FMO DATABASE

FMODB ID: 94332

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	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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6160389.423167
FMO2-HF: Nuclear repulsion	6016517.283941
FMO2-HF: Total energy	-143872.139226
FMO2-MP2: Total energy	-144298.146853

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.
-39.76	-23.596	6.32	-9.869	-12.616	0.023

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 : 0.098 / q_NPA : 0.047

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	0.057	0.033	2.238	-14.601	-7.641	3.675	-5.171	-5.463	0.052
4	A	27	THR	0	-0.040	-0.022	2.549	-5.752	-3.517	1.090	-1.296	-2.030	-0.013
5	A	28	PRO	0	0.008	-0.002	4.185	-0.863	-0.717	0.001	-0.044	-0.103	0.000
6	A	29	ASN	0	0.019	0.007	7.396	0.212	0.212	0.000	0.000	0.000	0.000
7	A	30	LEU	0	0.021	0.012	5.304	-0.600	-0.600	0.000	0.000	0.000	0.000
8	A	31	ALA	0	-0.049	-0.024	8.291	-0.440	-0.440	0.000	0.000	0.000	0.000
9	A	32	GLU	-1	-0.900	-0.966	10.086	0.460	0.460	0.000	0.000	0.000	0.000
10	A	33	PHE	0	-0.007	0.021	11.834	-0.160	-0.160	0.000	0.000	0.000	0.000
11	A	34	ALA	0	-0.005	-0.008	12.357	-0.179	-0.179	0.000	0.000	0.000	0.000
12	A	35	PHE	0	0.008	-0.014	13.302	-0.133	-0.133	0.000	0.000	0.000	0.000
13	A	36	SER	0	-0.017	0.006	16.149	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	37	LEU	0	0.017	0.004	16.813	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	38	TYR	0	-0.043	-0.067	18.239	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	39	ARG	1	0.845	0.896	18.534	-0.432	-0.432	0.000	0.000	0.000	0.000
17	A	40	GLN	0	-0.033	-0.001	21.958	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	41	LEU	0	-0.010	-0.009	21.435	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	42	ALA	0	-0.063	-0.031	24.138	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	43	HIS	0	-0.001	-0.004	25.604	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	44	GLN	0	-0.024	-0.002	26.996	0.000	0.000	0.000	0.000	0.000	0.000
22	A	45	SER	0	-0.005	-0.011	29.519	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	46	ASN	0	0.017	0.019	29.428	0.011	0.011	0.000	0.000	0.000	0.000
24	A	47	SER	0	0.024	0.012	31.118	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.012	0.002	28.881	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	49	ASN	0	0.028	0.005	27.180	0.006	0.006	0.000	0.000	0.000	0.000
27	A	50	ILE	0	-0.009	-0.006	21.655	0.008	0.008	0.000	0.000	0.000	0.000
28	A	51	LEU	0	-0.009	0.007	19.868	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	52	PHE	0	0.033	0.016	15.813	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	53	SER	0	-0.019	-0.026	14.025	0.019	0.019	0.000	0.000	0.000	0.000
31	A	54	PRO	0	-0.016	-0.010	11.248	0.026	0.026	0.000	0.000	0.000	0.000
32	A	55	VAL	0	0.043	0.022	8.072	0.128	0.128	0.000	0.000	0.000	0.000
33	A	56	SER	0	-0.020	-0.024	10.764	0.034	0.034	0.000	0.000	0.000	0.000
34	A	57	ILE	0	0.004	-0.004	14.079	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	58	ALA	0	0.025	0.012	10.677	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	59	ALA	0	0.025	0.011	10.346	0.062	0.062	0.000	0.000	0.000	0.000
37	A	60	ALA	0	-0.029	-0.005	11.637	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	61	PHE	0	0.011	-0.014	14.860	-0.103	-0.103	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.043	0.035	10.966	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	63	MET	0	-0.006	0.026	12.949	-0.115	-0.115	0.000	0.000	0.000	0.000
