0.000	0.000
199	A	220	MET	0	-0.001	0.000	44.968	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.795	-0.881	44.949	-0.061	-0.061	0.000	0.000	0.000	0.000
201	A	222	SER	0	-0.058	-0.009	42.644	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	223	LEU	0	0.054	0.024	41.061	0.001	0.001	0.000	0.000	0.000	0.000
203	A	224	ARG	1	0.875	0.927	36.107	0.095	0.095	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.698	-0.811	32.073	-0.168	-0.168	0.000	0.000	0.000	0.000
205	A	226	TRP	0	-0.032	-0.030	31.291	0.001	0.001	0.000	0.000	0.000	0.000
206	A	227	GLY	0	0.082	0.037	28.073	0.004	0.004	0.000	0.000	0.000	0.000
207	A	228	HIS	0	-0.002	-0.010	24.054	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	229	ALA	0	0.003	-0.010	22.460	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	230	LYS	1	0.821	0.896	19.642	0.047	0.047	0.000	0.000	0.000	0.000
210	A	231	ASP	-1	-0.760	-0.881	19.415	-0.235	-0.235	0.000	0.000	0.000	0.000
211	A	232	TYR	0	0.004	-0.015	20.890	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	233	VAL	0	-0.045	-0.028	16.513	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	234	LYS	1	0.835	0.917	16.102	0.229	0.229	0.000	0.000	0.000	0.000
214	A	235	MET	0	0.027	0.026	16.670	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	236	GLN	0	0.049	0.020	16.650	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	237	TRP	0	0.018	0.012	9.395	0.146	0.146	0.000	0.000	0.000	0.000
217	A	238	MET	0	-0.002	0.012	14.124	-0.090	-0.090	0.000	0.000	0.000	0.000
218	A	239	MET	0	-0.012	0.008	16.246	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	240	LEU	0	-0.022	0.010	13.288	0.015	0.015	0.000	0.000	0.000	0.000
220	A	241	GLN	0	-0.074	-0.053	10.952	-0.369	-0.369	0.000	0.000	0.000	0.000
221	A	242	GLN	0	-0.032	-0.002	14.313	0.072	0.072	0.000	0.000	0.000	0.000
222	A	243	GLU	-1	-0.909	-0.959	16.975	-0.590	-0.590	0.000	0.000	0.000	0.000
223	A	244	GLN	0	-0.042	-0.030	19.223	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	245	PRO	0	-0.018	0.018	20.578	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	246	GLU	-1	-0.748	-0.868	21.722	-0.315	-0.315	0.000	0.000	0.000	0.000
226	A	247	ASP	-1	-0.719	-0.825	23.050	-0.436	-0.436	0.000	0.000	0.000	0.000
227	A	248	PHE	0	0.002	-0.011	22.836	0.018	0.018	0.000	0.000	0.000	0.000
228	A	249	VAL	0	-0.026	0.003	26.018	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	250	ILE	0	-0.053	-0.014	21.869	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	251	ALA	0	-0.003	-0.002	26.013	0.013	0.013	0.000	0.000	0.000	0.000
231	A	252	THR	0	-0.032	-0.053	28.262	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	253	GLY	0	0.053	0.026	30.583	0.002	0.002	0.000	0.000	0.000	0.000
233	A	254	VAL	0	-0.097	-0.045	33.572	0.012	0.012	0.000	0.000	0.000	0.000
234	A	255	GLN	0	0.003	-0.001	35.626	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	TYR	0	-0.020	-0.019	35.156	0.010	0.010	0.000	0.000	0.000	0.000
236	A	257	SER	0	0.029	0.003	39.280	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.024	-0.021	40.116	0.001	0.001	0.000	0.000	0.000	0.000
238	A	259	ARG	1	0.753	0.837	41.493	0.057	0.057	0.000	0.000	0.000	0.000
239	A	260	GLN	0	0.111	0.073	41.044	0.000	0.000	0.000	0.000	0.000	0.000
240	A	261	PHE	0	-0.042	-0.014	33.765	0.002	0.002	0.000	0.000	0.000	0.000
241	A	262	VAL	0	0.023	0.003	39.174	0.004	0.004	0.000	0.000	0.000	0.000
242	A	263	GLU	-1	-0.930	-0.963	41.754	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	264	MET	0	-0.057	-0.029	37.155	0.004	0.004	0.000	0.000	0.000	0.000
244	A	265	ALA	0	0.037	0.014	38.025	0.004	0.004	0.000	0.000	0.000	0.000
