FMO DATABASE

FMODB ID: 898KY

Calculation Name: 2H8O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H8O

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CWE5

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3683526.381058
FMO2-HF: Nuclear repulsion	3577833.869858
FMO2-HF: Total energy	-105692.5112
FMO2-MP2: Total energy	-106001.595358

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:33:ASP)

Summations of interaction energy for fragment #1(A:33:ASP)

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.
43.909	50.687	0.744	-3.094	-4.427	0.021

Interaction energy analysis for fragmet #1(A:33:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.905 / q_NPA : -0.961

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	35	GLN	0	0.037	0.015	2.929	-11.361	-8.258	0.119	-1.477	-1.745	0.009
4	A	36	MET	0	0.005	0.010	2.670	-11.599	-9.160	0.590	-1.106	-1.924	0.010
5	A	37	THR	0	0.010	0.005	3.996	-9.167	-8.456	0.001	-0.279	-0.432	0.001
6	A	38	ASN	0	-0.056	-0.023	5.941	-7.092	-7.092	0.000	0.000	0.000	0.000
7	A	39	PHE	0	0.036	0.030	7.817	-3.464	-3.464	0.000	0.000	0.000	0.000
8	A	40	GLU	-1	-0.833	-0.923	7.764	22.989	22.989	0.000	0.000	0.000	0.000
9	A	41	THR	0	-0.043	-0.044	9.544	-2.677	-2.677	0.000	0.000	0.000	0.000
10	A	42	ARG	1	0.837	0.912	11.688	-20.794	-20.794	0.000	0.000	0.000	0.000
11	A	43	LEU	0	-0.027	-0.008	12.752	-1.829	-1.829	0.000	0.000	0.000	0.000
12	A	44	ARG	1	0.886	0.936	10.246	-27.765	-27.765	0.000	0.000	0.000	0.000
13	A	45	GLU	-1	-0.853	-0.893	15.697	17.454	17.454	0.000	0.000	0.000	0.000
14	A	46	ASN	0	-0.026	-0.039	17.344	-1.305	-1.305	0.000	0.000	0.000	0.000
15	A	47	ALA	0	0.011	0.033	18.328	-0.957	-0.957	0.000	0.000	0.000	0.000
16	A	48	ALA	0	0.029	0.014	19.893	-0.819	-0.819	0.000	0.000	0.000	0.000
17	A	49	LYS	1	0.824	0.904	19.374	-16.421	-16.421	0.000	0.000	0.000	0.000
18	A	50	THR	0	0.018	-0.018	22.453	-0.659	-0.659	0.000	0.000	0.000	0.000
19	A	51	GLU	-1	-0.853	-0.916	23.176	13.111	13.111	0.000	0.000	0.000	0.000
20	A	52	ALA	0	-0.035	-0.007	25.937	-0.500	-0.500	0.000	0.000	0.000	0.000
21	A	53	LEU	0	-0.008	0.011	27.793	-0.425	-0.425	0.000	0.000	0.000	0.000
22	A	54	LEU	0	0.014	-0.004	26.590	-0.416	-0.416	0.000	0.000	0.000	0.000
23	A	55	GLY	0	-0.013	-0.004	30.033	-0.351	-0.351	0.000	0.000	0.000	0.000
24	A	56	HIS	0	-0.013	-0.004	31.927	-0.290	-0.290	0.000	0.000	0.000	0.000
25	A	57	LEU	0	0.022	0.005	31.830	-0.316	-0.316	0.000	0.000	0.000	0.000
26	A	58	LEU	0	-0.013	0.015	32.439	-0.301	-0.301	0.000	0.000	0.000	0.000
27	A	59	SER	0	0.016	-0.015	35.916	-0.149	-0.149	0.000	0.000	0.000	0.000
28	A	60	GLY	0	-0.010	-0.030	38.138	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	61	GLU	-1	-0.911	-0.916	40.065	7.731	7.731	0.000	0.000	0.000	0.000
