FMO DATABASE

FMODB ID: 941N2

Calculation Name: 1W45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W45

Chain ID: A

ChEMBL ID:

UniProt ID: P13928

Base Structure: X-ray

Registration Date: 2023-09-20

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4750299.547983
FMO2-HF: Nuclear repulsion	4623044.365563
FMO2-HF: Total energy	-127255.182419
FMO2-MP2: Total energy	-127622.030334

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:8:ILE)

Summations of interaction energy for fragment #1(A:8:ILE)

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.
-18.83	-29.337	45.499	-11.504	-23.487	-0.02

Interaction energy analysis for fragmet #1(A:8:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.028

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	10	GLN	0	0.009	0.001	3.843	-2.115	1.667	-0.030	-1.845	-1.908	-0.008
4	A	11	GLU	-1	-0.816	-0.946	5.404	-0.671	-0.671	0.000	0.000	0.000	0.000
5	A	12	GLY	0	0.036	0.008	7.097	0.129	0.129	0.000	0.000	0.000	0.000
6	A	13	VAL	0	0.022	0.027	9.351	0.163	0.163	0.000	0.000	0.000	0.000
7	A	14	THR	0	-0.023	-0.012	10.210	0.037	0.037	0.000	0.000	0.000	0.000
8	A	15	VAL	0	-0.057	-0.023	12.879	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.024	-0.008	13.498	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	17	SER	0	0.045	0.020	8.792	0.026	0.026	0.000	0.000	0.000	0.000
11	A	18	SER	0	-0.031	-0.018	8.517	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	19	SER	0	-0.022	-0.028	9.976	0.019	0.019	0.000	0.000	0.000	0.000
13	A	20	HIS	0	-0.022	-0.003	11.242	0.174	0.174	0.000	0.000	0.000	0.000
14	A	21	PHE	0	0.017	0.005	8.828	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	22	ASN	0	0.006	0.013	11.597	0.104	0.104	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.025	0.015	9.572	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.809	-0.881	11.678	0.498	0.498	0.000	0.000	0.000	0.000
18	A	25	PRO	0	0.003	-0.006	14.933	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	26	ASP	-1	-0.735	-0.852	13.101	0.440	0.440	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.021	-0.003	13.007	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.922	-0.972	14.650	0.178	0.178	0.000	0.000	0.000	0.000
22	A	29	THR	0	-0.041	-0.014	17.659	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.025	0.009	13.077	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	31	TYR	0	0.046	0.037	17.657	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	32	LYS	1	0.878	0.930	19.942	-0.189	-0.189	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.045	-0.007	20.080	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	34	MET	0	0.041	0.020	16.913	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	35	LYS	1	0.860	0.941	22.463	-0.143	-0.143	0.000	0.000	0.000	0.000
29	A	36	GLY	0	-0.035	-0.010	24.953	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.004	-0.004	28.100	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	38	GLY	0	-0.016	-0.003	28.850	0.000	0.000	0.000	0.000	0.000	0.000
32	A	39	THR	0	0.042	0.021	22.615	0.011	0.011	0.000	0.000	0.000	0.000
33	A	40	ASN	0	-0.047	-0.012	23.525	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.805	-0.932	21.378	0.047	0.047	0.000	0.000	0.000	0.000
35	A	42	GLN	0	-0.051	-0.029	20.404	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.015	0.020	20.179	0.008	0.008	0.000	0.000	0.000	0.000
37	A	44	ILE	0	-0.003	-0.005	16.065	0.025	0.025	0.000	0.000	0.000	0.000
38	A	45	ILE	0	0.002	0.000	15.609	0.006	0.006	0.000	0.000	0.000	0.000
39	A	46	ASP	-1	-0.883	-0.928	15.911	0.074	0.074	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.044	-0.011	12.450	0.029	0.029	0.000	0.000	0.000	0.000
41	A	48	LEU	0	0.005	-0.009	10.786	0.042	0.042	0.000	0.000	0.000	0.000
42	A	49	THR	0	-0.044	-0.027	10.796	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.813	0.897	12.856	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.783	0.877	8.799	-0.329	-0.329	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.095	0.039	6.031	0.080	0.080	0.000	0.000	0.000	0.000
46	A	53	ASN	0	-0.008	-0.012	2.581	-3.343	-0.395	2.511	-1.950	-3.508	-0.026
47	A	54	THR	0	0.015	-0.024	1.955	-12.832	-16.722	19.252	-7.784	-7.577	0.030
48	A	55	GLN	0	0.018	0.005	2.628	4.098	-1.260	0.036	6.016	-0.693	-0.002