245	A	266	ALA	0	0.004	-0.004	38.971	0.005	0.005	0.000	0.000	0.000	0.000
246	A	267	ALA	0	-0.008	-0.006	40.980	0.005	0.005	0.000	0.000	0.000	0.000
247	A	268	GLN	0	-0.058	-0.018	36.300	0.007	0.007	0.000	0.000	0.000	0.000
248	A	269	LEU	0	-0.016	0.003	38.837	0.005	0.005	0.000	0.000	0.000	0.000
249	A	270	GLY	0	0.007	0.008	41.905	0.002	0.002	0.000	0.000	0.000	0.000
250	A	271	ILE	0	-0.035	-0.013	44.565	0.001	0.001	0.000	0.000	0.000	0.000
251	A	272	LYS	1	0.896	0.948	45.931	0.014	0.014	0.000	0.000	0.000	0.000
252	A	273	LEU	0	0.025	0.003	46.071	0.002	0.002	0.000	0.000	0.000	0.000
253	A	274	ARG	1	0.821	0.887	49.594	0.023	0.023	0.000	0.000	0.000	0.000
254	A	275	PHE	0	0.021	0.009	46.460	0.001	0.001	0.000	0.000	0.000	0.000
255	A	276	GLU	-1	-0.820	-0.882	52.429	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	277	GLY	0	0.046	0.031	55.452	0.000	0.000	0.000	0.000	0.000	0.000
257	A	278	THR	0	0.002	-0.016	54.545	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	279	GLY	0	0.062	0.027	52.984	0.001	0.001	0.000	0.000	0.000	0.000
259	A	280	VAL	0	-0.012	-0.026	53.080	0.000	0.000	0.000	0.000	0.000	0.000
260	A	281	GLU	-1	-0.816	-0.901	54.415	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	282	GLU	-1	-0.885	-0.887	50.480	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	283	LYS	1	0.800	0.875	52.271	0.031	0.031	0.000	0.000	0.000	0.000
263	A	284	GLY	0	0.010	0.006	49.990	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	285	ILE	0	-0.029	-0.028	51.071	0.002	0.002	0.000	0.000	0.000	0.000
265	A	286	VAL	0	0.026	0.013	49.878	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	287	VAL	0	-0.045	-0.018	51.756	0.001	0.001	0.000	0.000	0.000	0.000
267	A	288	SER	0	-0.004	-0.019	50.443	0.001	0.001	0.000	0.000	0.000	0.000
268	A	289	VAL	0	0.005	0.020	47.865	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	290	THR	0	-0.031	-0.016	46.330	0.001	0.001	0.000	0.000	0.000	0.000
270	A	291	GLY	0	0.017	0.015	44.952	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	292	HIS	0	-0.005	-0.009	44.500	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	293	ASP	-1	-0.825	-0.915	40.839	0.019	0.019	0.000	0.000	0.000	0.000
273	A	294	ALA	0	0.025	0.021	43.135	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	295	PRO	0	-0.015	-0.007	45.572	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	296	GLY	0	-0.014	0.003	47.749	0.001	0.001	0.000	0.000	0.000	0.000
276	A	297	VAL	0	-0.036	-0.008	47.478	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	298	LYS	1	0.851	0.913	50.491	0.008	0.008	0.000	0.000	0.000	0.000
278	A	299	PRO	0	-0.020	-0.036	53.452	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	300	GLY	0	-0.018	-0.005	55.215	0.001	0.001	0.000	0.000	0.000	0.000
280	A	301	ASP	-1	-0.804	-0.875	52.865	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	302	VAL	0	-0.015	-0.013	53.364	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	303	ILE	0	0.030	0.027	47.027	0.000	0.000	0.000	0.000	0.000	0.000
283	A	304	ILE	0	0.010	0.006	45.277	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	305	ALA	0	0.006	0.009	48.900	0.002	0.002	0.000	0.000	0.000	0.000
285	A	306	VAL	0	0.008	0.026	49.058	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	307	ASP	-1	-0.800	-0.890	48.740	-0.041	-0.041	0.000	0.000	0.000	0.000
287	A	308	PRO	0	0.006	-0.013	50.337	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	309	ARG	1	0.836	0.909	49.721	0.038	0.038	0.000	0.000	0.000	0.000
289	A	310	TYR	0	-0.035	-0.024	45.890	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	311	PHE	0	-0.010	0.005	47.171	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	312	ARG	1	0.955	0.966	47.575	0.074	0.074	0.000	0.000	0.000	0.000
