FMO DATABASE

FMODB ID: LZ119

Calculation Name: 1OO8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OO8

Chain ID: A

ChEMBL ID:

UniProt ID: P01009

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6159949.335471
FMO2-HF: Nuclear repulsion	6016079.452964
FMO2-HF: Total energy	-143869.882508
FMO2-MP2: Total energy	-144295.946867

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:24:ASN)

Summations of interaction energy for fragment #1(A:24:ASN)

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.
-23.427	-7.441	3.271	-8.185	-11.073	0.022

Interaction energy analysis for fragmet #1(A:24:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.102 / q_NPA : 0.053

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	26	ILE	0	0.069	0.027	2.499	-13.474	-5.730	1.329	-4.397	-4.676	0.040
4	A	27	THR	0	-0.044	-0.028	2.653	-5.402	-3.249	0.914	-1.153	-1.914	-0.011
5	A	28	PRO	0	-0.010	-0.013	3.909	-0.129	0.077	0.004	-0.043	-0.167	0.000
6	A	29	ASN	0	0.017	0.008	7.015	0.414	0.414	0.000	0.000	0.000	0.000
7	A	30	LEU	0	0.032	0.018	5.573	-0.244	-0.244	0.000	0.000	0.000	0.000
8	A	31	ALA	0	-0.052	-0.026	8.059	-0.106	-0.106	0.000	0.000	0.000	0.000
9	A	32	GLU	-1	-0.916	-0.970	9.883	0.008	0.008	0.000	0.000	0.000	0.000
10	A	33	PHE	0	0.026	0.034	11.617	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	34	ALA	0	-0.033	-0.023	12.301	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	35	PHE	0	0.006	-0.014	13.044	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	36	SER	0	-0.015	0.008	15.940	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	37	LEU	0	0.009	-0.001	17.033	0.000	0.000	0.000	0.000	0.000	0.000
15	A	38	TYR	0	-0.070	-0.084	18.105	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	39	ARG	1	0.892	0.933	18.406	0.055	0.055	0.000	0.000	0.000	0.000
17	A	40	GLN	0	-0.001	0.023	21.798	0.001	0.001	0.000	0.000	0.000	0.000
18	A	41	LEU	0	-0.028	-0.023	21.490	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	42	ALA	0	-0.053	-0.023	24.021	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	43	HIS	0	-0.008	-0.005	25.479	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	44	GLN	0	-0.042	-0.010	27.252	0.010	0.010	0.000	0.000	0.000	0.000
22	A	45	SER	0	-0.005	-0.014	29.415	0.000	0.000	0.000	0.000	0.000	0.000
23	A	46	ASN	0	0.017	0.017	29.336	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	47	SER	0	0.015	0.007	31.035	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.003	0.008	28.649	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	49	ASN	0	0.042	0.031	27.130	0.000	0.000	0.000	0.000	0.000	0.000
27	A	50	ILE	0	-0.016	-0.011	21.684	0.005	0.005	0.000	0.000	0.000	0.000
28	A	51	LEU	0	-0.011	0.006	19.704	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	52	PHE	0	0.043	0.018	15.678	0.012	0.012	0.000	0.000	0.000	0.000
30	A	53	SER	0	-0.011	-0.020	13.312	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	54	PRO	0	-0.027	-0.013	11.356	0.024	0.024	0.000	0.000	0.000	0.000
32	A	55	VAL	0	0.037	0.020	7.644	0.072	0.072	0.000	0.000	0.000	0.000
33	A	56	SER	0	-0.036	-0.037	10.201	0.044	0.044	0.000	0.000	0.000	0.000
34	A	57	ILE	0	0.023	0.007	13.039	0.050	0.050	0.000	0.000	0.000	0.000
35	A	58	ALA	0	0.022	0.010	10.632	0.061	0.061	0.000	0.000	0.000	0.000
36	A	59	ALA	0	0.021	0.010	9.402	0.122	0.122	0.000	0.000	0.000	0.000
37	A	60	ALA	0	-0.003	0.005	10.998	0.056	0.056	0.000	0.000	0.000	0.000
38	A	61	PHE	0	0.003	-0.018	14.548	0.028	0.028	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.041	0.035	10.911	0.049	0.049	0.000	0.000	0.000	0.000
40	A	63	MET	0	0.007	0.037	12.827	0.044	0.044	0.000	0.000	0.000	0.000