30	A	62	ALA	0	-0.016	-0.007	42.766	0.135	0.135	0.000	0.000	0.000	0.000
31	A	63	ARG	1	0.898	0.931	37.998	-8.118	-8.118	0.000	0.000	0.000	0.000
32	A	64	ALA	0	-0.008	-0.015	44.530	-0.166	-0.166	0.000	0.000	0.000	0.000
33	A	65	ASP	-1	-0.935	-0.971	46.252	6.550	6.550	0.000	0.000	0.000	0.000
34	A	66	GLU	-1	-0.788	-0.828	42.657	7.487	7.487	0.000	0.000	0.000	0.000
35	A	67	ILE	0	-0.049	-0.024	47.556	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	68	THR	0	-0.032	-0.041	48.015	0.005	0.005	0.000	0.000	0.000	0.000
37	A	69	ARG	1	0.826	0.887	38.467	-7.895	-7.895	0.000	0.000	0.000	0.000
38	A	70	PRO	0	-0.025	-0.011	44.948	0.002	0.002	0.000	0.000	0.000	0.000
39	A	71	GLN	0	0.026	-0.008	41.242	0.298	0.298	0.000	0.000	0.000	0.000
40	A	72	ASN	0	0.010	0.010	41.855	0.225	0.225	0.000	0.000	0.000	0.000
41	A	73	LEU	0	0.033	0.019	40.871	0.149	0.149	0.000	0.000	0.000	0.000
42	A	74	LEU	0	0.030	0.015	38.107	0.192	0.192	0.000	0.000	0.000	0.000
43	A	75	GLU	-1	-0.915	-0.959	37.491	8.320	8.320	0.000	0.000	0.000	0.000
44	A	76	ALA	0	0.010	0.016	36.308	0.292	0.292	0.000	0.000	0.000	0.000
45	A	77	MET	0	-0.030	-0.008	35.411	0.195	0.195	0.000	0.000	0.000	0.000
46	A	78	ARG	1	0.849	0.925	32.953	-8.218	-8.218	0.000	0.000	0.000	0.000
47	A	79	HIS	0	-0.058	-0.021	31.544	0.319	0.319	0.000	0.000	0.000	0.000
48	A	80	GLY	0	0.033	0.007	30.907	0.319	0.319	0.000	0.000	0.000	0.000
49	A	81	VAL	0	0.011	0.001	28.127	0.359	0.359	0.000	0.000	0.000	0.000
50	A	82	LEU	0	-0.033	-0.010	26.788	0.584	0.584	0.000	0.000	0.000	0.000
51	A	83	ASN	0	-0.004	-0.008	26.058	0.717	0.717	0.000	0.000	0.000	0.000
52	A	84	GLY	0	0.039	0.023	25.553	0.182	0.182	0.000	0.000	0.000	0.000
53	A	85	GLY	0	-0.053	-0.026	21.679	0.252	0.252	0.000	0.000	0.000	0.000
54	A	86	LYS	1	0.923	0.946	13.249	-21.452	-21.452	0.000	0.000	0.000	0.000
55	A	87	ARG	1	0.758	0.871	17.982	-12.338	-12.338	0.000	0.000	0.000	0.000
56	A	88	LEU	0	0.031	0.016	15.565	0.150	0.150	0.000	0.000	0.000	0.000
57	A	89	ARG	1	0.973	0.990	18.469	-12.788	-12.788	0.000	0.000	0.000	0.000
58	A	90	PRO	0	0.040	0.024	21.690	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	91	PHE	0	0.005	0.012	13.762	0.011	0.011	0.000	0.000	0.000	0.000
60	A	92	LEU	0	0.015	-0.002	17.201	0.150	0.150	0.000	0.000	0.000	0.000
61	A	93	VAL	0	-0.004	0.016	19.841	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	94	ILE	0	-0.028	-0.012	20.655	-0.190	-0.190	0.000	0.000	0.000	0.000
63	A	95	GLU	-1	-0.762	-0.886	16.296	17.266	17.266	0.000	0.000	0.000	0.000
64	A	96	SER	0	-0.066	-0.031	19.406	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	97	VAL	0	-0.001	-0.004	21.667	-0.338	-0.338	0.000	0.000	0.000	0.000
66	A	98	ALA	0	-0.032	-0.008	20.192	-0.314	-0.314	0.000	0.000	0.000	0.000