41	A	64	LEU	0	-0.018	-0.008	14.769	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	65	SER	0	-0.066	-0.048	14.636	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.002	-0.001	13.978	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	67	GLY	0	-0.031	-0.011	17.658	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	68	ALA	0	-0.015	-0.010	20.420	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	69	LYS	1	0.897	0.930	21.195	-0.227	-0.227	0.000	0.000	0.000	0.000
47	A	70	GLY	0	0.053	0.020	23.124	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	71	ASP	-1	-0.767	-0.882	22.375	0.383	0.383	0.000	0.000	0.000	0.000
49	A	72	THR	0	-0.030	0.005	22.765	0.028	0.028	0.000	0.000	0.000	0.000
50	A	73	HIS	1	0.771	0.857	16.709	-0.648	-0.648	0.000	0.000	0.000	0.000
51	A	74	ASP	-1	-0.864	-0.920	18.187	0.695	0.695	0.000	0.000	0.000	0.000
52	A	75	GLU	-1	-0.782	-0.883	18.482	0.518	0.518	0.000	0.000	0.000	0.000
53	A	76	ILE	0	-0.014	-0.011	15.879	0.038	0.038	0.000	0.000	0.000	0.000
54	A	77	LEU	0	-0.001	-0.003	12.177	0.119	0.119	0.000	0.000	0.000	0.000
55	A	78	GLU	-1	-0.832	-0.921	13.845	1.022	1.022	0.000	0.000	0.000	0.000
56	A	79	GLY	0	-0.003	0.011	16.385	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	80	LEU	0	-0.103	-0.050	12.146	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	81	ASN	0	-0.040	-0.022	11.993	0.253	0.253	0.000	0.000	0.000	0.000
59	A	82	PHE	0	0.027	0.010	7.073	0.468	0.468	0.000	0.000	0.000	0.000
60	A	83	ASN	0	0.038	0.025	12.372	-0.233	-0.233	0.000	0.000	0.000	0.000
61	A	84	LEU	0	0.021	0.000	13.751	0.078	0.078	0.000	0.000	0.000	0.000
62	A	85	THR	0	-0.073	-0.028	15.528	-0.081	-0.081	0.000	0.000	0.000	0.000
63	A	86	GLU	-1	-0.967	-0.979	13.046	0.898	0.898	0.000	0.000	0.000	0.000
64	A	87	ILE	0	-0.068	-0.030	7.417	0.156	0.156	0.000	0.000	0.000	0.000
65	A	88	PRO	0	-0.010	-0.013	10.958	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	89	GLU	-1	-0.734	-0.864	10.557	1.144	1.144	0.000	0.000	0.000	0.000
67	A	90	ALA	0	-0.020	-0.013	10.590	0.208	0.208	0.000	0.000	0.000	0.000
68	A	91	GLN	0	0.024	0.007	7.221	0.157	0.157	0.000	0.000	0.000	0.000
69	A	92	ILE	0	0.020	0.019	6.296	0.925	0.925	0.000	0.000	0.000	0.000
70	A	93	HIS	0	0.029	0.024	6.522	0.617	0.617	0.000	0.000	0.000	0.000
71	A	94	GLU	-1	-0.952	-0.956	5.771	-0.929	-0.929	0.000	0.000	0.000	0.000
72	A	95	GLY	0	0.004	0.005	2.589	-2.104	-1.125	0.185	-0.462	-0.702	0.000
73	A	96	PHE	0	0.003	-0.027	3.434	-2.731	-2.229	0.005	-0.142	-0.365	-0.001
74	A	97	GLN	0	0.014	0.030	6.099	-0.599	-0.599	0.000	0.000	0.000	0.000
75	A	98	GLU	-1	-0.910	-0.962	2.746	-15.679	-13.038	0.445	-1.498	-1.587	-0.016
76	A	99	LEU	0	-0.047	-0.029	4.318	0.134	0.413	0.000	-0.041	-0.239	0.000
77	A	100	LEU	0	-0.001	-0.014	5.530	0.333	0.333	0.000	0.000	0.000	0.000
78	A	101	ARG	1	0.884	0.961	7.848	1.113	1.113	0.000	0.000	0.000	0.000
79	A	102	THR	0	-0.044	-0.036	6.545	0.386	0.386	0.000	0.000	0.000	0.000
80	A	103	LEU	0	-0.059	-0.031	9.066	0.256	0.256	0.000	0.000	0.000	0.000
81	A	104	ASN	0	-0.019	-0.011	11.226	0.194	0.194	0.000	0.000	0.000	0.000
82	A	105	GLN	0	-0.020	0.020	11.990	0.058	0.058	0.000	0.000	0.000	0.000
83	A	106	PRO	0	0.042	0.010	14.562	0.060	0.060	0.000	0.000	0.000	0.000
84	A	107	ASP	-1	-0.947	-0.961	17.559	-0.356	-0.356	0.000	0.000	0.000	0.000
85	A	108	SER	0	-0.007	0.006	14.399	0.003	0.003	0.000	0.000	0.000	0.000
86	A	109	GLN	0	0.000	-0.026	16.787	0.042	0.042	0.000	0.000	0.000	0.000
87	A	110	LEU	0	0.001	0.003	13.064	0.042	0.042	0.000	0.000	0.000	0.000
88	A	111	GLN	0	-0.001	0.009	17.114	0.056	0.056	0.000	0.000	0.000	0.000
89	A	112	LEU	0	0.005	0.018	13.373	0.041	0.041	0.000	0.000	0.000	0.000
90	A	113	THR	0	0.018	0.009	17.182	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	114	THR	0	-0.024	-0.035	14.739	0.056	0.056	0.000	0.000	0.000	0.000