41	A	64	LEU	0	-0.015	-0.010	14.192	0.024	0.024	0.000	0.000	0.000	0.000
42	A	65	SER	0	-0.082	-0.059	14.555	0.033	0.033	0.000	0.000	0.000	0.000
43	A	66	LEU	0	-0.006	-0.007	13.829	0.024	0.024	0.000	0.000	0.000	0.000
44	A	67	GLY	0	-0.029	-0.006	17.418	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	68	ALA	0	-0.010	-0.005	20.380	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	69	LYS	1	0.923	0.952	21.319	-0.148	-0.148	0.000	0.000	0.000	0.000
47	A	70	GLY	0	0.051	0.018	23.355	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	71	ASP	-1	-0.839	-0.911	22.651	0.226	0.226	0.000	0.000	0.000	0.000
49	A	72	THR	0	-0.027	0.001	23.076	0.001	0.001	0.000	0.000	0.000	0.000
50	A	73	HIS	1	0.794	0.894	16.791	-0.470	-0.470	0.000	0.000	0.000	0.000
51	A	74	ASP	-1	-0.866	-0.938	18.531	0.441	0.441	0.000	0.000	0.000	0.000
52	A	75	GLU	-1	-0.758	-0.878	18.836	0.192	0.192	0.000	0.000	0.000	0.000
53	A	76	ILE	0	-0.015	-0.012	16.195	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	77	LEU	0	-0.013	-0.008	12.678	0.019	0.019	0.000	0.000	0.000	0.000
55	A	78	GLU	-1	-0.917	-0.961	14.262	0.522	0.522	0.000	0.000	0.000	0.000
56	A	79	GLY	0	0.004	0.007	16.788	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	80	LEU	0	-0.109	-0.051	12.636	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	81	ASN	0	-0.032	-0.013	12.232	0.028	0.028	0.000	0.000	0.000	0.000
59	A	82	PHE	0	0.016	0.009	7.587	0.224	0.224	0.000	0.000	0.000	0.000
60	A	83	ASN	0	0.079	0.037	12.712	-0.105	-0.105	0.000	0.000	0.000	0.000
61	A	84	LEU	0	0.051	0.016	14.072	0.128	0.128	0.000	0.000	0.000	0.000
62	A	85	THR	0	-0.076	-0.027	15.675	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	86	GLU	-1	-0.957	-0.976	13.100	0.669	0.669	0.000	0.000	0.000	0.000
64	A	87	ILE	0	-0.084	-0.034	7.654	0.253	0.253	0.000	0.000	0.000	0.000
65	A	88	PRO	0	-0.001	-0.009	10.514	-0.084	-0.084	0.000	0.000	0.000	0.000
66	A	89	GLU	-1	-0.766	-0.894	10.505	1.009	1.009	0.000	0.000	0.000	0.000
67	A	90	ALA	0	-0.012	-0.011	10.642	0.127	0.127	0.000	0.000	0.000	0.000
68	A	91	GLN	0	-0.026	-0.024	7.100	0.617	0.617	0.000	0.000	0.000	0.000
69	A	92	ILE	0	0.023	0.018	6.236	1.143	1.143	0.000	0.000	0.000	0.000
70	A	93	HIS	0	0.015	0.020	6.559	0.076	0.076	0.000	0.000	0.000	0.000
71	A	94	GLU	-1	-0.941	-0.946	6.543	0.368	0.368	0.000	0.000	0.000	0.000
72	A	95	GLY	0	0.015	0.011	2.970	-0.756	0.021	0.080	-0.266	-0.591	0.000
73	A	96	PHE	0	-0.006	-0.033	3.037	-7.385	-5.906	0.060	-0.839	-0.701	-0.008
74	A	97	GLN	0	0.047	0.043	5.433	-0.444	-0.444	0.000	0.000	0.000	0.000
75	A	98	GLU	-1	-0.913	-0.967	3.445	-1.553	-1.209	0.002	-0.071	-0.275	0.000
76	A	99	LEU	0	-0.056	-0.030	3.137	-0.341	0.343	0.053	-0.186	-0.551	0.000
77	A	100	LEU	0	0.002	-0.020	4.575	1.118	1.169	-0.001	-0.010	-0.040	0.000
78	A	101	ARG	1	0.883	0.957	7.314	1.255	1.255	0.000	0.000	0.000	0.000
79	A	102	THR	0	-0.041	-0.036	6.525	0.659	0.659	0.000	0.000	0.000	0.000
80	A	103	LEU	0	-0.066	-0.031	7.770	0.348	0.348	0.000	0.000	0.000	0.000
81	A	104	ASN	0	-0.016	-0.002	10.264	0.275	0.275	0.000	0.000	0.000	0.000
82	A	105	GLN	0	-0.010	0.028	11.678	0.128	0.128	0.000	0.000	0.000	0.000
83	A	106	PRO	0	0.019	-0.005	14.258	0.026	0.026	0.000	0.000	0.000	0.000
84	A	107	ASP	-1	-0.931	-0.951	17.447	-0.297	-0.297	0.000	0.000	0.000	0.000
85	A	108	SER	0	-0.008	0.003	13.578	0.023	0.023	0.000	0.000	0.000	0.000
86	A	109	GLN	0	-0.024	-0.031	16.267	0.020	0.020	0.000	0.000	0.000	0.000
87	A	110	LEU	0	-0.002	-0.013	12.528	0.042	0.042	0.000	0.000	0.000	0.000
88	A	111	GLN	0	-0.027	-0.016	16.542	0.038	0.038	0.000	0.000	0.000	0.000
89	A	112	LEU	0	0.008	0.018	12.258	0.035	0.035	0.000	0.000	0.000	0.000