67	A	99	LEU	0	-0.062	-0.022	18.500	-0.100	-0.100	0.000	0.000	0.000	0.000
68	A	100	LEU	0	-0.067	-0.044	21.133	-0.211	-0.211	0.000	0.000	0.000	0.000
69	A	101	GLY	0	-0.035	0.000	24.380	-0.482	-0.482	0.000	0.000	0.000	0.000
70	A	102	GLY	0	-0.021	-0.009	26.225	-0.443	-0.443	0.000	0.000	0.000	0.000
71	A	103	ASP	-1	-0.830	-0.913	27.376	10.369	10.369	0.000	0.000	0.000	0.000
72	A	104	ALA	0	0.021	-0.011	25.478	0.094	0.094	0.000	0.000	0.000	0.000
73	A	105	GLU	-1	-0.904	-0.943	26.894	9.954	9.954	0.000	0.000	0.000	0.000
74	A	106	ALA	0	0.036	0.024	29.690	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	107	GLY	0	-0.027	-0.024	26.311	0.015	0.015	0.000	0.000	0.000	0.000
76	A	108	LEU	0	-0.043	-0.013	24.709	0.260	0.260	0.000	0.000	0.000	0.000
77	A	109	HIS	0	0.026	0.007	26.924	-0.081	-0.081	0.000	0.000	0.000	0.000
78	A	110	VAL	0	0.000	-0.006	28.615	-0.109	-0.109	0.000	0.000	0.000	0.000
79	A	111	GLY	0	-0.016	-0.007	25.439	0.047	0.047	0.000	0.000	0.000	0.000
80	A	112	ALA	0	0.033	0.004	26.252	0.119	0.119	0.000	0.000	0.000	0.000
81	A	113	ALA	0	0.032	0.032	28.267	-0.118	-0.118	0.000	0.000	0.000	0.000
82	A	114	LEU	0	-0.040	-0.022	25.093	-0.127	-0.127	0.000	0.000	0.000	0.000
83	A	115	GLU	-1	-0.818	-0.924	24.146	12.879	12.879	0.000	0.000	0.000	0.000
84	A	116	CYS	0	-0.027	-0.002	27.105	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	117	LEU	0	0.012	0.007	30.607	-0.185	-0.185	0.000	0.000	0.000	0.000
86	A	118	HIS	0	-0.033	-0.037	24.332	-0.245	-0.245	0.000	0.000	0.000	0.000
87	A	119	CYS	0	-0.043	-0.001	27.568	0.063	0.063	0.000	0.000	0.000	0.000
88	A	120	TYR	0	0.001	0.006	29.455	-0.202	-0.202	0.000	0.000	0.000	0.000
89	A	121	SER	0	-0.060	-0.041	29.594	-0.149	-0.149	0.000	0.000	0.000	0.000
90	A	122	LEU	0	-0.026	-0.010	26.056	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	123	VAL	0	-0.013	0.000	30.657	-0.137	-0.137	0.000	0.000	0.000	0.000
92	A	124	HIS	0	-0.005	-0.013	33.735	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	125	ASH	0	-0.124	-0.108	31.303	-0.196	-0.196	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.749	-0.846	31.360	10.028	10.028	0.000	0.000	0.000	0.000
95	A	127	LEU	0	-0.029	-0.008	34.081	-0.183	-0.183	0.000	0.000	0.000	0.000
96	A	128	PRO	0	0.040	0.017	37.893	0.067	0.067	0.000	0.000	0.000	0.000
97	A	129	ALA	0	-0.100	-0.042	40.067	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	130	MET	0	-0.137	-0.059	35.718	-0.140	-0.140	0.000	0.000	0.000	0.000
99	A	131	ASP	-1	-0.795	-0.864	31.891	9.501	9.501	0.000	0.000	0.000	0.000
100	A	132	ASP	-1	-0.984	-0.969	35.037	8.137	8.137	0.000	0.000	0.000	0.000
101	A	133	ASP	-1	-0.858	-0.913	30.806	10.237	10.237	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.853	-0.936	34.025	8.329	8.329	0.000	0.000	0.000	0.000