92	A	115	GLY	0	0.060	0.037	17.841	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	116	ASN	0	-0.010	-0.007	15.413	0.068	0.068	0.000	0.000	0.000	0.000
94	A	117	GLY	0	0.028	0.008	19.452	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	118	LEU	0	-0.021	-0.008	19.672	0.027	0.027	0.000	0.000	0.000	0.000
96	A	119	PHE	0	0.040	0.015	23.637	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	120	LEU	0	0.016	0.001	25.176	0.016	0.016	0.000	0.000	0.000	0.000
98	A	121	SER	0	0.030	0.001	29.232	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	122	GLU	-1	-0.927	-0.961	32.754	0.064	0.064	0.000	0.000	0.000	0.000
100	A	123	GLY	0	-0.042	-0.010	34.925	0.002	0.002	0.000	0.000	0.000	0.000
101	A	124	LEU	0	0.001	-0.006	30.474	0.006	0.006	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.804	0.900	31.500	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	126	LEU	0	0.015	0.008	26.804	0.016	0.016	0.000	0.000	0.000	0.000
104	A	127	VAL	0	0.021	0.008	24.573	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	128	ASP	-1	-0.855	-0.938	24.844	0.066	0.066	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.802	0.888	19.332	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	130	PHE	0	0.046	0.022	19.237	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	131	LEU	0	-0.005	-0.013	19.991	0.002	0.002	0.000	0.000	0.000	0.000
109	A	132	GLU	-1	-0.825	-0.868	19.398	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	133	ASP	-1	-0.760	-0.884	15.954	0.053	0.053	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.034	-0.018	15.469	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	135	LYS	1	0.828	0.919	16.818	0.025	0.025	0.000	0.000	0.000	0.000
113	A	136	LYS	1	0.777	0.854	14.340	0.004	0.004	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.014	0.004	11.095	-0.133	-0.133	0.000	0.000	0.000	0.000
115	A	138	TYR	0	0.021	-0.025	10.527	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	139	HIS	0	-0.040	0.005	10.485	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	140	SER	0	0.012	-0.008	15.243	0.039	0.039	0.000	0.000	0.000	0.000
118	A	141	GLU	-1	-0.907	-0.927	17.881	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	142	ALA	0	-0.002	0.003	21.649	0.030	0.030	0.000	0.000	0.000	0.000
120	A	143	PHE	0	-0.019	-0.014	24.018	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	144	THR	0	0.004	0.011	27.686	0.015	0.015	0.000	0.000	0.000	0.000
122	A	145	VAL	0	0.018	0.006	30.855	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	146	ASN	0	0.021	-0.008	33.671	0.011	0.011	0.000	0.000	0.000	0.000
124	A	147	PHE	0	0.005	-0.005	30.433	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	148	GLY	0	0.007	0.014	36.581	0.003	0.003	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.904	-0.946	39.845	0.066	0.066	0.000	0.000	0.000	0.000
127	A	150	THR	0	0.054	0.012	37.962	0.000	0.000	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.870	-0.927	38.027	0.091	0.091	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.773	-0.839	38.895	0.049	0.049	0.000	0.000	0.000	0.000
130	A	153	ALA	0	0.006	0.005	34.483	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	154	LYS	1	0.763	0.859	33.736	-0.093	-0.093	0.000	0.000	0.000	0.000
132	A	155	LYS	1	0.819	0.888	33.850	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	156	GLN	0	-0.033	-0.020	32.982	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	157	ILE	0	-0.004	0.000	28.217	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	158	ASN	0	0.010	0.002	29.063	0.013	0.013	0.000	0.000	0.000	0.000
136	A	159	ASP	-1	-0.846	-0.914	30.801	0.041	0.041	0.000	0.000	0.000	0.000
137	A	160	TYR	0	-0.071	-0.058	22.489	0.003	0.003	0.000	0.000	0.000	0.000