90	A	113	THR	0	0.007	-0.014	16.031	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	114	THR	0	-0.041	-0.029	13.304	0.030	0.030	0.000	0.000	0.000	0.000
92	A	115	GLY	0	0.060	0.033	16.720	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	116	ASN	0	-0.025	-0.022	14.480	0.049	0.049	0.000	0.000	0.000	0.000
94	A	117	GLY	0	0.047	0.013	18.510	0.004	0.004	0.000	0.000	0.000	0.000
95	A	118	LEU	0	-0.009	-0.003	19.336	0.020	0.020	0.000	0.000	0.000	0.000
96	A	119	PHE	0	0.011	0.016	22.856	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	120	LEU	0	0.013	-0.002	24.665	0.010	0.010	0.000	0.000	0.000	0.000
98	A	121	SER	0	0.004	-0.008	28.552	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	122	GLU	-1	-0.971	-0.993	32.158	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	123	GLY	0	-0.041	-0.007	34.316	0.004	0.004	0.000	0.000	0.000	0.000
101	A	124	LEU	0	0.009	-0.004	30.074	0.004	0.004	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.854	0.940	31.175	-0.070	-0.070	0.000	0.000	0.000	0.000
103	A	126	LEU	0	0.014	-0.003	26.445	0.009	0.009	0.000	0.000	0.000	0.000
104	A	127	VAL	0	0.009	0.004	24.749	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	128	ASP	-1	-0.856	-0.940	24.657	0.027	0.027	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.888	0.944	19.482	-0.145	-0.145	0.000	0.000	0.000	0.000
107	A	130	PHE	0	0.036	0.021	18.744	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	131	LEU	0	-0.009	-0.018	19.750	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	132	GLU	-1	-0.946	-0.954	19.489	0.015	0.015	0.000	0.000	0.000	0.000
110	A	133	ASP	-1	-0.844	-0.936	15.785	0.110	0.110	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.028	-0.021	15.246	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	135	LYS	1	0.824	0.920	16.351	0.153	0.153	0.000	0.000	0.000	0.000
113	A	136	LYS	1	0.910	0.938	14.509	-0.150	-0.150	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.029	-0.001	10.831	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	138	TYR	0	0.003	-0.034	10.244	-0.213	-0.213	0.000	0.000	0.000	0.000
116	A	139	HIS	0	-0.044	-0.003	10.174	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	140	SER	0	0.003	-0.003	14.686	0.003	0.003	0.000	0.000	0.000	0.000
118	A	141	GLU	-1	-0.901	-0.937	17.212	-0.186	-0.186	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.004	0.004	20.998	0.007	0.007	0.000	0.000	0.000	0.000
120	A	143	PHE	0	-0.024	-0.020	23.401	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	144	THR	0	0.006	0.013	27.024	0.007	0.007	0.000	0.000	0.000	0.000
122	A	145	VAL	0	0.016	0.004	30.215	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	146	ASN	0	0.061	0.023	32.943	0.007	0.007	0.000	0.000	0.000	0.000
124	A	147	PHE	0	0.031	0.007	29.672	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	148	GLY	0	0.005	0.013	35.771	0.002	0.002	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.897	-0.940	39.051	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	150	THR	0	0.067	0.014	37.010	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.917	-0.968	37.073	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.806	-0.858	38.049	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.007	-0.005	33.563	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	154	LYS	1	0.801	0.890	32.805	0.041	0.041	0.000	0.000	0.000	0.000
132	A	155	LYS	1	0.819	0.886	32.837	0.047	0.047	0.000	0.000	0.000	0.000
133	A	156	GLN	0	-0.011	0.003	32.161	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	157	ILE	0	-0.002	0.001	27.185	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	158	ASN	0	0.008	0.004	28.064	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	159	ASP	-1	-0.879	-0.941	29.690	-0.098	-0.098	0.000	0.000	0.000	0.000
