FMO DATABASE

FMODB ID: 1JQLZ

Calculation Name: 1WP5-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WP5

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5012353.742812
FMO2-HF: Nuclear repulsion	4884515.051829
FMO2-HF: Total energy	-127838.690983
FMO2-MP2: Total energy	-128213.913283

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:MET )

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

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.
-4.988	-11.947	32.646	-9.06	-16.625	0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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	3	ALA	0	0.003	0.002	3.844	-1.829	-0.643	-0.012	-0.600	-0.573	0.002
4	A	4	SER	0	-0.022	-0.010	4.748	-0.321	-0.277	0.000	-0.007	-0.037	0.000
5	A	5	GLU	-1	-0.929	-0.957	6.660	0.488	0.488	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.855	-0.907	7.917	-0.648	-0.648	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.060	-0.034	9.263	0.150	0.150	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.030	0.014	11.715	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.003	0.005	10.324	0.110	0.110	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.039	-0.036	13.576	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.017	0.011	14.946	0.060	0.060	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.056	-0.050	17.778	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.840	0.926	20.396	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.928	-0.968	22.468	0.105	0.105	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.025	-0.025	19.215	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.078	-0.032	18.474	0.044	0.044	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.025	0.003	14.037	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.795	0.898	14.538	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.895	0.962	9.134	-1.420	-1.420	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.000	-0.017	13.098	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.096	0.073	14.091	-0.067	-0.067	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.105	0.045	14.569	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.987	0.996	16.954	-0.104	-0.104	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.086	-0.067	18.048	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.066	0.039	19.229	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.012	0.004	20.832	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.075	-0.034	22.899	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.130	-0.104	24.526	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.005	0.070	25.996	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.033	0.010	23.768	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.041	-0.003	24.787	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.923	-0.968	26.613	0.073	0.073	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.026	-0.016	20.023	0.017	0.017	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.032	-0.016	23.862	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.058	-0.017	23.993	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.932	0.968	26.333	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.872	-0.941	29.361	0.064	0.064	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.019	0.019	30.600	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.736	-0.840	24.732	0.115	0.115	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.938	0.955	25.601	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.016	0.005	21.082	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.060	-0.035	19.278	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.056	-0.029	16.483	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.010	-0.009	17.702	0.039	0.039	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.014	0.007	13.530	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.736	-0.854	12.872	-0.195	-0.195	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.067	-0.018	8.642	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.091	0.053	5.436	-0.550	-0.550	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.021	-0.043	4.387	-0.363	-0.236	0.000	-0.025	-0.102	0.000
50	A	50	LYS	1	0.805	0.883	1.784	4.410	2.319	11.323	-6.053	-3.179	0.015
51	A	51	ASP	-1	-0.846	-0.909	2.739	1.325	-1.948	0.035	3.826	-0.589	-0.004
52	A	52	VAL	0	-0.053	-0.039	3.780	-0.204	0.081	0.002	-0.032	-0.254	0.000
53	A	53	LEU	0	0.026	0.025	6.448	0.097	0.097	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.043	-0.017	8.552	0.059	0.059	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.003	-0.002	10.864	0.032	0.032	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.007	-0.002	13.778	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.005	-0.039	16.685	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.079	0.047	19.398	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.787	0.884	21.189	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.012	-0.010	20.556	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.059	-0.040	15.925	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.029	-0.026	9.906	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.001	0.006	10.960	0.021	0.021	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.016	0.007	2.789	-0.648	0.117	0.315	-0.198	-0.882	0.002
65	A	65	CYS	0	0.036	0.004	6.549	0.141	0.141	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.016	0.014	2.327	-1.889	-1.162	2.106	-0.473	-2.360	-0.003
67	A	67	VAL	0	0.058	0.032	4.311	0.849	1.035	0.001	-0.034	-0.152	0.000
68	A	68	HIS	0	-0.040	-0.051	2.246	-4.732	-11.107	17.801	-4.825	-6.601	0.016
69	A	69	GLU	-1	-0.845	-0.900	5.441	3.338	3.493	0.000	-0.014	-0.141	0.000
70	A	70	LEU	0	-0.086	-0.026	8.047	-0.608	-0.608	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.002	-0.002	10.785	0.099	0.099	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.917	-0.962	12.513	0.416	0.416	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.026	-0.010	14.136	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.873	0.924	17.651	-0.246	-0.246	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.062	0.022	18.396	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.973	0.982	21.132	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.823	-0.878	22.093	0.209	0.209	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.015	-0.010	21.996	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.033	0.022	19.129	0.028	0.028	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.042	0.014	16.652	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.020	0.012	18.117	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.054	0.027	12.928	0.046	0.046	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.018	0.000	15.292	0.056	0.056	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.082	-0.050	17.052	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.071	-0.021	10.863	0.058	0.058	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.003	-0.012	8.763	0.073	0.073	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.070	-0.005	12.929	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.010	-0.016	16.125	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.924	-0.966	18.320	0.161	0.161	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.916	0.930	21.964	-0.169	-0.169	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.802	-0.865	24.497	0.100	0.100	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.782	-0.853	19.041	0.107	0.107	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.871	-0.944	22.235	0.067	0.067	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.006	-0.003	16.726	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.017	-0.002	19.712	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.922	0.970	18.007	0.096	0.096	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.021	0.019	15.225	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.049	-0.028	13.920	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.010	0.014	11.720	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.017	-0.019	9.215	0.027	0.027	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.025	0.009	8.459	-0.177	-0.177	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.822	-0.907	9.346	-1.035	-1.035	