138	A	161	VAL	0	0.024	0.010	25.090	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.849	-0.874	26.803	0.025	0.025	0.000	0.000	0.000	0.000
140	A	163	LYS	1	0.755	0.855	29.291	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	164	GLY	0	0.041	0.035	25.146	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	165	THR	0	-0.096	-0.061	23.601	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	166	GLN	0	-0.043	-0.027	23.679	0.004	0.004	0.000	0.000	0.000	0.000
144	A	167	GLY	0	0.047	0.023	28.424	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	168	LYS	1	0.802	0.909	26.531	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	169	ILE	0	-0.048	-0.023	23.977	0.013	0.013	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.037	0.015	28.549	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	171	ASP	-1	-0.946	-0.971	31.858	0.083	0.083	0.000	0.000	0.000	0.000
149	A	172	LEU	0	-0.044	-0.012	25.851	0.008	0.008	0.000	0.000	0.000	0.000
150	A	173	VAL	0	-0.023	-0.019	29.407	0.011	0.011	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.914	0.956	31.611	-0.121	-0.121	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.876	-0.950	34.167	0.113	0.113	0.000	0.000	0.000	0.000
153	A	176	LEU	0	0.012	0.001	31.834	0.013	0.013	0.000	0.000	0.000	0.000
154	A	177	ASP	-1	-0.827	-0.897	33.038	0.168	0.168	0.000	0.000	0.000	0.000
155	A	178	ARG	1	0.865	0.912	36.232	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	179	ASP	-1	-0.897	-0.931	36.062	0.151	0.151	0.000	0.000	0.000	0.000
157	A	180	THR	0	-0.025	-0.005	31.622	0.014	0.014	0.000	0.000	0.000	0.000
158	A	181	VAL	0	0.020	0.007	31.115	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	182	PHE	0	0.018	0.010	22.926	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	183	ALA	0	-0.005	0.003	27.182	0.011	0.011	0.000	0.000	0.000	0.000
161	A	184	LEU	0	-0.003	0.006	19.438	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	185	VAL	0	0.003	-0.003	23.506	0.009	0.009	0.000	0.000	0.000	0.000
163	A	186	ASN	0	0.052	0.048	16.728	0.016	0.016	0.000	0.000	0.000	0.000
164	A	187	TYR	0	0.040	0.025	20.295	0.000	0.000	0.000	0.000	0.000	0.000
165	A	188	ILE	0	-0.001	0.003	15.298	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	189	PHE	0	-0.002	-0.007	19.560	0.007	0.007	0.000	0.000	0.000	0.000
167	A	190	PHE	0	-0.009	-0.003	17.587	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	191	LYS	1	0.897	0.935	20.250	0.028	0.028	0.000	0.000	0.000	0.000
169	A	192	GLY	0	-0.001	0.019	20.181	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	193	LYS	1	0.820	0.913	20.805	0.114	0.114	0.000	0.000	0.000	0.000
171	A	194	TRP	0	-0.030	-0.015	20.503	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	195	GLU	-1	-0.814	-0.903	20.064	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	196	ARG	1	0.734	0.836	22.845	0.095	0.095	0.000	0.000	0.000	0.000
174	A	197	PRO	0	0.000	0.015	25.960	0.009	0.009	0.000	0.000	0.000	0.000
175	A	198	PHE	0	-0.028	0.000	26.355	0.000	0.000	0.000	0.000	0.000	0.000
176	A	199	GLU	-1	-0.817	-0.913	30.779	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	200	VAL	0	-0.004	-0.009	33.729	0.004	0.004	0.000	0.000	0.000	0.000
178	A	201	LYS	1	0.797	0.885	35.555	0.029	0.029	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.862	-0.915	36.352	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	203	THR	0	-0.055	-0.056	34.215	0.003	0.003	0.000	0.000	0.000	0.000
181	A	204	GLU	-1	-0.881	-0.920	36.667	0.005	0.005	0.000	0.000	0.000	0.000
182	A	205	GLU	-1	-0.915	-0.967	38.090	0.035	0.035	0.000	0.000	0.000	0.000
183	A	206	GLU	-1	-0.778	-0.861	37.121	0.022	0.022	0.000	0.000	0.000	0.000