49	A	56	ARG	1	0.810	0.886	5.384	0.042	0.042	0.000	0.000	0.000	0.000
50	A	57	GLN	0	-0.055	-0.041	2.081	0.595	-1.919	7.093	-1.370	-3.209	-0.004
51	A	58	GLN	0	-0.077	-0.038	2.969	-1.918	-1.448	0.097	-0.112	-0.456	0.000
52	A	59	ILE	0	0.007	0.002	6.291	-0.334	-0.334	0.000	0.000	0.000	0.000
53	A	60	ALA	0	0.015	0.019	7.887	-0.177	-0.177	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.875	0.929	6.347	-1.721	-1.721	0.000	0.000	0.000	0.000
55	A	62	SER	0	-0.001	-0.019	9.926	-0.142	-0.142	0.000	0.000	0.000	0.000
56	A	63	PHE	0	0.011	-0.001	12.178	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.861	0.914	12.879	-0.307	-0.307	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.052	-0.025	14.289	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	66	GLN	0	-0.063	-0.025	15.503	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	67	PHE	0	-0.033	-0.022	17.101	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	68	GLY	0	-0.024	0.001	18.376	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.932	0.961	18.288	-0.151	-0.151	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.826	-0.918	12.818	0.246	0.246	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.056	0.023	10.875	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	72	THR	0	0.072	0.035	10.877	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.829	-0.894	13.079	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	74	THR	0	-0.042	-0.024	16.535	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	75	LEU	0	0.003	-0.003	13.075	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	76	LYS	1	0.789	0.873	15.463	0.018	0.018	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.110	-0.040	18.294	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.900	-0.947	20.360	0.055	0.055	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.046	-0.002	17.748	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	80	SER	0	0.032	0.006	21.621	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	81	GLY	0	0.001	-0.006	22.882	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.833	0.886	21.088	0.095	0.095	0.000	0.000	0.000	0.000
76	A	83	PHE	0	0.041	0.021	18.938	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	84	GLU	-1	-0.824	-0.909	18.041	-0.093	-0.093	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.947	0.973	16.621	0.146	0.146	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.050	-0.018	14.646	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	87	ILE	0	0.025	0.008	13.375	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.009	-0.001	12.174	0.001	0.001	0.000	0.000	0.000	0.000
82	A	89	ALA	0	-0.020	-0.004	10.943	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	90	LEU	0	0.009	0.010	9.013	-0.110	-0.110	0.000	0.000	0.000	0.000
84	A	91	MET	0	-0.047	-0.006	7.355	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	92	TYR	0	0.011	0.035	6.138	0.103	0.103	0.000	0.000	0.000	0.000
86	A	93	PRO	0	0.026	0.022	2.323	-1.476	-0.507	0.772	-0.457	-1.284	-0.001
87	A	94	PRO	0	0.004	-0.005	1.898	3.165	-3.979	15.770	-3.901	-4.725	-0.009
88	A	95	TYR	0	-0.030	-0.014	4.607	-0.164	0.103	-0.001	-0.089	-0.178	0.000
89	A	96	ARG	1	0.809	0.853	5.933	0.460	0.460	0.000	0.000	0.000	0.000
90	A	97	TYR	0	-0.051	-0.018	7.629	0.171	0.171	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.771	-0.891	9.317	-0.815	-0.815	0.000	0.000	0.000	0.000
92	A	99	ALA	0	0.009	0.012	10.925	0.084	0.084	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.890	0.947	12.126	0.294	0.294	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.861	-0.916	13.733	-0.266	-0.266	0.000	0.000	0.000	0.000
95	A	102	LEU	0	-0.031	-0.016	14.870	0.039	0.039	0.000	0.000	0.000	0.000
96	A	103	HIS	0	0.065	0.054	16.614	0.049	0.049	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.830	-0.932	17.961	-0.169	-0.169	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.124	-0.067	19.882	0.023	0.023	0.000	0.000	0.000	0.000
99	A	106	MET	0	0.053	0.029	20.355	0.013	0.013	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.834	0.955	20.311	0.145	0.145	0.000	0.000	0.000	0.000