103	A	135	LEU	0	-0.088	-0.065	30.051	0.056	0.056	0.000	0.000	0.000	0.000
104	A	136	ARG	1	0.898	0.923	26.416	-10.655	-10.655	0.000	0.000	0.000	0.000
105	A	137	ARG	1	0.913	0.952	18.972	-14.608	-14.608	0.000	0.000	0.000	0.000
106	A	138	GLY	0	-0.006	-0.002	25.250	0.157	0.157	0.000	0.000	0.000	0.000
107	A	139	GLN	0	-0.015	0.005	27.466	-0.602	-0.602	0.000	0.000	0.000	0.000
108	A	140	PRO	0	-0.006	0.008	30.151	0.013	0.013	0.000	0.000	0.000	0.000
109	A	141	THR	0	0.043	0.011	31.790	0.109	0.109	0.000	0.000	0.000	0.000
110	A	142	VAL	0	0.006	-0.005	33.610	-0.209	-0.209	0.000	0.000	0.000	0.000
111	A	143	HIS	0	0.037	0.014	35.814	-0.196	-0.196	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.831	0.937	36.663	-8.459	-8.459	0.000	0.000	0.000	0.000
113	A	145	LYS	1	0.865	0.949	35.498	-8.725	-8.725	0.000	0.000	0.000	0.000
114	A	146	PHE	0	-0.068	-0.034	36.593	-0.097	-0.097	0.000	0.000	0.000	0.000
115	A	147	ASP	-1	-0.770	-0.873	41.053	6.997	6.997	0.000	0.000	0.000	0.000
116	A	148	GLU	-1	-0.846	-0.939	41.580	7.463	7.463	0.000	0.000	0.000	0.000
117	A	149	ALA	0	-0.024	0.000	42.323	0.076	0.076	0.000	0.000	0.000	0.000
118	A	150	THR	0	-0.064	-0.059	40.721	0.035	0.035	0.000	0.000	0.000	0.000
119	A	151	ALA	0	-0.012	-0.005	38.088	0.143	0.143	0.000	0.000	0.000	0.000
120	A	152	ILE	0	0.032	0.020	38.797	0.141	0.141	0.000	0.000	0.000	0.000
121	A	153	LEU	0	0.031	0.013	40.595	0.059	0.059	0.000	0.000	0.000	0.000
122	A	154	ALA	0	-0.007	0.003	37.239	0.049	0.049	0.000	0.000	0.000	0.000
123	A	155	GLY	0	0.027	0.007	36.005	0.188	0.188	0.000	0.000	0.000	0.000
124	A	156	ASP	-1	-0.847	-0.931	37.016	7.721	7.721	0.000	0.000	0.000	0.000
125	A	157	SER	0	-0.044	-0.041	39.255	-0.073	-0.073	0.000	0.000	0.000	0.000
126	A	158	LEU	0	-0.039	-0.022	32.709	0.056	0.056	0.000	0.000	0.000	0.000
127	A	159	LEU	0	-0.019	0.004	35.182	0.172	0.172	0.000	0.000	0.000	0.000
128	A	160	THR	0	-0.061	-0.050	36.386	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	161	LEU	0	0.007	0.000	35.005	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	162	ALA	0	-0.010	0.009	33.256	0.106	0.106	0.000	0.000	0.000	0.000
131	A	163	PHE	0	-0.046	-0.042	34.640	0.110	0.110	0.000	0.000	0.000	0.000
132	A	164	ASP	-1	-0.872	-0.922	37.398	7.943	7.943	0.000	0.000	0.000	0.000
133	A	165	ILE	0	0.022	0.010	32.368	0.038	0.038	0.000	0.000	0.000	0.000
134	A	166	ILE	0	-0.064	-0.031	32.265	0.096	0.096	0.000	0.000	0.000	0.000
135	A	167	ALA	0	-0.016	-0.021	35.201	0.001	0.001	0.000	0.000	0.000	0.000
136	A	168	SER	0	0.060	0.037	38.240	-0.266	-0.266	0.000	0.000	0.000	0.000
137	A	169	ASP	-1	-0.980	-0.996	38.680	7.527	7.527	0.000	0.000	0.000	0.000
138	A	170	ASP	-1	-0.982	-0.986	37.452	8.500	8.500	0.000	0.000	0.000	0.000
139	A	171	ASN	0	-0.009	-0.005	33.488	0.484	0.484	0.000	0.000	0.000	0.000