137	A	160	TYR	0	-0.066	-0.042	21.518	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	161	VAL	0	0.015	0.006	23.854	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.893	-0.928	25.572	-0.129	-0.129	0.000	0.000	0.000	0.000
140	A	163	LYS	1	0.830	0.932	27.998	0.101	0.101	0.000	0.000	0.000	0.000
141	A	164	GLY	0	0.037	0.028	24.098	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	165	THR	0	-0.081	-0.038	22.400	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	166	GLN	0	-0.040	-0.022	22.445	0.006	0.006	0.000	0.000	0.000	0.000
144	A	167	GLY	0	0.044	0.019	27.170	0.008	0.008	0.000	0.000	0.000	0.000
145	A	168	LYS	1	0.784	0.897	25.349	0.206	0.206	0.000	0.000	0.000	0.000
146	A	169	ILE	0	-0.045	-0.022	22.692	0.004	0.004	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.046	0.019	27.269	0.001	0.001	0.000	0.000	0.000	0.000
148	A	171	ASP	-1	-0.952	-0.971	30.539	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	172	LEU	0	-0.041	-0.014	24.869	0.001	0.001	0.000	0.000	0.000	0.000
150	A	173	VAL	0	-0.034	-0.026	28.538	0.007	0.007	0.000	0.000	0.000	0.000
151	A	174	LYS	1	1.010	1.004	30.666	0.054	0.054	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.980	-1.004	33.459	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	176	LEU	0	0.000	-0.009	31.029	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	177	ASP	-1	-0.866	-0.921	32.806	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	178	ARG	1	0.826	0.889	35.701	0.008	0.008	0.000	0.000	0.000	0.000
156	A	179	ASP	-1	-0.951	-0.969	35.575	0.014	0.014	0.000	0.000	0.000	0.000
157	A	180	THR	0	0.005	0.014	30.878	0.004	0.004	0.000	0.000	0.000	0.000
158	A	181	VAL	0	0.016	0.003	30.212	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	182	PHE	0	0.012	0.005	22.278	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	183	ALA	0	0.012	0.008	26.511	0.004	0.004	0.000	0.000	0.000	0.000
161	A	184	LEU	0	0.007	0.013	18.578	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	185	VAL	0	0.001	-0.005	22.553	0.001	0.001	0.000	0.000	0.000	0.000
163	A	186	ASN	0	0.050	0.050	15.919	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	187	TYR	0	0.041	0.023	19.089	0.009	0.009	0.000	0.000	0.000	0.000
165	A	188	ILE	0	0.008	0.015	14.312	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	189	PHE	0	0.033	0.010	18.311	0.043	0.043	0.000	0.000	0.000	0.000
167	A	190	PHE	0	-0.008	-0.011	17.069	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	191	LYS	1	0.959	0.986	19.442	0.233	0.233	0.000	0.000	0.000	0.000
169	A	192	GLY	0	0.014	0.022	19.892	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	193	LYS	1	0.857	0.993	20.518	0.332	0.332	0.000	0.000	0.000	0.000
171	A	194	TRP	0	-0.047	-0.020	20.406	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	195	GLU	-1	-0.914	-0.964	19.661	-0.230	-0.230	0.000	0.000	0.000	0.000
173	A	196	ARG	1	0.806	0.880	22.881	0.181	0.181	0.000	0.000	0.000	0.000
174	A	197	PRO	0	0.014	0.024	26.014	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	198	PHE	0	-0.039	-0.007	26.449	0.010	0.010	0.000	0.000	0.000	0.000
176	A	199	GLU	-1	-0.879	-0.952	30.720	-0.112	-0.112	0.000	0.000	0.000	0.000
177	A	200	VAL	0	-0.013	-0.013	33.769	0.004	0.004	0.000	0.000	0.000	0.000
178	A	201	LYS	1	0.863	0.934	35.504	0.097	0.097	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.886	-0.934	36.088	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	203	THR	0	-0.068	-0.077	34.015	0.000	0.000	0.000	0.000	0.000	0.000
181	A	204	GLU	-1	-0.876	-0.914	36.543	-0.077	-0.077	0.000	0.000	0.000	0.000
182	A	205	GLU	-1	-0.945	-0.977	37.909	-0.089	-0.089	0.000	0.000	0.000	0.000