101	A	108	GLY	0	-0.047	-0.019	23.701	0.013	0.013	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.026	-0.010	26.291	0.003	0.003	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.024	-0.018	29.155	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	111	THR	0	0.058	0.021	25.300	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	112	LYS	1	0.825	0.913	21.933	0.159	0.159	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.779	-0.901	23.559	-0.153	-0.153	0.000	0.000	0.000	0.000
107	A	114	GLY	0	0.031	0.015	24.164	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.081	-0.041	18.420	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	116	ILE	0	0.064	0.032	19.454	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	117	ILE	0	0.029	0.016	20.369	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.794	-0.851	18.075	-0.332	-0.332	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.011	0.009	14.419	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	120	LEU	0	0.015	0.001	16.695	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.024	0.024	18.622	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.072	-0.057	16.697	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.736	0.860	11.378	0.612	0.612	0.000	0.000	0.000	0.000
117	A	124	THR	0	-0.014	-0.005	13.065	0.042	0.042	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.831	0.928	14.765	0.229	0.229	0.000	0.000	0.000	0.000
119	A	126	ASN	0	0.008	-0.010	12.450	0.033	0.033	0.000	0.000	0.000	0.000
120	A	127	GLN	0	0.029	0.032	9.221	0.101	0.101	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.049	0.024	10.844	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.915	0.953	13.009	0.338	0.338	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.856	-0.918	7.691	-0.608	-0.608	0.000	0.000	0.000	0.000
124	A	131	ILE	0	-0.039	-0.013	9.351	0.021	0.021	0.000	0.000	0.000	0.000
125	A	132	MET	0	0.012	0.009	11.137	0.040	0.040	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.836	0.928	8.880	0.488	0.488	0.000	0.000	0.000	0.000
127	A	134	ALA	0	-0.042	-0.031	8.813	0.034	0.034	0.000	0.000	0.000	0.000
128	A	135	TYR	0	-0.081	-0.083	10.741	0.025	0.025	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.917	-0.950	14.056	-0.149	-0.149	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.897	-0.941	10.639	-0.234	-0.234	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.864	-0.901	10.814	-0.257	-0.257	0.000	0.000	0.000	0.000
132	A	139	TYR	0	-0.075	-0.054	12.627	0.031	0.031	0.000	0.000	0.000	0.000
133	A	140	GLY	0	-0.042	0.007	17.409	0.016	0.016	0.000	0.000	0.000	0.000
134	A	141	SER	0	-0.023	-0.022	19.727	0.007	0.007	0.000	0.000	0.000	0.000
135	A	142	SER	0	0.063	0.024	19.239	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.009	-0.009	16.099	0.001	0.001	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.857	-0.938	19.583	-0.161	-0.161	0.000	0.000	0.000	0.000
138	A	145	GLU	-1	-0.915	-0.962	22.342	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	146	ASP	-1	-0.796	-0.855	21.731	-0.145	-0.145	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.014	-0.019	21.186	0.005	0.005	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.060	-0.024	24.435	0.015	0.015	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.048	-0.020	27.518	0.008	0.008	0.000	0.000	0.000	0.000
143	A	150	ASP	-1	-0.858	-0.902	26.227	-0.128	-0.128	0.000	0.000	0.000	0.000
144	A	151	THR	0	-0.082	-0.039	26.627	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	152	SER	0	0.021	-0.002	29.326	0.007	0.007	0.000	0.000	0.000	0.000
146	A	153	GLY	0	-0.007	-0.004	32.224	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	154	TYR	0	0.030	-0.012	32.995	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.011	0.006	27.526	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	156	GLU	-1	-0.816	-0.918	27.869	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	157	ARG	1	0.928	0.981	27.591	0.103	0.103	0.000	0.000	0.000	0.000
151	A	158	ILE	0	-0.015	-0.013	26.435	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.006	0.007	22.897	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	160	VAL	0	0.036	0.014	23.221	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.130	-0.051	24.073	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	162	LEU	0	-0.049	-0.041	21.427	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.024	-0.006	17.968	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	164	GLN	0	-0.023	-0.012	19.943	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	165	GLY	0	-0.012	-0.025	20.413	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.040	-0.050	21.048	0.019	0.019	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.932	0.985	17.816	0.356	0.356	0.000	0.000	0.000	0.000