140	A	172	PRO	0	-0.009	0.001	33.361	-0.272	-0.272	0.000	0.000	0.000	0.000
141	A	173	LEU	0	-0.034	-0.028	32.964	0.218	0.218	0.000	0.000	0.000	0.000
142	A	174	ALA	0	-0.009	-0.003	36.048	-0.204	-0.204	0.000	0.000	0.000	0.000
143	A	175	ALA	0	0.094	0.035	38.324	0.139	0.139	0.000	0.000	0.000	0.000
144	A	176	GLU	-1	-0.894	-0.952	39.906	7.515	7.515	0.000	0.000	0.000	0.000
145	A	177	ARG	1	0.861	0.931	33.240	-8.937	-8.937	0.000	0.000	0.000	0.000
146	A	178	LYS	1	0.878	0.968	35.709	-7.939	-7.939	0.000	0.000	0.000	0.000
147	A	179	ALA	0	0.020	0.011	37.302	0.054	0.054	0.000	0.000	0.000	0.000
148	A	180	ALA	0	-0.046	-0.027	35.861	0.030	0.030	0.000	0.000	0.000	0.000
149	A	181	LEU	0	0.012	0.004	30.862	0.137	0.137	0.000	0.000	0.000	0.000
150	A	182	VAL	0	0.049	0.036	34.435	0.126	0.126	0.000	0.000	0.000	0.000
151	A	183	ILE	0	-0.035	-0.022	37.088	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	184	SER	0	-0.041	-0.026	31.627	0.030	0.030	0.000	0.000	0.000	0.000
153	A	185	LEU	0	0.029	0.019	30.796	0.138	0.138	0.000	0.000	0.000	0.000
154	A	186	ALA	0	0.038	0.017	33.452	0.029	0.029	0.000	0.000	0.000	0.000
155	A	187	ARG	1	0.849	0.920	35.515	-7.862	-7.862	0.000	0.000	0.000	0.000
156	A	188	ALA	0	-0.020	-0.009	30.671	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	189	ALA	0	0.057	0.036	32.287	0.166	0.166	0.000	0.000	0.000	0.000
158	A	190	GLY	0	0.042	0.039	33.791	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	191	ILE	0	0.011	-0.008	36.733	0.117	0.117	0.000	0.000	0.000	0.000
160	A	192	GLY	0	-0.028	-0.020	37.620	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	193	GLY	0	-0.002	-0.006	33.582	0.151	0.151	0.000	0.000	0.000	0.000
162	A	194	MET	0	-0.003	0.005	30.260	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	195	ALA	0	0.005	0.008	32.563	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	196	GLY	0	0.020	0.005	35.875	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	197	GLY	0	0.010	-0.011	33.110	-0.091	-0.091	0.000	0.000	0.000	0.000
166	A	198	GLN	0	-0.008	-0.008	32.769	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	199	ALA	0	-0.007	0.009	34.659	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	200	LEU	0	-0.065	-0.043	35.693	-0.165	-0.165	0.000	0.000	0.000	0.000
169	A	201	ASP	-1	-0.839	-0.912	31.938	9.614	9.614	0.000	0.000	0.000	0.000
170	A	202	LEU	0	0.094	0.056	34.882	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	203	ALA	0	-0.112	-0.059	37.645	-0.230	-0.230	0.000	0.000	0.000	0.000
172	A	204	ALA	0	-0.002	-0.015	35.671	-0.206	-0.206	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.870	-0.920	36.039	8.455	8.455	0.000	0.000	0.000	0.000
174	A	206	LYS	1	0.821	0.920	38.166	-7.474	-7.474	0.000	0.000	0.000	0.000