292	A	313	PRO	0	0.015	0.029	48.613	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	314	ALA	0	-0.066	-0.044	45.704	0.000	0.000	0.000	0.000	0.000	0.000
294	A	315	GLU	-1	-0.922	-0.964	46.614	-0.074	-0.074	0.000	0.000	0.000	0.000
295	A	316	VAL	0	-0.004	0.047	44.877	0.002	0.002	0.000	0.000	0.000	0.000
296	A	317	GLU	-1	-0.931	-1.014	43.409	-0.102	-0.102	0.000	0.000	0.000	0.000
297	A	318	THR	-1	-0.834	-0.907	40.277	-0.109	-0.109	0.000	0.000	0.000	0.000
298	A	319	LEU	0	-0.088	-0.042	35.096	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	320	LEU	0	-0.070	-0.039	35.533	0.004	0.004	0.000	0.000	0.000	0.000
300	A	321	GLY	0	0.014	0.014	32.309	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	322	ASP	-1	-0.812	-0.910	32.864	-0.177	-0.177	0.000	0.000	0.000	0.000
302	A	323	PRO	0	-0.039	-0.015	28.409	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	324	THR	0	-0.010	-0.019	28.791	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	325	LYS	1	0.857	0.934	27.330	0.330	0.330	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.018	-0.003	24.597	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	327	HIS	0	-0.011	-0.006	24.879	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	328	GLU	-1	-0.970	-0.995	26.721	-0.227	-0.227	0.000	0.000	0.000	0.000
308	A	329	LYS	1	0.793	0.882	25.088	0.338	0.338	0.000	0.000	0.000	0.000
309	A	330	LEU	0	-0.017	-0.010	20.048	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	331	GLY	0	-0.023	0.012	21.577	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	332	TRP	0	-0.084	-0.046	20.299	0.016	0.016	0.000	0.000	0.000	0.000
312	A	333	LYS	1	0.949	0.967	22.982	0.205	0.205	0.000	0.000	0.000	0.000
313	A	334	PRO	0	-0.017	0.003	23.847	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	335	GLU	-1	-0.879	-0.938	21.465	-0.240	-0.240	0.000	0.000	0.000	0.000
315	A	336	ILE	0	-0.049	-0.007	22.765	0.023	0.023	0.000	0.000	0.000	0.000
316	A	337	THR	0	-0.057	-0.070	26.786	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	338	LEU	0	0.040	0.008	30.312	0.004	0.004	0.000	0.000	0.000	0.000
318	A	339	ARG	1	0.999	0.989	32.142	0.058	0.058	0.000	0.000	0.000	0.000
319	A	340	GLU	-1	-0.838	-0.871	29.246	-0.068	-0.068	0.000	0.000	0.000	0.000
320	A	341	MET	0	-0.018	0.004	27.683	0.003	0.003	0.000	0.000	0.000	0.000
321	A	342	VAL	0	-0.006	-0.004	29.562	0.006	0.006	0.000	0.000	0.000	0.000
322	A	343	SER	0	-0.024	-0.014	32.133	0.009	0.009	0.000	0.000	0.000	0.000
323	A	344	GLU	-1	-0.787	-0.875	25.130	-0.057	-0.057	0.000	0.000	0.000	0.000
324	A	345	MET	0	-0.073	-0.027	29.779	0.003	0.003	0.000	0.000	0.000	0.000
325	A	346	VAL	0	0.039	0.017	31.315	0.007	0.007	0.000	0.000	0.000	0.000
326	A	347	ALA	0	0.010	0.019	31.661	0.007	0.007	0.000	0.000	0.000	0.000
327	A	348	ASN	0	-0.019	-0.011	29.446	0.000	0.000	0.000	0.000	0.000	0.000
328	A	349	ASP	-1	-0.732	-0.841	31.567	-0.026	-0.026	0.000	0.000	0.000	0.000
329	A	350	LEU	0	-0.011	-0.010	34.667	0.004	0.004	0.000	0.000	0.000	0.000
330	A	351	GLU	-1	-0.920	-0.945	31.034	0.051	0.051	0.000	0.000	0.000	0.000
331	A	352	ALA	0	-0.040	-0.028	33.651	0.007	0.007	0.000	0.000	0.000	0.000
332	A	353	ALA	0	0.032	0.021	35.341	0.003	0.003	0.000	0.000	0.000	0.000
333	A	354	LYS	1	0.848	0.894	38.550	-0.019	-0.019	0.000	0.000	0.000	0.000
334	A	355	LYS	1	0.756	0.884	32.983	-0.042	-0.042	0.000	0.000	0.000	0.000
335	A	356	HIS	0	-0.030	-0.002	38.023	0.003	0.003	0.000	0.000	0.000	0.000
336	A	357	SER	0	-0.064	-0.017	42.837	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:1:SER)