161	A	168	ASP	-1	-0.831	-0.925	18.427	-0.356	-0.356	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.864	-0.912	20.446	-0.238	-0.238	0.000	0.000	0.000	0.000
163	A	170	VAL	0	-0.025	-0.003	22.249	0.018	0.018	0.000	0.000	0.000	0.000
164	A	171	SER	0	0.032	0.003	24.614	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	172	SER	0	-0.088	-0.033	24.548	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	173	PHE	0	0.016	0.012	26.683	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.017	-0.015	30.047	0.002	0.002	0.000	0.000	0.000	0.000
168	A	175	ASP	-1	-0.807	-0.891	32.613	-0.085	-0.085	0.000	0.000	0.000	0.000
169	A	176	PRO	0	-0.022	-0.031	35.668	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.014	0.006	38.129	0.002	0.002	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.020	0.000	34.435	0.001	0.001	0.000	0.000	0.000	0.000
172	A	179	ALA	0	-0.012	-0.016	35.220	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.003	-0.002	36.639	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	GLN	0	-0.055	-0.024	39.713	0.004	0.004	0.000	0.000	0.000	0.000
175	A	182	ASP	-1	-0.721	-0.833	34.811	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	183	ALA	0	0.019	0.013	37.933	0.000	0.000	0.000	0.000	0.000	0.000
177	A	184	GLN	0	0.022	0.016	39.176	0.002	0.002	0.000	0.000	0.000	0.000
178	A	185	ASP	-1	-0.856	-0.916	39.703	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	186	LEU	0	-0.056	-0.034	35.312	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	TYR	0	-0.065	-0.044	39.851	0.001	0.001	0.000	0.000	0.000	0.000
181	A	188	ALA	0	-0.004	0.000	42.977	0.003	0.003	0.000	0.000	0.000	0.000
182	A	189	ALA	0	-0.027	-0.019	41.587	0.003	0.003	0.000	0.000	0.000	0.000
183	A	190	GLY	0	0.012	0.026	43.576	0.001	0.001	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.941	-0.959	45.035	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.755	0.869	44.521	0.075	0.075	0.000	0.000	0.000	0.000
186	A	193	ILE	0	-0.012	-0.007	46.548	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	ARG	1	0.876	0.937	40.080	0.082	0.082	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.075	0.029	40.810	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.116	-0.056	41.056	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.765	-0.875	40.664	-0.077	-0.077	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.880	-0.945	36.171	-0.102	-0.102	0.000	0.000	0.000	0.000
192	A	199	MET	0	0.007	0.004	32.996	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	200	LYS	1	0.877	0.930	34.855	0.086	0.086	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.031	0.011	34.097	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	202	ILE	0	0.024	0.019	29.608	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.005	-0.007	30.121	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	204	ILE	0	-0.023	0.015	30.619	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.007	-0.015	28.793	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	207	THR	0	-0.024	-0.026	25.705	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.767	0.870	27.917	0.124	0.124	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.037	0.009	25.231	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	210	ALA	0	0.098	0.034	23.230	0.010	0.010	0.000	0.000	0.000	0.000
203	A	211	THR	0	0.012	-0.003	25.325	0.004	0.004	0.000	0.000	0.000	0.000
204	A	212	HIS	0	-0.050	-0.041	27.578	0.008	0.008	0.000	0.000	0.000	0.000
205	A	213	LEU	0	-0.003	-0.001	26.746	0.010	0.010	0.000	0.000	0.000	0.000
206	A	214	LEU	0	-0.014	0.002	26.652	0.008	0.008	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.862	0.931	30.495	0.105	0.105	0.000	0.000	0.000	0.000
208	A	216	VAL	0	0.003	0.003	33.289	0.007	0.007	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.006	-0.012	28.884	0.005	0.005	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.858	-0.907	34.633	-0.092	-0.092	0.000	0.000	0.000	0.000
211	A	219	GLU	-1	-0.812	-0.910	36.745	-0.080	-0.080	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.021	-0.027	37.668	0.006	0.006	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.925	-0.956	37.679	-0.094	-0.094	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.713	0.845	40.052	0.090	0.090	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.051	-0.019	41.896	0.004	0.004	0.000	0.000	0.000	0.000
216	A	224	ALA	0	0.020	0.015	42.618	0.003	0.003	0.000	0.000	0.000	0.000
217	A	225	ASN	0	-0.095	-0.041	43.930	0.003	0.003	0.000	0.000	0.000	0.000
218	A	226	LYS	1	0.882	0.959	41.195	0.083	0.083	0.000	0.000	0.000	0.000
219	A	227	SER	0	0.058	0.024	36.412	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	228	ILE	0	0.007	-0.014	32.609	0.002	0.002	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.819	-0.918	32.257	-0.131	-0.131	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.846	-0.902	34.927	-0.094	-0.094	0.000	0.000	0.000	0.000
223	A	231	SER	0	-0.042	-0.023	38.168	0.004	0.004	0.000	0.000	0.000	0.000
224	A	232	ILE	0	0.012	0.015	32.953	0.001	0.001	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.879	0.938	35.890	0.106	0.106	0.000	0.000	0.000	0.000
226	A	234	SER	0	-0.086	-0.038	37.972	0.006	0.006	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.839	-0.930	38.853	-0.082	-0.082	0.000	0.000	0.000	0.000
228	A	236	THR	0	-0.047	-0.009	35.145	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	HIS	0	0.030	0.009	36.848	0.002	0.002	0.000	0.000	0.000	0.000
230	A	238	GLY	0	0.021	0.010	34.774	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	239	SER	0	0.028	0.002	29.576	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	240	LEU	0	0.015	0.007	29.812	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.880	-0.941	31.116	-0.118	-0.118	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.893	-0.950	26.580	-0.181	-0.181	0.000	0.000	0.000	0.000
235	A	243	ALA	0	-0.009	-0.006	26.578	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	244	MET	0	-0.012	0.000	26.908	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	245	LEU	0	0.017	-0.004	28.857	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	246	THR	0	-0.063	-0.026	23.085	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.026	0.017	24.146	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	248	VAL	0	-0.008	0.016	25.315	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.865	0.916	25.482	0.159	0.159	0.000	0.000	0.000	0.000
242	A	250	CYS	0	-0.079	-0.047	21.027	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	251	THR	0	-0.060	-0.027	22.057	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	252	GLN	0	-0.088	-0.045	24.547	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	253	ASN	0	-0.023	-0.038	23.056	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	254	LEU	0	0.079	0.050	16.314	0.001	0.001	0.000	0.000	0.000	0.000
247	A	255	HIS	0	-0.037	-0.036	17.138	0.009	0.009	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.006	-0.008	20.325	0.014	0.014	0.000	0.000	0.000	0.000
249	A	257	TYR	0	0.047	0.023	20.081	0.006	0.006	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.038	0.014	15.789	0.006	0.006	0.000	0.000	0.000	0.000
251	A	259	ALA	0	0.008	0.008	20.305	0.010	0.010	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.831	-0.892	22.777	-0.154	-0.154	0.000	0.000	0.000	0.000
253	A	261	ARG	1	0.811	0.886	21.211	0.246	0.246	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.052	-0.021	18.600	0.011	0.011	0.000	0.000	0.000	0.000
255	A	263	TYR	0	0.022	0.010	22.597	0.021	0.021	0.000	0.000	0.000	0.000
256	A	264	TYR	0	0.011	-0.013	26.307	0.018	0.018	0.000	0.000	0.000	0.000
257	A	265	ALA	0	-0.053	-0.006	23.133	0.007	0.007	0.000	0.000	0.000	0.000
258	A	266	MET	0	-0.035	-0.015	23.930	0.008	0.008	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.899	0.978	27.422	0.114	0.114	0.000	0.000	0.000	0.000
260	A	268	GLY	0	-0.036	-0.012	30.584	0.001	0.001	0.000	0.000	0.000	0.000
261	A	269	ALA	0	0.011	-0.005	32.949	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	GLY	0	-0.009	0.002	31.434	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	271	THR	0	0.085	0.048	25.138	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	272	ARG	1	0.925	0.953	22.765	0.155	0.155	0.000	0.000	0.000	0.000