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.050	-0.054	6.533	0.126	0.126	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.980	-0.998	11.522	-0.472	-0.472	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.005	0.024	14.568	0.085	0.085	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.025	-0.009	16.893	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.045	0.013	19.012	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.075	-0.035	18.807	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.041	0.015	13.362	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.021	-0.008	19.050	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.009	0.003	17.548	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.044	0.013	23.234	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.045	-0.050	25.816	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ARG	1	1.031	1.033	27.996	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.022	-0.019	30.867	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.004	0.003	31.753	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.080	-0.039	28.566	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.035	0.025	27.519	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.766	0.889	19.858	0.121	0.121	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.959	1.004	22.703	0.141	0.141	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.018	-0.007	18.210	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.886	-0.950	18.337	-0.272	-0.272	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.040	0.022	12.324	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	LYS	1	1.021	1.017	12.875	0.294	0.294	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.133	-0.073	12.228	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.038	-0.017	11.460	0.060	0.060	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.958	1.000	6.585	1.036	1.036	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.019	0.003	6.033	0.171	0.171	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.003	0.000	5.913	-0.105	-0.105	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.917	0.949	5.303	-0.631	-0.631	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.025	-0.046	2.334	-1.699	-0.394	1.075	-0.625	-1.755	-0.008
132	A	132	SER	0	0.003	0.004	6.966	0.071	0.071	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.932	0.962	9.364	-0.293	-0.293	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.058	0.045	11.100	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.060	-0.017	8.944	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.032	0.014	13.407	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.003	-0.002	15.812	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.017	0.004	17.037	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.036	-0.014	20.784	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.033	0.023	23.498	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.909	0.944	25.997	0.028	0.028	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.062	-0.026	29.587	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.826	-0.920	30.274	0.019	0.019	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.811	-0.885	28.214	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.023	0.008	26.051	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.083	-0.036	21.780	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.011	-0.008	24.740	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.773	-0.857	24.048	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.026	-0.026	18.104	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.039	-0.031	21.113	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.009	-0.004	16.056	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.058	-0.058	19.413	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.772	-0.893	21.516	-0.214	-0.214	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.088	-0.053	23.680	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.084	-0.044	25.991	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.005	0.021	27.795	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.877	-0.947	30.418	-0.081	-0.081	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.019	0.004	28.310	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.028	-0.006	31.344	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.034	-0.006	30.880	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.034	0.013	33.972	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.062	-0.055	34.903	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.024	0.015	37.250	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.024	-0.028	38.546	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.001	0.021	40.656	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.067	-0.030	40.644	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.054	0.028	38.476	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.060	-0.033	36.674	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.028	0.001	35.277	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.012	-0.003	31.746	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.733	-0.858	33.405	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.769	-0.870	26.164	-0.143	-0.143	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.018	-0.007	29.274	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.838	-0.923	30.815	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.068	-0.031	26.961	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.040	-0.036	27.968	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.029	0.025	22.947	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.058	-0.026	23.255	0.012	0.012	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.035	0.003	20.577	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.061	0.028	15.288	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.970	0.997	17.687	0.085	0.085	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.001	-0.007	20.480	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.045	0.013	23.494	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.003	0.018	26.285	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.052	-0.023	27.348	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.952	0.977	30.827	0.031	0.031	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.062	0.039	32.510	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.033	0.021	33.317	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.064	-0.030	36.416	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.023	0.018	35.289	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.934	0.966	39.837	0.015	0.015	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.891	-0.953	41.470	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.008	0.004	40.737	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.812	-0.885	39.591	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.069	-0.038	34.035	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.037	-0.023	31.320	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.032	-0.008	32.328	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.003	-0.019	28.769	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.026	-0.038	28.955	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.020	-0.004	27.949	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.033	0.003	25.004	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.047	-0.011	29.239	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.033	-0.027	28.479	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.007	-0.041	31.740	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.906	0.934	35.163	0.078	0.078	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.894	-0.914	36.860	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.771	-0.858	32.118	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.118	-0.066	36.844	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.012	-0.011	36.454	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.024	0.014	36.556	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.019	-0.015	36.520	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.054	0.029	38.047	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.025	-0.016	39.139	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLN	0	0.086	0.024	40.394	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.833	0.930	41.323	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.073	0.042	42.459	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.058	-0.008	43.514	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.033	0.017	40.747	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.742	0.840	41.822	0.018	0.018	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.878	0.951	40.805	0.030	0.030	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.060	-0.020	41.226	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LYS	1	1.010	0.995	41.522	0.033	0.033	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.106	0.057	37.913	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.020	-0.026	41.238	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.991	-0.975	44.296	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.080	-0.053	41.568	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.936	-0.961	43.545	-0.046	-0.046	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.850	0.944	36.620	0.082	0.082	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.011	-0.030	39.590	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.007	-0.004	38.013	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.871	0.945	33.065	0.073	0.073	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.092	-0.058	36.351	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.888	0.945	37.722	0.052	0.052	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.894	0.920	39.822	0.030	0.030	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.046	0.052	41.257	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.039	-0.020	42.059	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.005	0.009	43.191	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.019	0.003	40.075	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.048	0.037	42.962	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.915	0.956	46.427	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.787	-0.878	47.767	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.048	-0.024	50.162	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.957	0.975	51.923	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.016	-0.004	53.506	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.030	-0.006	48.574	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.003	0.020	47.414	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.077	0.041	44.911	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.793	0.879	41.069	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.020	-0.009	36.729	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.016	-0.010	36.683	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.046	0.008	33.787	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.059	-0.048	32.863	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.007	0.018	30.646	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.019	0.016	31.696	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.011	0.004	32.289	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.066	0.031	33.520	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.822	-0.926	36.314	-0.035	-0.035	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.026	-0.014	35.021	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.731	-0.862	32.469	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.040	-0.026	33.810	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.033	-0.010	33.846	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.040	0.017	32.755	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.021	-0.019	34.268	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.034	0.016	31.517	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.027	-0.055	35.646	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.854	-0.923	36.926	0.037	0.037	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.842	0.926	38.340	-0.028	-0.028	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.054	-0.018	36.022	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.015	0.029	37.167	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.001	-0.025	33.556	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.868	-0.907	37.603	0.010	0.010	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.082	-0.051	36.195	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.019	0.001	38.372	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.916	0.988	36.421	0.026	0.026	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.029	-0.001	36.614	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.002	-0.009	39.753	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.941	-0.956	42.313	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.071	-0.017	40.469	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.940	0.959	44.667	0.016	0.016	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.022	-0.003	42.684	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.065	-0.031	46.350	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.806	-0.881	47.049	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.928	0.949	44.672	0.030	0.030	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.029	-0.004	47.247	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.027	-0.046	48.678	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.004	-0.002	47.291	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.031	0.037	46.472	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.049	-0.022	46.686	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.004	-0.017	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.002	0.001	42.189	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.021	0.031	41.213	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.831	-0.923	45.655	0.015	0.015	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.853	-0.950	45.051	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-1.004	-0.991	46.027	0.022	0.022	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.928	-0.963	47.884	0.024	0.024	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.043	-0.033	43.389	0.006	0.006	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.022	0.026	42.259	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.906	0.928	41.350	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.052	-0.020	36.896	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.064	-0.044	33.576	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.006	0.007	30.347	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.031	0.025	32.047	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	TRP	0	-0.068	-0.022	28.700	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.877	0.921	29.511	0.064	0.064	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.044	-0.014	28.814	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.945	-0.970	27.190	-0.086	-0.086	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.057	-0.040	30.471	0.006	0.006	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.807	-0.879	27.367	-0.092	-0.092	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.833	-0.922	27.682	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.931	0.937	21.093	0.054	0.054	0.000	0.000	0.000	0.000
311	A	311	THR	0	0.002	-0.014	22.875	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.901	-0.935	24.346	-0.054	-0.054	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.859	0.927	23.047	0.091	0.091	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.071	-0.029	17.939	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.001	-0.005	21.100	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.066	0.034	23.437	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.035	-0.026	19.162	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.066	-0.034	17.062	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.956	-0.975	19.987	-0.091	-0.091	0.000	0.000	0.000	0.000
320	A	320	HIS	0	0.032	0.002	22.111	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.139	-0.041	13.910	0.004	0.004	0.000	0.000	0.000	0.000
322	A	322	HIS	1	0.675	0.812	15.305	0.201	0.201	0.000	0.000	0.000	0.000
323	A	323	HIS	-1	-0.922	-0.934	20.409	-0.130	-0.130	0.000	0.000	0.000	0.000

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