184	A	207	ASP	-1	-0.837	-0.897	38.610	0.043	0.043	0.000	0.000	0.000	0.000
185	A	208	PHE	0	-0.028	-0.019	30.586	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	209	HIS	0	0.003	-0.020	35.863	0.002	0.002	0.000	0.000	0.000	0.000
187	A	210	VAL	0	-0.020	-0.010	34.917	0.006	0.006	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.833	-0.910	35.556	0.086	0.086	0.000	0.000	0.000	0.000
189	A	212	GLN	0	-0.053	-0.038	37.708	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	213	VAL	0	-0.052	-0.023	39.937	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	214	THR	0	-0.015	-0.001	40.465	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	215	THR	0	-0.083	-0.058	39.571	0.003	0.003	0.000	0.000	0.000	0.000
193	A	216	VAL	0	-0.007	0.007	36.848	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	217	LYS	1	0.839	0.911	39.003	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	218	VAL	0	0.019	-0.001	34.079	0.005	0.005	0.000	0.000	0.000	0.000
196	A	219	PRO	0	0.025	0.034	34.121	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	220	MET	0	-0.035	-0.016	33.122	0.005	0.005	0.000	0.000	0.000	0.000
198	A	221	MET	0	-0.015	0.015	27.549	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	222	LYS	1	0.770	0.856	32.399	0.004	0.004	0.000	0.000	0.000	0.000
200	A	223	ARG	1	0.882	0.931	27.433	0.035	0.035	0.000	0.000	0.000	0.000
201	A	224	LEU	0	-0.021	0.009	32.069	0.003	0.003	0.000	0.000	0.000	0.000
202	A	225	GLY	0	0.000	-0.020	30.537	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	226	MET	0	-0.046	-0.001	27.811	0.007	0.007	0.000	0.000	0.000	0.000
204	A	227	PHE	0	0.035	0.012	24.991	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	228	ASN	0	0.019	0.032	18.548	0.009	0.009	0.000	0.000	0.000	0.000
206	A	229	ILE	0	0.030	0.007	22.009	0.013	0.013	0.000	0.000	0.000	0.000
207	A	230	GLN	0	-0.014	-0.010	21.474	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	231	HIS	1	0.847	0.909	24.915	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	232	SER	0	0.001	0.001	22.619	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	233	LYS	1	0.976	0.965	25.316	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.983	1.001	20.332	-0.098	-0.098	0.000	0.000	0.000	0.000
212	A	235	LEU	0	0.064	0.038	20.008	0.007	0.007	0.000	0.000	0.000	0.000
213	A	236	SER	0	-0.062	-0.006	24.638	0.006	0.006	0.000	0.000	0.000	0.000
214	A	237	SER	0	0.068	0.031	24.425	0.009	0.009	0.000	0.000	0.000	0.000
215	A	238	TRP	0	-0.013	-0.002	25.705	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	239	VAL	0	-0.011	-0.001	19.431	0.012	0.012	0.000	0.000	0.000	0.000
217	A	240	LEU	0	-0.005	0.000	21.976	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	241	LEU	0	0.007	0.015	15.715	0.019	0.019	0.000	0.000	0.000	0.000
219	A	242	MET	0	-0.063	-0.028	19.003	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	243	LYS	1	0.847	0.913	15.648	0.146	0.146	0.000	0.000	0.000	0.000
221	A	244	TYR	0	0.020	0.006	16.599	0.015	0.015	0.000	0.000	0.000	0.000
222	A	245	LEU	0	-0.009	-0.012	17.415	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	246	GLY	0	-0.006	-0.004	16.032	0.014	0.014	0.000	0.000	0.000	0.000
224	A	247	ASN	0	-0.029	-0.004	12.074	0.002	0.002	0.000	0.000	0.000	0.000
225	A	248	ALA	0	0.063	0.045	11.727	0.025	0.025	0.000	0.000	0.000	0.000
226	A	249	THR	0	-0.021	-0.031	13.255	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	250	ALA	0	-0.012	0.024	14.677	0.045	0.045	0.000	0.000	0.000	0.000
228	A	251	ILE	0	0.004	-0.008	13.478	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	252	PHE	0	0.006	0.002	17.852	0.029	0.029	0.000	0.000	0.000	0.000