175	A	207	LYS	1	0.829	0.897	40.416	-7.795	-7.795	0.000	0.000	0.000	0.000
176	A	208	ALA	0	0.052	0.039	37.831	0.113	0.113	0.000	0.000	0.000	0.000
177	A	209	PRO	0	-0.065	-0.017	34.760	-0.212	-0.212	0.000	0.000	0.000	0.000
178	A	210	ASP	-1	-0.838	-0.930	36.378	8.245	8.245	0.000	0.000	0.000	0.000
179	A	211	GLU	-1	-0.824	-0.910	29.985	9.894	9.894	0.000	0.000	0.000	0.000
180	A	212	ASP	-1	-0.921	-0.951	32.517	8.720	8.720	0.000	0.000	0.000	0.000
181	A	213	GLY	0	0.021	0.005	34.115	0.094	0.094	0.000	0.000	0.000	0.000
182	A	214	ILE	0	-0.040	-0.016	29.370	0.083	0.083	0.000	0.000	0.000	0.000
183	A	215	ILE	0	0.031	0.016	28.721	0.283	0.283	0.000	0.000	0.000	0.000
184	A	216	THR	0	-0.034	-0.011	30.004	0.208	0.208	0.000	0.000	0.000	0.000
185	A	217	LEU	0	-0.006	-0.009	31.005	0.075	0.075	0.000	0.000	0.000	0.000
186	A	218	GLN	0	0.018	0.008	26.289	0.145	0.145	0.000	0.000	0.000	0.000
187	A	219	ALA	0	-0.003	0.003	27.746	0.302	0.302	0.000	0.000	0.000	0.000
188	A	220	MET	0	-0.123	-0.046	28.794	0.046	0.046	0.000	0.000	0.000	0.000
189	A	221	LYS	1	0.880	0.932	29.487	-9.955	-9.955	0.000	0.000	0.000	0.000
190	A	222	THR	0	-0.021	-0.018	24.468	0.085	0.085	0.000	0.000	0.000	0.000
191	A	223	GLY	0	0.005	0.009	24.824	0.379	0.379	0.000	0.000	0.000	0.000
192	A	224	ALA	0	-0.016	0.002	25.861	0.193	0.193	0.000	0.000	0.000	0.000
193	A	225	LEU	0	0.037	-0.002	26.332	0.056	0.056	0.000	0.000	0.000	0.000
194	A	226	LEU	0	0.017	0.022	20.379	0.222	0.222	0.000	0.000	0.000	0.000
195	A	227	ARG	1	0.930	0.981	23.353	-9.876	-9.876	0.000	0.000	0.000	0.000
196	A	228	PHE	0	-0.025	-0.011	25.459	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	229	ALA	0	-0.001	-0.005	22.891	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	230	CYS	0	-0.013	0.023	21.176	0.360	0.360	0.000	0.000	0.000	0.000
199	A	231	GLU	-1	-0.767	-0.853	23.329	9.711	9.711	0.000	0.000	0.000	0.000
200	A	232	ALA	0	0.023	0.000	26.806	-0.326	-0.326	0.000	0.000	0.000	0.000
201	A	233	GLY	0	0.064	0.028	25.019	-0.248	-0.248	0.000	0.000	0.000	0.000
202	A	234	ALA	0	0.021	0.013	26.063	-0.235	-0.235	0.000	0.000	0.000	0.000
203	A	235	ILE	0	-0.102	-0.045	28.084	-0.386	-0.386	0.000	0.000	0.000	0.000
204	A	236	ILE	0	0.021	0.002	27.825	-0.352	-0.352	0.000	0.000	0.000	0.000
205	A	237	ALA	0	0.017	0.016	27.775	-0.255	-0.255	0.000	0.000	0.000	0.000
206	A	238	GLY	0	-0.083	-0.034	29.934	-0.227	-0.227	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.004	-0.021	28.673	-0.140	-0.140	0.000	0.000	0.000	0.000
208	A	240	ASN	0	-0.013	-0.006	31.248	-0.230	-0.230	0.000	0.000	0.000	0.000
209	A	241	GLN	0	0.044	-0.009	31.814	0.242	0.242	0.000	0.000	0.000	0.000
210	A	242	ALA	0	-0.003	0.007	31.042	0.155	0.155	0.000	0.000	0.000	0.000
211	A	243	GLU	-1	-0.783	-0.844	26.502	11.146	11.146	0.000	0.000	0.000	0.000