183	A	206	GLU	-1	-0.835	-0.903	37.173	-0.090	-0.090	0.000	0.000	0.000	0.000
184	A	207	ASP	-1	-0.894	-0.946	38.461	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	208	PHE	0	-0.041	-0.029	30.767	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	209	HIS	0	-0.002	-0.021	35.951	0.005	0.005	0.000	0.000	0.000	0.000
187	A	210	VAL	0	-0.019	-0.008	34.926	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.835	-0.911	35.536	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	212	GLN	0	-0.059	-0.048	37.675	0.001	0.001	0.000	0.000	0.000	0.000
190	A	213	VAL	0	-0.052	-0.017	39.889	0.001	0.001	0.000	0.000	0.000	0.000
191	A	214	THR	0	0.004	0.011	40.468	0.002	0.002	0.000	0.000	0.000	0.000
192	A	215	THR	0	-0.049	-0.035	39.607	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	216	VAL	0	-0.008	0.011	36.838	0.002	0.002	0.000	0.000	0.000	0.000
194	A	217	LYS	1	0.908	0.956	38.965	0.067	0.067	0.000	0.000	0.000	0.000
195	A	218	VAL	0	0.011	-0.004	34.170	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	219	PRO	0	0.006	0.017	33.962	0.001	0.001	0.000	0.000	0.000	0.000
197	A	220	MET	0	-0.020	-0.005	33.226	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	221	MET	0	-0.006	0.017	27.409	0.003	0.003	0.000	0.000	0.000	0.000
199	A	222	LYS	1	0.821	0.887	32.439	0.091	0.091	0.000	0.000	0.000	0.000
200	A	223	ARG	1	0.943	0.971	27.395	0.143	0.143	0.000	0.000	0.000	0.000
201	A	224	LEU	0	-0.033	0.005	32.140	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	225	GLY	0	-0.003	-0.019	30.605	0.000	0.000	0.000	0.000	0.000	0.000
203	A	226	MET	0	-0.037	-0.002	27.916	0.005	0.005	0.000	0.000	0.000	0.000
204	A	227	PHE	0	0.018	0.002	25.049	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	228	ASN	0	0.032	0.044	18.520	0.023	0.023	0.000	0.000	0.000	0.000
206	A	229	ILE	0	0.017	0.002	22.055	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	230	GLN	0	-0.016	-0.020	21.371	0.001	0.001	0.000	0.000	0.000	0.000
208	A	231	HIS	1	0.841	0.897	24.945	0.088	0.088	0.000	0.000	0.000	0.000
209	A	232	SER	0	-0.009	-0.005	22.760	0.009	0.009	0.000	0.000	0.000	0.000
210	A	233	LYS	1	0.977	0.964	25.327	0.069	0.069	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.978	0.998	20.317	0.117	0.117	0.000	0.000	0.000	0.000
212	A	235	LEU	0	0.067	0.036	20.039	0.006	0.006	0.000	0.000	0.000	0.000
213	A	236	SER	0	-0.059	-0.001	24.649	0.006	0.006	0.000	0.000	0.000	0.000
214	A	237	SER	0	0.053	0.016	24.465	0.000	0.000	0.000	0.000	0.000	0.000
215	A	238	TRP	0	-0.032	-0.002	25.732	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	239	VAL	0	-0.005	0.001	19.494	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	240	LEU	0	-0.001	0.000	22.026	0.008	0.008	0.000	0.000	0.000	0.000
218	A	241	LEU	0	0.014	0.015	15.781	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	242	MET	0	-0.069	-0.031	19.080	0.024	0.024	0.000	0.000	0.000	0.000
220	A	243	LYS	1	0.975	0.987	15.975	0.214	0.214	0.000	0.000	0.000	0.000
221	A	244	TYR	0	0.024	0.015	16.644	0.022	0.022	0.000	0.000	0.000	0.000
222	A	245	LEU	0	0.006	-0.005	17.464	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	246	GLY	0	-0.007	-0.010	15.891	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	247	ASN	0	-0.021	0.004	12.045	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	248	ALA	0	0.060	0.043	11.775	-0.069	-0.069	0.000	0.000	0.000	0.000
226	A	249	THR	0	-0.020	-0.035	13.138	0.076	0.076	0.000	0.000	0.000	0.000
227	A	250	ALA	0	-0.012	0.022	14.659	-0.040	-0.040	0.000	0.000	0.000	0.000
228	A	251	ILE	0	0.005	-0.008	13.458	0.027	0.027	0.000	0.000	0.000	0.000