230	A	253	PHE	0	0.015	-0.013	17.346	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	254	LEU	0	-0.006	0.009	22.909	0.008	0.008	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.014	0.017	26.140	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.790	-0.888	28.052	0.059	0.059	0.000	0.000	0.000	0.000
234	A	257	GLU	-1	-0.814	-0.909	31.373	0.077	0.077	0.000	0.000	0.000	0.000
235	A	258	GLY	0	0.004	0.010	33.972	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	259	LYS	1	0.864	0.931	29.289	-0.091	-0.091	0.000	0.000	0.000	0.000
237	A	260	LEU	0	0.034	0.026	26.693	0.006	0.006	0.000	0.000	0.000	0.000
238	A	261	GLN	0	0.056	0.010	26.776	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	262	HIS	0	-0.042	-0.009	26.420	0.017	0.017	0.000	0.000	0.000	0.000
240	A	263	LEU	0	0.006	-0.003	21.879	0.010	0.010	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.763	-0.859	22.484	0.231	0.231	0.000	0.000	0.000	0.000
242	A	265	ASN	0	-0.072	-0.045	21.994	0.051	0.051	0.000	0.000	0.000	0.000
243	A	266	GLU	-1	-0.941	-0.956	22.079	0.181	0.181	0.000	0.000	0.000	0.000
244	A	267	LEU	0	-0.089	-0.026	17.561	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	268	THR	0	0.083	0.040	15.614	0.026	0.026	0.000	0.000	0.000	0.000
246	A	269	HIS	0	0.126	0.048	6.896	0.153	0.153	0.000	0.000	0.000	0.000
247	A	270	ASP	-1	-0.851	-0.895	11.311	-0.085	-0.085	0.000	0.000	0.000	0.000
248	A	271	ILE	0	-0.029	-0.022	12.921	-0.064	-0.064	0.000	0.000	0.000	0.000
249	A	272	ILE	0	0.016	-0.007	11.564	-0.043	-0.043	0.000	0.000	0.000	0.000
250	A	273	THR	0	-0.013	-0.009	9.220	-0.058	-0.058	0.000	0.000	0.000	0.000
251	A	274	LYS	1	0.822	0.905	11.287	0.018	0.018	0.000	0.000	0.000	0.000
252	A	275	PHE	0	-0.060	-0.039	14.593	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	276	LEU	0	-0.032	-0.018	10.044	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	277	GLU	-1	-0.938	-0.956	11.690	-0.295	-0.295	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.028	0.002	14.230	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.772	-0.884	16.353	-0.130	-0.130	0.000	0.000	0.000	0.000
257	A	280	ASP	-1	-0.970	-0.962	19.455	-0.079	-0.079	0.000	0.000	0.000	0.000
258	A	281	ARG	1	0.849	0.910	21.539	0.089	0.089	0.000	0.000	0.000	0.000
259	A	282	ARG	1	0.883	0.938	25.200	0.018	0.018	0.000	0.000	0.000	0.000
260	A	283	SER	0	0.053	0.005	28.456	0.002	0.002	0.000	0.000	0.000	0.000
261	A	284	ALA	0	-0.014	-0.011	29.617	0.005	0.005	0.000	0.000	0.000	0.000
262	A	285	SER	0	-0.030	-0.024	31.736	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	286	LEU	0	0.010	0.010	26.743	0.006	0.006	0.000	0.000	0.000	0.000
264	A	287	HIS	1	0.789	0.857	31.025	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	288	LEU	0	0.030	0.003	25.148	0.007	0.007	0.000	0.000	0.000	0.000
266	A	289	PRO	0	0.052	0.026	28.710	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	290	LYS	1	0.838	0.917	28.853	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	291	LEU	0	-0.013	-0.019	26.706	0.003	0.003	0.000	0.000	0.000	0.000
269	A	292	SER	0	0.022	0.004	27.196	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	293	ILE	0	-0.002	0.012	23.394	0.003	0.003	0.000	0.000	0.000	0.000
271	A	294	THR	0	-0.018	-0.023	25.014	0.001	0.001	0.000	0.000	0.000	0.000
272	A	295	GLY	0	0.028	0.030	23.743	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	296	THR	0	-0.022	-0.012	24.060	0.001	0.001	0.000	0.000	0.000	0.000
274	A	297	TYR	0	0.013	0.003	22.477	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	298	ASP	-1	-0.824	-0.901	25.126	0.267	0.267	0.000	0.000	0.000	0.000
276	A	299	LEU	0	0.027	-0.012	19.797	0.013	0.013	0.000	0.000	0.000	0.000