212	A	244	ARG	1	0.903	0.923	27.098	-8.894	-8.894	0.000	0.000	0.000	0.000
213	A	245	GLN	0	-0.032	-0.025	28.136	0.354	0.354	0.000	0.000	0.000	0.000
214	A	246	ARG	1	0.893	0.951	23.299	-11.549	-11.549	0.000	0.000	0.000	0.000
215	A	247	LEU	0	0.038	0.013	21.660	0.432	0.432	0.000	0.000	0.000	0.000
216	A	248	ARG	1	0.866	0.943	23.721	-9.487	-9.487	0.000	0.000	0.000	0.000
217	A	249	LEU	0	-0.023	-0.009	24.837	0.222	0.222	0.000	0.000	0.000	0.000
218	A	250	PHE	0	0.007	-0.005	15.927	0.226	0.226	0.000	0.000	0.000	0.000
219	A	251	GLY	0	0.046	-0.006	20.484	0.542	0.542	0.000	0.000	0.000	0.000
220	A	252	GLU	-1	-0.919	-0.982	22.309	10.643	10.643	0.000	0.000	0.000	0.000
221	A	253	LYS	1	0.794	0.894	19.275	-12.426	-12.426	0.000	0.000	0.000	0.000
222	A	254	ILE	0	0.014	0.015	15.967	0.531	0.531	0.000	0.000	0.000	0.000
223	A	255	GLY	0	-0.016	-0.008	18.810	0.320	0.320	0.000	0.000	0.000	0.000
224	A	256	LEU	0	-0.032	-0.017	21.505	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	257	SER	0	0.009	-0.014	16.112	0.234	0.234	0.000	0.000	0.000	0.000
226	A	258	PHE	0	-0.015	-0.024	17.883	0.436	0.436	0.000	0.000	0.000	0.000
227	A	259	GLN	0	-0.009	0.000	18.819	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	260	LEU	0	-0.002	-0.001	19.480	-0.195	-0.195	0.000	0.000	0.000	0.000
229	A	261	ALA	0	0.027	0.011	15.716	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	262	ASP	-1	-0.924	-0.956	17.580	14.719	14.719	0.000	0.000	0.000	0.000
231	A	263	ASP	-1	-0.789	-0.890	19.860	11.702	11.702	0.000	0.000	0.000	0.000
232	A	264	LEU	0	-0.085	-0.058	18.211	-0.369	-0.369	0.000	0.000	0.000	0.000
233	A	265	LEU	0	-0.036	-0.005	15.058	0.119	0.119	0.000	0.000	0.000	0.000
234	A	266	ASP	-1	-0.877	-0.881	19.089	12.736	12.736	0.000	0.000	0.000	0.000
235	A	267	LEU	0	-0.156	-0.058	22.692	-0.506	-0.506	0.000	0.000	0.000	0.000
236	A	268	THR	0	-0.121	-0.117	19.261	-0.051	-0.051	0.000	0.000	0.000	0.000
237	A	286	LYS	1	1.012	0.992	30.212	-10.034	-10.034	0.000	0.000	0.000	0.000
238	A	287	GLY	0	-0.014	-0.006	31.510	0.048	0.048	0.000	0.000	0.000	0.000
239	A	288	THR	0	0.002	0.011	25.979	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	289	LEU	0	0.035	0.002	25.460	-0.203	-0.203	0.000	0.000	0.000	0.000
241	A	290	VAL	0	0.060	0.024	22.691	-0.135	-0.135	0.000	0.000	0.000	0.000
242	A	291	ALA	0	-0.069	-0.026	25.490	-0.133	-0.133	0.000	0.000	0.000	0.000
243	A	292	LEU	0	-0.031	-0.013	28.984	-0.236	-0.236	0.000	0.000	0.000	0.000
244	A	293	ARG	1	0.812	0.890	26.726	-10.185	-10.185	0.000	0.000	0.000	0.000
245	A	294	GLY	0	0.013	0.017	26.549	0.013	0.013	0.000	0.000	0.000	0.000
246	A	295	GLU	-1	-0.789	-0.893	20.290	14.561	14.561	0.000	0.000	0.000	0.000
247	A	296	ALA	0	-0.013	-0.014	21.189	0.528	0.528	0.000	0.000	0.000	0.000