229	A	252	PHE	0	0.001	0.003	17.921	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	253	PHE	0	0.014	-0.012	17.443	0.011	0.011	0.000	0.000	0.000	0.000
231	A	254	LEU	0	-0.011	0.003	22.963	0.006	0.006	0.000	0.000	0.000	0.000
232	A	255	PRO	0	-0.004	0.003	26.235	0.003	0.003	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.795	-0.889	28.094	-0.083	-0.083	0.000	0.000	0.000	0.000
234	A	257	GLU	-1	-0.813	-0.903	31.409	-0.073	-0.073	0.000	0.000	0.000	0.000
235	A	258	GLY	0	-0.004	0.004	33.990	0.004	0.004	0.000	0.000	0.000	0.000
236	A	259	LYS	1	0.869	0.939	29.269	0.064	0.064	0.000	0.000	0.000	0.000
237	A	260	LEU	0	0.034	0.027	26.494	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	261	GLN	0	0.083	0.027	26.678	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	262	HIS	0	-0.048	-0.021	26.430	0.004	0.004	0.000	0.000	0.000	0.000
240	A	263	LEU	0	0.010	0.000	21.986	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.819	-0.890	22.325	-0.099	-0.099	0.000	0.000	0.000	0.000
242	A	265	ASN	0	-0.024	-0.020	21.798	0.002	0.002	0.000	0.000	0.000	0.000
243	A	266	GLU	-1	-0.933	-0.960	22.084	-0.053	-0.053	0.000	0.000	0.000	0.000
244	A	267	LEU	0	-0.085	-0.025	17.563	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	268	THR	0	0.062	0.029	15.512	0.004	0.004	0.000	0.000	0.000	0.000
246	A	269	HIS	0	0.115	0.035	6.600	0.154	0.154	0.000	0.000	0.000	0.000
247	A	270	ASP	-1	-0.871	-0.913	11.307	-0.318	-0.318	0.000	0.000	0.000	0.000
248	A	271	ILE	0	-0.032	-0.020	12.894	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	272	ILE	0	0.024	-0.005	11.536	0.004	0.004	0.000	0.000	0.000	0.000
250	A	273	THR	0	-0.004	0.003	9.388	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	274	LYS	1	0.857	0.919	11.285	0.246	0.246	0.000	0.000	0.000	0.000
252	A	275	PHE	0	-0.061	-0.040	14.578	0.028	0.028	0.000	0.000	0.000	0.000
253	A	276	LEU	0	-0.034	-0.023	9.953	0.010	0.010	0.000	0.000	0.000	0.000
254	A	277	GLU	-1	-0.952	-0.959	11.876	-0.342	-0.342	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.020	0.009	14.226	0.031	0.031	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.869	-0.942	16.135	-0.227	-0.227	0.000	0.000	0.000	0.000
257	A	280	ASP	-1	-1.018	-0.990	19.474	-0.123	-0.123	0.000	0.000	0.000	0.000
258	A	281	ARG	1	0.865	0.917	21.486	0.167	0.167	0.000	0.000	0.000	0.000
259	A	282	ARG	1	0.908	0.954	25.232	0.125	0.125	0.000	0.000	0.000	0.000
260	A	283	SER	0	0.039	0.003	28.488	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	284	ALA	0	-0.007	-0.015	29.647	0.001	0.001	0.000	0.000	0.000	0.000
262	A	285	SER	0	-0.001	0.012	31.786	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	286	LEU	0	0.026	0.012	27.040	0.003	0.003	0.000	0.000	0.000	0.000
264	A	287	HIS	1	0.773	0.871	31.094	0.099	0.099	0.000	0.000	0.000	0.000
265	A	288	LEU	0	0.029	0.001	25.110	0.000	0.000	0.000	0.000	0.000	0.000
266	A	289	PRO	0	0.052	0.026	28.688	0.002	0.002	0.000	0.000	0.000	0.000
267	A	290	LYS	1	0.851	0.939	28.659	0.116	0.116	0.000	0.000	0.000	0.000
268	A	291	LEU	0	-0.031	-0.025	26.524	0.010	0.010	0.000	0.000	0.000	0.000
269	A	292	SER	0	0.023	0.000	26.715	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	293	ILE	0	0.009	0.021	23.426	0.014	0.014	0.000	0.000	0.000	0.000
271	A	294	THR	0	-0.030	-0.032	24.464	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	295	GLY	0	0.025	0.024	23.451	0.013	0.013	0.000	0.000	0.000	0.000
273	A	296	THR	0	-0.054	-0.033	23.497	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	297	TYR	0	0.019	0.002	22.264	0.005	0.005	0.000	0.000	0.000	0.000
275	A	298	ASP	-1	-0.836	-0.911	24.649	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	299	LEU	0	0.033	-0.011	19.551	0.007	0.007	0.000	0.000	0.000	0.000