277	A	300	LYS	1	0.957	1.008	23.298	-0.237	-0.237	0.000	0.000	0.000	0.000
278	A	301	SER	0	-0.031	-0.027	25.647	0.003	0.003	0.000	0.000	0.000	0.000
279	A	302	VAL	0	-0.002	-0.008	21.897	0.003	0.003	0.000	0.000	0.000	0.000
280	A	303	LEU	0	0.013	0.004	18.604	0.021	0.021	0.000	0.000	0.000	0.000
281	A	304	GLY	0	0.042	0.036	22.114	0.023	0.023	0.000	0.000	0.000	0.000
282	A	305	GLN	0	-0.108	-0.060	25.181	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	306	LEU	0	-0.059	-0.027	18.554	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	307	GLY	0	-0.004	0.005	21.099	0.045	0.045	0.000	0.000	0.000	0.000
285	A	308	ILE	0	-0.026	0.014	17.716	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	309	THR	0	-0.057	-0.044	22.303	-0.048	-0.048	0.000	0.000	0.000	0.000
287	A	310	LYS	1	0.852	0.922	25.159	-0.340	-0.340	0.000	0.000	0.000	0.000
288	A	311	VAL	0	0.057	0.033	21.901	-0.033	-0.033	0.000	0.000	0.000	0.000
289	A	312	PHE	0	-0.051	-0.031	22.609	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	313	SER	0	-0.088	-0.058	27.345	-0.033	-0.033	0.000	0.000	0.000	0.000
291	A	314	ASN	0	0.025	-0.023	30.097	0.001	0.001	0.000	0.000	0.000	0.000
292	A	315	GLY	0	-0.019	0.004	31.410	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	316	ALA	0	-0.025	0.005	26.682	0.016	0.016	0.000	0.000	0.000	0.000
294	A	317	ASP	-1	-0.842	-0.904	25.922	0.259	0.259	0.000	0.000	0.000	0.000
295	A	318	LEU	0	0.015	-0.013	23.441	0.036	0.036	0.000	0.000	0.000	0.000
296	A	319	SER	0	-0.008	-0.018	25.855	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	320	GLY	0	-0.053	-0.017	23.147	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	321	VAL	0	-0.009	0.009	22.908	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	322	THR	0	-0.029	-0.013	25.050	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	323	GLU	-1	-0.882	-0.938	28.780	0.130	0.130	0.000	0.000	0.000	0.000
301	A	324	GLU	-1	-0.918	-0.943	30.430	0.109	0.109	0.000	0.000	0.000	0.000
302	A	325	ALA	0	-0.031	-0.010	33.599	0.001	0.001	0.000	0.000	0.000	0.000
303	A	326	PRO	0	0.008	-0.005	32.364	0.011	0.011	0.000	0.000	0.000	0.000
304	A	327	LEU	0	-0.005	0.000	27.311	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	328	LYS	1	0.893	0.947	27.888	-0.172	-0.172	0.000	0.000	0.000	0.000
306	A	329	LEU	0	-0.016	-0.004	22.691	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	330	SER	0	-0.008	-0.013	26.743	0.003	0.003	0.000	0.000	0.000	0.000
308	A	331	LYS	1	0.851	0.910	28.016	-0.187	-0.187	0.000	0.000	0.000	0.000
309	A	332	ALA	0	0.037	0.024	22.600	0.005	0.005	0.000	0.000	0.000	0.000
310	A	333	VAL	0	-0.018	-0.001	24.246	0.002	0.002	0.000	0.000	0.000	0.000
311	A	334	HIS	0	0.036	0.015	17.919	0.009	0.009	0.000	0.000	0.000	0.000
312	A	335	LYS	1	0.893	0.938	22.082	-0.171	-0.171	0.000	0.000	0.000	0.000
313	A	336	ALA	0	0.002	0.007	19.962	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	337	VAL	0	-0.005	-0.015	21.708	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	338	LEU	0	0.001	0.011	19.876	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	339	THR	0	-0.046	-0.029	22.753	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	340	ILE	0	-0.005	-0.004	22.362	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	341	ASP	-1	-0.780	-0.904	25.493	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	342	GLU	-1	-0.721	-0.830	27.160	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	343	LYS	1	0.882	0.990	27.869	0.035	0.035	0.000	0.000	0.000	0.000
321	A	344	GLY	0	0.054	-0.008	25.456	0.003	0.003	0.000	0.000	0.000	0.000
322	A	345	THR	0	-0.025	-0.026	25.026	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	346	GLU	-1	-0.876	-0.948	26.048	-0.070	-0.070	0.000	0.000	0.000	0.000
324	A	347	ALA	0	-0.005	-0.010	28.914	0.009	0.009	0.000	0.000	0.000	0.000
325	A	348	ALA	0	0.026	0.007	29.441	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	349	GLY	0	0.015	-0.005	30.550	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	350	ALA	0	-0.032	-0.013	27.670	0.004	0.004	0.000	0.000	0.000	0.000
328	A	351	MET	0	0.014	0.027	29.487	0.007	0.007	0.000	0.000	0.000	0.000
329	A	352	PHE	0	-0.013	-0.012	24.058	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	353	LEU	0	0.040	0.010	29.815	0.007	0.007	0.000	0.000	0.000	0.000
331	A	354	GLU	-1	-0.819	-0.891	27.288	-0.065	-0.065	0.000	0.000	0.000	0.000
332	A	355	ALA	0	0.019	0.012	31.461	0.005	0.005	0.000	0.000	0.000	0.000
333	A	356	ILE	0	-0.002	-0.002	32.731	0.000	0.000	0.000	0.000	0.000	0.000
334	A	357	PRO	0	-0.003	-0.002	33.294	0.001	0.001	0.000	0.000	0.000	0.000
335	A	358	ARG	1	0.999	0.980	36.320	0.026	0.026	0.000	0.000	0.000	0.000
336	A	359	SER	0	-0.021	0.003	36.604	0.002	0.002	0.000	0.000	0.000	0.000
337	A	360	ILE	0	0.016	0.003	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	361	PRO	0	-0.037	0.005	34.722	0.001	0.001	0.000	0.000	0.000	0.000
339	A	362	PRO	0	-0.010	-0.001	32.037	0.003	0.003	0.000	0.000	0.000	0.000
340	A	363	GLU	-1	-0.785	-0.879	33.607	0.008	0.008	0.000	0.000	0.000	0.000
341	A	364	VAL	0	-0.058	-0.021	28.785	0.005	0.005	0.000	0.000	0.000	0.000
342	A	365	LYS	1	0.867	0.918	31.450	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	366	PHE	0	-0.011	-0.007	24.916	0.004	0.004	0.000	0.000	0.000	0.000
344	A	367	ASN	0	0.000	-0.011	30.263	0.005	0.005	0.000	0.000	0.000	0.000
345	A	368	LYS	1	0.865	0.924	31.178	-0.075	-0.075	0.000	0.000	0.000	0.000
346	A	369	PRO	0	0.006	0.005	29.692	0.003	0.003	0.000	0.000	0.000	0.000
347	A	370	PHE	0	-0.034	-0.006	24.227	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	371	VAL	0	0.011	0.007	20.362	0.007	0.007	0.000	0.000	0.000	0.000
349	A	372	PHE	0	-0.028	-0.010	19.119	-0.023	-0.023	0.000	0.000	0.000	0.000
350	A	373	LEU	0	0.039	0.013	13.704	0.037	0.037	0.000	0.000	0.000	0.000
351	A	374	ILE	0	-0.015	0.003	14.085	-0.056	-0.056	0.000	0.000	0.000	0.000
352	A	375	ILE	0	-0.023	-0.013	9.036	0.072	0.072	0.000	0.000	0.000	0.000
353	A	376	GLU	-1	-0.716	-0.805	6.331	-0.450	-0.450	0.000	0.000	0.000	0.000
354	A	377	GLN	0	-0.025	-0.035	7.881	0.107	0.107	0.000	0.000	0.000	0.000
355	A	378	ASN	0	-0.086	-0.056	6.548	-0.019	-0.019	0.000	0.000	0.000	0.000
356	A	379	THR	0	0.013	-0.027	2.461	-0.762	0.759	0.856	-0.832	-1.546	0.004
357	A	380	LYS	1	0.887	0.951	3.228	-1.689	-0.788	0.063	-0.383	-0.581	-0.003
358	A	381	ALA	0	0.043	0.030	4.801	0.006	0.006	0.000	0.000	0.000	0.000
359	A	382	PRO	0	0.007	-0.004	6.452	-0.258	-0.258	0.000	0.000	0.000	0.000
360	A	383	LEU	0	0.035	0.015	9.576	0.099	0.099	0.000	0.000	0.000	0.000
361	A	384	PHE	0	0.007	0.000	12.044	0.005	0.005	0.000	0.000	0.000	0.000
362	A	385	MET	0	-0.010	0.011	14.975	0.025	0.025	0.000	0.000	0.000	0.000
363	A	386	GLY	0	0.021	0.001	17.002	0.003	0.003	0.000	0.000	0.000	0.000
364	A	387	ARG	1	0.760	0.880	20.757	-0.212	-0.212	0.000	0.000	0.000	0.000
365	A	388	VAL	0	-0.010	0.009	24.124	0.000	0.000	0.000	0.000	0.000	0.000
366	A	389	VAL	0	0.001	-0.008	27.264	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	390	ASN	0	0.096	0.042	30.503	-0.016	-0.016	0.000	0.000	0.000	0.000
368	A	391	PRO	0	0.004	0.004	31.118	0.006	0.006	0.000	0.000	0.000	0.000
369	A	392	THR	0	-0.033	-0.009	32.157	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	393	GLN	0	-0.059	-0.018	32.156	0.002	0.002	0.000	0.000	0.000	0.000

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