248	A	297	TRP	0	0.018	0.010	21.399	0.392	0.392	0.000	0.000	0.000	0.000
249	A	298	ALA	0	0.023	0.010	21.451	0.226	0.226	0.000	0.000	0.000	0.000
250	A	299	ARG	1	0.862	0.904	16.248	-15.739	-15.739	0.000	0.000	0.000	0.000
251	A	300	GLU	-1	-0.871	-0.917	16.845	15.352	15.352	0.000	0.000	0.000	0.000
252	A	301	LYS	1	0.763	0.869	18.573	-12.187	-12.187	0.000	0.000	0.000	0.000
253	A	302	LEU	0	0.000	0.001	15.327	0.011	0.011	0.000	0.000	0.000	0.000
254	A	303	GLN	0	-0.058	-0.027	13.665	1.672	1.672	0.000	0.000	0.000	0.000
255	A	304	GLU	-1	-0.796	-0.887	15.183	12.891	12.891	0.000	0.000	0.000	0.000
256	A	305	GLN	0	0.047	0.032	17.759	0.306	0.306	0.000	0.000	0.000	0.000
257	A	306	VAL	0	0.029	0.023	11.133	0.107	0.107	0.000	0.000	0.000	0.000
258	A	307	ALA	0	-0.015	0.007	14.611	0.347	0.347	0.000	0.000	0.000	0.000
259	A	308	GLU	-1	-0.802	-0.901	15.766	12.411	12.411	0.000	0.000	0.000	0.000
260	A	309	ALA	0	-0.026	-0.016	15.860	-0.428	-0.428	0.000	0.000	0.000	0.000
261	A	310	SER	0	-0.031	-0.051	13.538	0.336	0.336	0.000	0.000	0.000	0.000
262	A	311	GLU	-1	-0.961	-0.968	15.715	12.838	12.838	0.000	0.000	0.000	0.000
263	A	312	LEU	0	-0.058	-0.022	18.923	-0.650	-0.650	0.000	0.000	0.000	0.000
264	A	313	LEU	0	0.002	0.005	16.736	-0.647	-0.647	0.000	0.000	0.000	0.000
265	A	314	ALA	0	0.055	0.035	18.016	0.182	0.182	0.000	0.000	0.000	0.000
266	A	315	PRO	0	-0.059	-0.032	19.030	0.002	0.002	0.000	0.000	0.000	0.000
267	A	316	TYR	0	-0.098	-0.066	19.465	-0.285	-0.285	0.000	0.000	0.000	0.000
268	A	317	GLY	0	0.030	0.011	17.799	0.095	0.095	0.000	0.000	0.000	0.000
269	A	318	GLU	-1	-0.870	-0.953	13.524	19.798	19.798	0.000	0.000	0.000	0.000
270	A	319	LYS	1	0.834	0.937	14.755	-12.752	-12.752	0.000	0.000	0.000	0.000
271	A	320	ALA	0	0.029	0.016	16.005	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	321	ALA	0	-0.020	0.001	10.727	0.802	0.802	0.000	0.000	0.000	0.000
273	A	322	ILE	0	0.006	0.002	10.882	1.791	1.791	0.000	0.000	0.000	0.000
274	A	323	LEU	0	0.024	0.008	12.176	0.749	0.749	0.000	0.000	0.000	0.000
275	A	324	ILE	0	0.022	0.009	10.444	0.097	0.097	0.000	0.000	0.000	0.000
276	A	325	ALA	0	-0.047	-0.021	7.910	0.937	0.937	0.000	0.000	0.000	0.000
277	A	326	ALA	0	0.019	0.003	9.211	1.156	1.156	0.000	0.000	0.000	0.000
278	A	327	ALA	0	0.010	0.004	11.927	-0.248	-0.248	0.000	0.000	0.000	0.000
279	A	328	ARG	1	0.814	0.886	3.145	-39.974	-39.449	0.034	-0.232	-0.326	0.001
280	A	329	PHE	0	-0.004	-0.011	7.711	0.342	0.342	0.000	0.000	0.000	0.000
281	A	330	ILE	0	-0.059	-0.028	9.480	-0.661	-0.661	0.000	0.000	0.000	0.000
282	A	331	ALA	0	0.001	0.006	12.043	-0.666	-0.666	0.000	0.000	0.000	0.000
283	A	332	GLU	-1	-0.863	-0.899	6.266	32.625	32.625	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ASP)