277	A	300	LYS	1	0.984	1.019	23.245	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	301	SER	0	-0.076	-0.041	25.722	0.015	0.015	0.000	0.000	0.000	0.000
279	A	302	VAL	0	0.056	0.023	21.818	0.006	0.006	0.000	0.000	0.000	0.000
280	A	303	LEU	0	0.006	-0.006	18.611	0.006	0.006	0.000	0.000	0.000	0.000
281	A	304	GLY	0	0.035	0.032	22.294	0.024	0.024	0.000	0.000	0.000	0.000
282	A	305	GLN	0	-0.129	-0.076	25.071	0.003	0.003	0.000	0.000	0.000	0.000
283	A	306	LEU	0	-0.056	-0.026	18.215	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	307	GLY	0	-0.005	0.005	21.261	0.029	0.029	0.000	0.000	0.000	0.000
285	A	308	ILE	0	-0.028	0.018	18.391	0.013	0.013	0.000	0.000	0.000	0.000
286	A	309	THR	0	-0.050	-0.045	22.822	-0.030	-0.030	0.000	0.000	0.000	0.000
287	A	310	LYS	1	0.951	0.984	25.473	-0.176	-0.176	0.000	0.000	0.000	0.000
288	A	311	VAL	0	0.055	0.032	22.132	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	312	PHE	0	-0.048	-0.031	22.786	-0.015	-0.015	0.000	0.000	0.000	0.000
290	A	313	SER	0	-0.094	-0.063	27.445	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	314	ASN	0	0.015	-0.029	30.191	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	315	GLY	0	-0.018	0.002	31.715	0.000	0.000	0.000	0.000	0.000	0.000
293	A	316	ALA	0	-0.031	0.008	26.706	0.013	0.013	0.000	0.000	0.000	0.000
294	A	317	ASP	-1	-0.894	-0.953	25.988	0.153	0.153	0.000	0.000	0.000	0.000
295	A	318	LEU	0	0.013	-0.007	23.394	0.019	0.019	0.000	0.000	0.000	0.000
296	A	319	SER	0	-0.001	-0.002	25.690	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	320	GLY	0	-0.045	-0.014	22.945	0.003	0.003	0.000	0.000	0.000	0.000
298	A	321	VAL	0	-0.003	0.012	22.625	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	322	THR	0	-0.023	0.000	24.708	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	323	GLU	-1	-0.904	-0.960	28.495	0.099	0.099	0.000	0.000	0.000	0.000
301	A	324	GLU	-1	-0.953	-0.969	30.238	0.074	0.074	0.000	0.000	0.000	0.000
302	A	325	ALA	0	-0.045	-0.013	33.244	0.000	0.000	0.000	0.000	0.000	0.000
303	A	326	PRO	0	0.005	-0.010	31.982	0.005	0.005	0.000	0.000	0.000	0.000
304	A	327	LEU	0	0.008	0.012	26.818	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	328	LYS	1	0.963	0.980	27.716	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	329	LEU	0	-0.017	-0.006	22.289	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	330	SER	0	-0.046	-0.029	26.432	0.002	0.002	0.000	0.000	0.000	0.000
308	A	331	LYS	1	0.981	0.990	27.286	0.037	0.037	0.000	0.000	0.000	0.000
309	A	332	ALA	0	0.024	0.023	22.192	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	333	VAL	0	-0.035	-0.012	23.566	0.004	0.004	0.000	0.000	0.000	0.000
311	A	334	HIS	0	0.053	0.031	17.187	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	335	LYS	1	0.923	0.967	21.103	0.154	0.154	0.000	0.000	0.000	0.000
313	A	336	ALA	0	0.002	0.006	19.281	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	337	VAL	0	-0.004	-0.010	20.859	0.029	0.029	0.000	0.000	0.000	0.000
315	A	338	LEU	0	0.000	0.012	19.116	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	339	THR	0	-0.060	-0.032	22.132	0.026	0.026	0.000	0.000	0.000	0.000
317	A	340	ILE	0	-0.012	-0.006	22.578	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	341	ASP	-1	-0.850	-0.957	25.256	-0.171	-0.171	0.000	0.000	0.000	0.000
319	A	342	GLU	-1	-0.726	-0.848	27.081	-0.147	-0.147	0.000	0.000	0.000	0.000
320	A	343	LYS	1	0.956	1.020	27.884	0.144	0.144	0.000	0.000	0.000	0.000
321	A	344	GLY	0	0.047	-0.004	25.437	-0.012	-0.012	0.000	0.000	0.000	0.000
322	A	345	THR	0	-0.027	-0.072	25.036	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	346	GLU	-1	-0.880	-0.946	25.545	-0.216	-0.216	0.000	0.000	0.000	0.000