265	A	273	ASP	-1	-0.779	-0.874	21.625	-0.140	-0.140	0.000	0.000	0.000	0.000
266	A	274	GLY	0	-0.037	-0.024	19.167	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	275	THR	0	0.016	0.014	18.164	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	276	LEU	0	0.022	0.019	18.603	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.015	-0.015	14.636	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	278	ARG	1	0.854	0.910	13.697	0.292	0.292	0.000	0.000	0.000	0.000
271	A	279	ASN	0	-0.063	-0.044	13.347	-0.106	-0.106	0.000	0.000	0.000	0.000
272	A	280	ILE	0	0.001	0.004	14.360	-0.043	-0.043	0.000	0.000	0.000	0.000
273	A	281	VAL	0	-0.028	0.004	9.564	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	282	SER	0	0.083	0.027	9.195	-0.108	-0.108	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.838	0.896	9.595	0.460	0.460	0.000	0.000	0.000	0.000
276	A	284	SER	0	-0.094	-0.063	9.693	0.055	0.055	0.000	0.000	0.000	0.000
277	A	285	GLU	-1	-0.818	-0.890	5.540	-1.615	-1.652	-0.001	-0.012	0.051	0.000
278	A	286	ILE	0	-0.018	0.013	8.675	-0.074	-0.074	0.000	0.000	0.000	0.000
279	A	287	ASP	-1	-0.756	-0.862	10.746	-0.418	-0.418	0.000	0.000	0.000	0.000
280	A	288	LEU	0	0.063	0.044	13.816	0.085	0.085	0.000	0.000	0.000	0.000
281	A	289	ASN	0	0.003	-0.015	15.695	0.023	0.023	0.000	0.000	0.000	0.000
282	A	290	LEU	0	-0.007	0.002	17.396	0.042	0.042	0.000	0.000	0.000	0.000
283	A	291	ILE	0	0.034	0.027	16.170	0.040	0.040	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.839	0.916	18.939	0.206	0.206	0.000	0.000	0.000	0.000
285	A	293	CYS	0	-0.071	-0.031	21.761	0.028	0.028	0.000	0.000	0.000	0.000
286	A	294	HIS	0	0.002	-0.011	22.396	0.024	0.024	0.000	0.000	0.000	0.000
287	A	295	PHE	0	0.010	0.002	23.590	0.013	0.013	0.000	0.000	0.000	0.000
288	A	296	LYS	1	0.908	0.955	25.491	0.106	0.106	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.895	0.947	27.889	0.129	0.129	0.000	0.000	0.000	0.000
290	A	298	MET	0	-0.041	-0.007	27.159	0.003	0.003	0.000	0.000	0.000	0.000
291	A	299	TYR	0	0.031	0.018	26.540	0.002	0.002	0.000	0.000	0.000	0.000
292	A	300	GLY	0	-0.015	0.021	31.306	0.007	0.007	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.849	0.905	30.219	0.081	0.081	0.000	0.000	0.000	0.000
294	A	302	THR	0	0.004	-0.013	26.346	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.062	0.030	19.929	0.006	0.006	0.000	0.000	0.000	0.000
296	A	304	SER	0	0.005	-0.037	23.508	0.009	0.009	0.000	0.000	0.000	0.000
297	A	305	SER	0	-0.035	-0.011	24.636	0.011	0.011	0.000	0.000	0.000	0.000
298	A	306	MET	0	0.029	0.011	26.593	0.004	0.004	0.000	0.000	0.000	0.000
299	A	307	ILE	0	0.038	0.016	21.689	0.003	0.003	0.000	0.000	0.000	0.000
300	A	308	MET	0	-0.098	-0.049	25.318	0.009	0.009	0.000	0.000	0.000	0.000
301	A	309	GLU	-1	-0.895	-0.931	27.992	-0.061	-0.061	0.000	0.000	0.000	0.000
302	A	310	ASP	-1	-0.850	-0.907	27.428	-0.092	-0.092	0.000	0.000	0.000	0.000
303	A	311	THR	0	-0.089	-0.048	23.624	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	312	SER	0	-0.010	-0.034	26.554	0.006	0.006	0.000	0.000	0.000	0.000
305	A	313	GLY	0	0.020	0.004	25.600	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.827	-0.920	22.254	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	315	TYR	0	-0.037	-0.048	19.440	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.867	0.952	20.987	0.044	0.044	0.000	0.000	0.000	0.000
309	A	317	ASN	0	0.022	-0.006	22.322	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	318	ALA	0	0.030	0.034	17.281	0.004	0.004	0.000	0.000	0.000	0.000
311	A	319	LEU	0	0.039	0.012	17.238	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	320	LEU	0	-0.029	-0.004	18.577	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	321	SER	0	-0.014	-0.004	17.125	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	322	LEU	0	-0.005	-0.002	12.438	0.006	0.006	0.000	0.000	0.000	0.000
315	A	323	VAL	0	-0.019	-0.002	15.662	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	324	GLY	0	0.054	0.042	18.012	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	325	SER	0	-0.039	-0.041	19.359	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	326	ASP	-1	-0.776	-0.860	22.241	-0.153	-0.153	0.000	0.000	0.000	0.000
319	A	327	PRO	0	0.003	0.021	24.052	0.011	0.011	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:8:ILE)