324	A	347	ALA	0	-0.027	-0.017	28.550	0.014	0.014	0.000	0.000	0.000	0.000
325	A	348	ALA	0	0.021	0.002	29.246	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	349	GLY	0	0.008	-0.011	30.421	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	350	ALA	0	-0.032	-0.010	27.802	0.006	0.006	0.000	0.000	0.000	0.000
328	A	351	MET	0	0.018	0.028	29.615	0.010	0.010	0.000	0.000	0.000	0.000
329	A	352	PHE	0	-0.019	-0.016	24.134	0.006	0.006	0.000	0.000	0.000	0.000
330	A	353	LEU	0	0.047	0.010	29.884	0.004	0.004	0.000	0.000	0.000	0.000
331	A	354	GLU	-1	-0.853	-0.906	27.624	-0.140	-0.140	0.000	0.000	0.000	0.000
332	A	355	ALA	0	0.011	0.011	31.516	0.005	0.005	0.000	0.000	0.000	0.000
333	A	356	ILE	0	-0.002	0.001	32.732	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	357	PRO	0	-0.011	-0.010	33.304	0.005	0.005	0.000	0.000	0.000	0.000
335	A	358	ARG	1	1.007	0.984	36.355	0.058	0.058	0.000	0.000	0.000	0.000
336	A	359	SER	0	-0.018	0.003	36.643	0.001	0.001	0.000	0.000	0.000	0.000
337	A	360	ILE	0	0.015	0.005	38.452	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	361	PRO	0	-0.046	0.000	34.685	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	362	PRO	0	-0.010	0.001	32.170	0.003	0.003	0.000	0.000	0.000	0.000
340	A	363	GLU	-1	-0.853	-0.941	33.657	-0.087	-0.087	0.000	0.000	0.000	0.000
341	A	364	VAL	0	-0.056	-0.019	28.839	0.002	0.002	0.000	0.000	0.000	0.000
342	A	365	LYS	1	0.952	0.965	31.514	0.077	0.077	0.000	0.000	0.000	0.000
343	A	366	PHE	0	-0.009	-0.002	25.072	0.002	0.002	0.000	0.000	0.000	0.000
344	A	367	ASN	0	-0.001	-0.005	30.335	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	368	LYS	1	0.905	0.947	31.486	0.092	0.092	0.000	0.000	0.000	0.000
346	A	369	PRO	0	-0.001	0.004	29.728	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	370	PHE	0	-0.036	-0.013	24.416	0.001	0.001	0.000	0.000	0.000	0.000
348	A	371	VAL	0	0.022	0.016	20.280	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	372	PHE	0	-0.034	-0.016	19.047	0.000	0.000	0.000	0.000	0.000	0.000
350	A	373	LEU	0	0.030	0.004	13.818	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	374	ILE	0	-0.007	0.014	13.677	0.018	0.018	0.000	0.000	0.000	0.000
352	A	375	ILE	0	-0.015	-0.007	9.034	-0.063	-0.063	0.000	0.000	0.000	0.000
353	A	376	GLU	-1	-0.730	-0.838	6.351	-1.495	-1.495	0.000	0.000	0.000	0.000
354	A	377	GLN	0	-0.032	-0.037	7.763	0.051	0.051	0.000	0.000	0.000	0.000
355	A	378	ASN	0	-0.069	-0.036	6.639	0.348	0.348	0.000	0.000	0.000	0.000
356	A	379	THR	0	-0.002	-0.016	2.389	-0.920	0.771	0.773	-0.881	-1.583	0.003
357	A	380	LYS	1	0.897	0.956	3.328	-1.245	-0.388	0.057	-0.339	-0.575	-0.002
358	A	381	ALA	0	0.035	0.029	4.880	0.050	0.050	0.000	0.000	0.000	0.000
359	A	382	PRO	0	0.004	-0.008	6.526	0.142	0.142	0.000	0.000	0.000	0.000
360	A	383	LEU	0	0.042	0.015	9.052	0.020	0.020	0.000	0.000	0.000	0.000
361	A	384	PHE	0	0.014	0.002	11.638	0.081	0.081	0.000	0.000	0.000	0.000
362	A	385	MET	0	-0.012	0.008	15.052	-0.016	-0.016	0.000	0.000	0.000	0.000
363	A	386	GLY	0	0.014	0.001	17.037	0.014	0.014	0.000	0.000	0.000	0.000
364	A	387	ARG	1	0.787	0.885	20.791	0.096	0.096	0.000	0.000	0.000	0.000
365	A	388	VAL	0	-0.012	0.010	24.136	0.003	0.003	0.000	0.000	0.000	0.000
366	A	389	VAL	0	0.002	-0.003	27.309	0.004	0.004	0.000	0.000	0.000	0.000
367	A	390	ASN	0	0.097	0.038	30.518	0.002	0.002	0.000	0.000	0.000	0.000
368	A	391	PRO	0	-0.007	-0.007	31.105	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	392	THR	0	-0.047	-0.018	32.148	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	393	GLN	0	-0.041	-0.003	31.599	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASN)