FMO DATABASE

FMODB ID: 7216K

Calculation Name: 2HOI-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2HOI

Chain ID: A

ChEMBL ID:
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UniProt ID: P06956

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	OptAll
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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4501770.205556
FMO2-HF: Nuclear repulsion	4373147.011001
FMO2-HF: Total energy	-128623.194555
FMO2-MP2: Total energy	-128993.831916

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:20:SER)

Summations of interaction energy for fragment #1(A:20:SER)

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.
-34.588	-37.428	23.791	-10.799	-10.151	-0.051

Interaction energy analysis for fragmet #1(A:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.009

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	22	GLU	-1	-0.765	-0.883	1.884	-23.326	-27.494	18.153	-7.838	-6.147	-0.077
4	A	23	VAL	0	-0.022	-0.004	2.689	1.789	2.885	0.336	-0.441	-0.991	0.001
5	A	24	ARG	1	0.824	0.864	1.952	-14.717	-14.485	5.302	-2.520	-3.013	0.025
6	A	25	LYS	1	0.873	0.921	6.001	1.351	1.351	0.000	0.000	0.000	0.000
7	A	26	ASN	0	-0.028	-0.024	7.242	0.466	0.466	0.000	0.000	0.000	0.000
8	A	27	LEU	0	-0.023	-0.017	6.874	0.276	0.276	0.000	0.000	0.000	0.000
9	A	28	MET	0	0.001	-0.002	10.010	0.131	0.131	0.000	0.000	0.000	0.000
10	A	29	ASP	-1	-0.790	-0.847	12.023	-0.600	-0.600	0.000	0.000	0.000	0.000
11	A	30	MET	0	-0.056	-0.019	12.441	0.076	0.076	0.000	0.000	0.000	0.000
12	A	31	PHE	0	0.008	0.005	14.137	0.058	0.058	0.000	0.000	0.000	0.000
13	A	32	ARG	1	0.797	0.863	15.764	0.355	0.355	0.000	0.000	0.000	0.000
14	A	33	ASP	-1	-0.808	-0.869	17.744	-0.234	-0.234	0.000	0.000	0.000	0.000
15	A	34	ARG	1	0.889	0.933	18.724	0.020	0.020	0.000	0.000	0.000	0.000
16	A	35	GLN	0	-0.002	-0.009	20.462	0.005	0.005	0.000	0.000	0.000	0.000
17	A	36	ALA	0	-0.008	0.018	20.761	0.003	0.003	0.000	0.000	0.000	0.000
18	A	37	PHE	0	-0.033	-0.023	18.079	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	38	SER	0	0.014	0.012	23.393	0.016	0.016	0.000	0.000	0.000	0.000
20	A	39	GLU	-1	-0.764	-0.894	24.128	0.003	0.003	0.000	0.000	0.000	0.000
21	A	40	HIS	0	-0.029	-0.012	25.557	0.013	0.013	0.000	0.000	0.000	0.000
22	A	41	THR	0	0.009	0.002	21.910	0.007	0.007	0.000	0.000	0.000	0.000
23	A	42	TRP	0	0.030	0.016	16.203	0.012	0.012	0.000	0.000	0.000	0.000
24	A	43	LYS	1	0.849	0.910	21.523	0.000	0.000	0.000	0.000	0.000	0.000
25	A	44	MET	0	-0.031	-0.014	23.706	0.015	0.015	0.000	0.000	0.000	0.000
26	A	45	LEU	0	0.018	0.019	16.074	0.012	0.012	0.000	0.000	0.000	0.000
27	A	46	LEU	0	0.047	0.017	17.939	0.017	0.017	0.000	0.000	0.000	0.000
28	A	47	SER	0	-0.051	-0.040	20.125	0.023	0.023	0.000	0.000	0.000	0.000
29	A	48	VAL	0	-0.026	-0.001	19.727	0.008	0.008	0.000	0.000	0.000	0.000
30	A	49	CYS	0	-0.022	-0.012	16.531	0.006	0.006	0.000	0.000	0.000	0.000
31	A	50	ARG	1	0.943	0.987	18.378	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	51	SER	0	-0.007	0.005	20.699	0.011	0.011	0.000	0.000	0.000	0.000
33	A	52	TRP	0	-0.012	-0.021	14.633	0.000	0.000	0.000	0.000	0.000	0.000
34	A	53	ALA	0	0.065	0.030	16.155	0.009	0.009	0.000	0.000	0.000	0.000
35	A	54	ALA	0	-0.023	-0.004	17.603	0.015	0.015	0.000	0.000	0.000	0.000
36	A	55	TRP	0	0.031	0.010	20.159	0.004	0.004	0.000	0.000	0.000	0.000
37	A	56	CYS	0	-0.011	0.000	16.854	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	57	LYS	1	0.959	0.989	18.475	-0.169	-0.169	0.000	0.000	0.000	0.000
39	A	58	LEU	0	-0.087	-0.048	19.469	0.002	0.002	0.000	0.000	0.000	0.000
40	A	59	ASN	0	-0.049	-0.025	21.713	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	60	ASN	0	-0.018	-0.001	19.356	0.009	0.009	0.000	0.000	0.000	0.000
42	A	61	ARG	1	0.783	0.879	17.502	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	62	LYS	1	0.869	0.915	11.813	-0.251	-0.251	0.000	0.000	0.000	0.000
44	A	63	TRP	0	0.036	-0.002	11.336	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	64	PHE	0	-0.036	-0.008	5.872	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	65	PRO	0	0.043	0.005	7.033	0.038	0.038	0.000	0.000	0.000	0.000
47	A	66	ALA	0	-0.024	0.000	9.698	0.032	0.032	0.000	0.000	0.000	0.000
48	A	67	GLU	-1	-0.793	-0.876	12.882	0.206	0.206	0.000	0.000	0.000	0.000
49	A	68	PRO	0	0.003	-0.020	15.222	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.781	-0.880	18.597	0.026	0.026	0.000	0.000	0.000	0.000
51	A	70	ASP	-1	-0.767	-0.870	17.071	0.140	0.140	0.000	0.000	0.000	0.000
52	A	71	VAL	0	-0.038	-0.029	17.341	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	72	ARG	1	0.750	0.846	20.085	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.754	-0.851	23.149	0.063	0.063	0.000	0.000	0.000	0.000
55	A	74	TYR	0	-0.028	-0.012	21.792	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.037	-0.036	22.894	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	76	LEU	0	0.032	0.019	25.566	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	77	TYR	0	0.023	0.032	25.310	0.000	0.000	0.000	0.000	0.000	0.000
59	A	78	LEU	0	-0.073	-0.038	24.565	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	79	GLN	0	-0.023	-0.035	28.647	0.000	0.000	0.000	0.000	0.000	0.000
61	A	80	ALA	0	0.013	0.013	31.452	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	81	ARG	1	0.866	0.938	28.436	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	82	GLY	0	0.042	0.027	32.975	0.000	0.000	0.000	0.000	0.000	0.000
64	A	83	LEU	0	-0.110	-0.052	29.017	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	84	ALA	0	0.036	0.018	32.825	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	85	VAL	0	0.072	0.021	31.692	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.905	0.944	30.333	0.032	0.032	0.000	0.000	0.000	0.000
68	A	87	THR	0	-0.006	-0.003	28.624	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	88	ILE	0	0.046	0.030	26.873	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	89	GLN	0	0.016	-0.009	25.560	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	90	GLN	0	-0.023	0.005	24.284	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	91	HIS	0	0.018	-0.004	22.850	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	92	LEU	0	0.045	0.026	20.291	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	93	GLY	0	-0.018	-0.008	20.211	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	94	GLN	0	-0.017	-0.022	19.292	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	95	LEU	0	0.035	0.028	16.288	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	96	ASN	0	0.017	0.005	15.303	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	97	MET	0	-0.038	-0.011	15.924	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	98	LEU	0	0.053	0.023	11.637	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	99	HIS	0	0.018	0.024	11.055	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	100	ARG	1	0.971	0.978	11.098	0.196	0.196	0.000	0.000	0.000	0.000
82	A	101	ARG	1	0.885	0.932	12.614	0.268	0.268	0.000	0.000	0.000	0.000
83	A	102	SER	0	0.024	0.008	7.519	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	103	GLY	0	-0.001	0.020	7.234	-0.497	-0.497	0.000	0.000	0.000	0.000
85	A	104	LEU	0	-0.021	-0.004	5.811	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	105	PRO	0	0.030	0.001	9.274	0.045	0.045	0.000	0.000	0.000	0.000
87	A	106	ARG	1	0.830	0.910	12.570	0.245	0.245	0.000	0.000	0.000	0.000
88	A	107	PRO	0	0.070	0.030	14.829	0.013	0.013	0.000	0.000	0.000	0.000
89	A	108	SER	0	-0.021	-0.020	17.581	0.014	0.014	0.000	0.000	0.000	0.000
90	A	109	ASP	-1	-0.823	-0.880	17.980	-0.192	-0.192	0.000	0.000	0.000	0.000
91	A	110	SER	0	-0.020	-0.009	18.923	0.011	0.011	0.000	0.000	0.000	0.000
92	A	111	ASN	0	0.054	0.005	20.634	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	112	ALA	0	0.045	0.031	22.161	0.002	0.002	0.000	0.000	0.000	0.000
94	A	113	VAL	0	0.019	0.005	20.493	0.004	0.004	0.000	0.000	0.000	0.000
95	A	114	SER	0	-0.001	0.004	23.689	0.003	0.003	0.000	0.000	0.000	0.000
96	A	115	LEU	0	0.006	-0.006	25.924	0.002	0.002	0.000	0.000	0.000	0.000
97	A	116	VAL	0	0.016	0.019	25.770	0.002	0.002	0.000	0.000	0.000	0.000
98	A	117	MET	0	-0.001	0.005	25.703	0.004	0.004	0.000	0.000	0.000	0.000
99	A	118	ARG	1	0.889	0.943	28.615	0.041	0.041	0.000	0.000	0.000	0.000
100	A	119	ARG	1	0.842	0.892	31.558	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	120	ILE	0	0.011	0.008	28.562	0.000	0.000	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.872	0.936	30.552	0.037	0.037	0.000	0.000	0.000	0.000
103	A	122	LYS	1	0.805	0.894	34.022	0.012	0.012	0.000	0.000	0.000	0.000
104	A	123	GLU	-1	-0.709	-0.820	35.087	0.006	0.006	0.000	0.000	0.000	0.000
105	A	124	ASN	0	-0.002	-0.014	34.343	0.003	0.003	0.000	0.000	0.000	0.000
106	A	125	VAL	0	-0.042	-0.022	37.537	0.000	0.000	0.000	0.000	0.000	0.000
107	A	126	ASP	-1	-0.794	-0.868	39.924	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	127	ALA	0	-0.031	-0.008	40.311	0.001	0.001	0.000	0.000	0.000	0.000
109	A	128	GLY	0	0.026	0.027	42.321	0.001	0.001	0.000	0.000	0.000	0.000
110	A	129	GLU	-1	-0.837	-0.909	35.944	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	130	ARG	1	0.925	0.956	40.427	0.007	0.007	0.000	0.000	0.000	0.000
112	A	131	ALA	0	-0.015	-0.017	38.358	0.002	0.002	0.000	0.000	0.000	0.000
113	A	132	LYS	1	0.862	0.938	39.699	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	133	GLN	0	-0.032	-0.036	40.280	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	134	ALA	0	-0.043	-0.027	42.396	0.002	0.002	0.000	0.000	0.000	0.000
116	A	135	LEU	0	0.049	0.038	44.162	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	136	ALA	0	0.041	0.029	47.840	0.000	0.000	0.000	0.000	0.000	0.000
118	A	137	PHE	0	-0.002	0.001	50.058	0.001	0.001	0.000	0.000	0.000	0.000
119	A	138	GLU	-1	-0.703	-0.827	52.005	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	139	ARG	1	0.838	0.891	54.733	0.012	0.012	0.000	0.000	0.000	0.000
121	A	140	THR	0	0.058	0.023	57.736	0.000	0.000	0.000	0.000	0.000	0.000
122	A	141	ASP	-1	-0.830	-0.918	55.331	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	142	PHE	0	-0.023	-0.014	55.715	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	ASP	-1	-0.771	-0.853	57.246	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	144	GLN	0	0.012	0.019	58.811	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	VAL	0	-0.027	-0.027	55.693	0.001	0.001	0.000	0.000	0.000	0.000
127	A	146	ARG	1	0.826	0.902	59.034	0.009	0.009	0.000	0.000	0.000	0.000
128	A	147	SER	0	0.030	0.027	61.120	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	LEU	0	-0.003	-0.006	60.893	0.001	0.001	0.000	0.000	0.000	0.000
130	A	149	MET	0	-0.053	-0.023	58.470	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.937	-0.970	62.005	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	151	ASN	0	0.014	0.010	63.655	0.000	0.000	0.000	0.000	0.000	0.000
133	A	152	SER	0	-0.056	-0.038	61.254	0.001	0.001	0.000	0.000	0.000	0.000
134	A	153	ASP	-1	-0.813	-0.898	62.863	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	154	ARG	1	0.804	0.896	57.455	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	155	CYS	0	0.020	0.007	56.846	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	156	GLN	0	-0.018	-0.022	51.499	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.738	-0.834	54.818	0.003	0.003	0.000	0.000	0.000	0.000
139	A	158	ILE	0	0.052	0.045	56.939	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	159	ARG	1	0.799	0.902	50.222	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	160	ASN	0	-0.003	-0.002	52.129	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	161	LEU	0	0.064	0.033	53.214	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	162	ALA	0	0.008	0.011	54.297	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	PHE	0	-0.043	-0.025	46.056	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	164	LEU	0	-0.014	-0.007	50.197	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.045	0.019	51.988	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	ILE	0	0.009	-0.002	48.690	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	167	ALA	0	-0.034	-0.008	47.805	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	168	TYR	0	-0.080	-0.061	48.769	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	169	ASN	0	0.016	0.005	51.514	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	THR	0	-0.003	-0.010	48.483	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	171	LEU	0	0.018	0.024	46.585	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	172	LEU	0	0.024	0.029	43.652	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	173	ARG	1	0.842	0.896	38.249	0.042	0.042	0.000	0.000	0.000	0.000
155	A	174	ILE	0	0.027	0.019	39.770	0.000	0.000	0.000	0.000	0.000	0.000
156	A	175	ALA	0	-0.015	-0.019	36.965	0.001	0.001	0.000	0.000	0.000	0.000
157	A	176	GLU	-1	-0.844	-0.904	39.056	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	177	ILE	0	0.047	0.024	41.097	0.001	0.001	0.000	0.000	0.000	0.000
159	A	178	ALA	0	-0.028	-0.019	40.697	0.001	0.001	0.000	0.000	0.000	0.000
160	A	179	ARG	1	0.776	0.878	37.454	0.034	0.034	0.000	0.000	0.000	0.000
161	A	180	ILE	0	0.027	0.039	41.942	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	181	ARG	1	0.793	0.885	41.249	0.018	0.018	0.000	0.000	0.000	0.000
163	A	182	VAL	0	0.020	0.007	47.273	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	183	LYS	1	0.895	0.936	44.964	0.022	0.022	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.877	-0.921	45.708	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	185	ILE	0	-0.075	-0.032	49.045	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	186	SER	0	0.019	0.014	52.479	0.000	0.000	0.000	0.000	0.000	0.000
168	A	187	ARG	1	0.780	0.852	55.670	0.015	0.015	0.000	0.000	0.000	0.000
169	A	188	THR	0	0.000	0.006	58.120	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	ASP	-1	-0.815	-0.913	60.314	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	190	GLY	0	-0.018	0.005	63.150	0.001	0.001	0.000	0.000	0.000	0.000
172	A	191	GLY	0	0.021	0.001	63.873	0.001	0.001	0.000	0.000	0.000	0.000
173	A	192	ARG	1	0.873	0.943	59.131	0.019	0.019	0.000	0.000	0.000	0.000
174	A	193	MET	0	0.018	0.015	55.831	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	194	LEU	0	-0.011	-0.001	52.651	0.000	0.000	0.000	0.000	0.000	0.000
176	A	195	ILE	0	-0.024	-0.002	48.167	0.001	0.001	0.000	0.000	0.000	0.000
177	A	196	HIS	0	0.095	0.044	44.893	0.000	0.000	0.000	0.000	0.000	0.000
178	A	197	ILE	0	-0.058	-0.032	42.171	0.001	0.001	0.000	0.000	0.000	0.000
179	A	198	GLY	0	0.051	0.029	43.071	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.911	0.953	32.172	0.046	0.046	0.000	0.000	0.000	0.000
181	A	200	THR	0	0.031	0.020	38.594	0.003	0.003	0.000	0.000	0.000	0.000
182	A	201	ALA	0	-0.043	-0.025	36.502	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	202	THR	0	-0.046	-0.038	34.163	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	203	LEU	0	0.047	0.033	34.051	0.004	0.004	0.000	0.000	0.000	0.000
185	A	204	VAL	0	0.053	0.028	36.417	0.003	0.003	0.000	0.000	0.000	0.000
186	A	205	SER	0	-0.041	-0.025	38.586	0.000	0.000	0.000	0.000	0.000	0.000
187	A	206	THR	0	0.002	-0.002	39.639	0.004	0.004	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.025	0.009	42.156	0.003	0.003	0.000	0.000	0.000	0.000
189	A	208	GLY	0	0.034	0.039	44.060	0.003	0.003	0.000	0.000	0.000	0.000
190	A	209	VAL	0	0.004	-0.010	43.849	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	210	GLU	-1	-0.906	-0.949	45.961	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	211	LYS	1	0.834	0.920	46.158	0.031	0.031	0.000	0.000	0.000	0.000
193	A	212	ALA	0	0.061	0.042	50.429	0.001	0.001	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.022	-0.009	52.680	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	SER	0	0.011	-0.005	55.999	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	LEU	0	0.037	0.011	59.227	0.000	0.000	0.000	0.000	0.000	0.000
197	A	216	GLY	0	0.021	0.021	61.767	0.001	0.001	0.000	0.000	0.000	0.000
198	A	217	VAL	0	0.015	-0.002	54.705	0.001	0.001	0.000	0.000	0.000	0.000
199	A	218	THR	0	-0.016	-0.017	57.725	0.000	0.000	0.000	0.000	0.000	0.000
200	A	219	LYS	1	0.893	0.944	59.139	0.011	0.011	0.000	0.000	0.000	0.000
201	A	220	LEU	0	-0.021	0.005	57.351	0.001	0.001	0.000	0.000	0.000	0.000
202	A	221	VAL	0	0.019	-0.001	54.247	0.001	0.001	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.763	-0.867	56.817	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	223	ARG	1	0.848	0.912	59.892	0.003	0.003	0.000	0.000	0.000	0.000
205	A	224	TRP	0	0.040	-0.013	51.675	0.002	0.002	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.024	-0.005	54.992	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	SER	0	-0.057	-0.035	57.240	0.001	0.001	0.000	0.000	0.000	0.000
208	A	227	VAL	0	0.010	0.012	58.192	0.001	0.001	0.000	0.000	0.000	0.000
209	A	228	SER	0	-0.064	-0.063	54.526	0.001	0.001	0.000	0.000	0.000	0.000
210	A	229	GLY	0	0.076	0.047	55.509	0.001	0.001	0.000	0.000	0.000	0.000
211	A	230	VAL	0	-0.062	-0.041	51.604	0.000	0.000	0.000	0.000	0.000	0.000
212	A	231	ALA	0	-0.003	-0.013	53.045	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	232	ASP	-1	-0.890	-0.929	55.499	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	233	ASP	-1	-0.791	-0.882	49.953	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	234	PRO	0	0.034	0.019	51.679	0.000	0.000	0.000	0.000	0.000	0.000
216	A	235	ASN	0	-0.056	-0.037	46.783	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	236	ASN	0	-0.009	-0.008	46.725	0.001	0.001	0.000	0.000	0.000	0.000
218	A	237	TYR	0	-0.055	-0.041	39.891	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	238	LEU	0	0.001	0.009	46.723	0.002	0.002	0.000	0.000	0.000	0.000
220	A	239	PHE	0	0.010	0.007	46.927	0.002	0.002	0.000	0.000	0.000	0.000
221	A	240	CYS	0	0.001	0.018	46.677	0.000	0.000	0.000	0.000	0.000	0.000
222	A	241	ARG	1	0.970	0.977	44.071	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	242	VAL	0	0.046	0.019	48.846	0.000	0.000	0.000	0.000	0.000	0.000
224	A	243	ARG	1	0.929	0.972	48.679	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	244	LYS	1	0.992	0.977	53.439	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	245	ASN	0	0.019	0.012	55.880	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	GLY	0	0.036	0.024	57.420	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	247	VAL	0	0.019	0.019	55.471	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	248	ALA	0	0.025	0.005	53.482	0.001	0.001	0.000	0.000	0.000	0.000
230	A	249	ALA	0	-0.037	-0.023	49.944	0.001	0.001	0.000	0.000	0.000	0.000
231	A	250	PRO	0	0.015	0.007	49.269	0.000	0.000	0.000	0.000	0.000	0.000
232	A	251	SER	0	0.059	0.034	45.210	0.001	0.001	0.000	0.000	0.000	0.000
233	A	252	ALA	0	0.079	0.068	45.613	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	253	THR	0	-0.025	-0.024	41.181	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	254	SER	0	-0.023	-0.012	40.444	0.002	0.002	0.000	0.000	0.000	0.000
236	A	255	GLN	0	0.007	0.020	38.968	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	256	LEU	0	-0.016	0.005	42.147	0.003	0.003	0.000	0.000	0.000	0.000
238	A	257	SER	0	0.004	-0.004	39.194	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	258	THR	0	0.067	0.014	36.879	0.001	0.001	0.000	0.000	0.000	0.000
240	A	259	ARG	1	0.924	0.950	38.687	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	260	ALA	0	0.010	0.008	40.578	0.001	0.001	0.000	0.000	0.000	0.000
242	A	261	LEU	0	0.014	0.011	42.723	0.000	0.000	0.000	0.000	0.000	0.000
243	A	262	GLU	-1	-0.901	-0.948	39.820	0.001	0.001	0.000	0.000	0.000	0.000
244	A	263	GLY	0	-0.018	-0.001	44.079	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	ILE	0	-0.015	0.006	46.187	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	PHE	0	0.018	0.012	45.896	0.000	0.000	0.000	0.000	0.000	0.000
247	A	266	GLU	-1	-0.802	-0.883	45.680	0.011	0.011	0.000	0.000	0.000	0.000
248	A	267	ALA	0	-0.049	-0.033	48.695	0.001	0.001	0.000	0.000	0.000	0.000
249	A	268	THR	0	0.008	-0.013	51.502	0.000	0.000	0.000	0.000	0.000	0.000
250	A	269	HIS	0	0.022	0.009	51.115	0.001	0.001	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.878	0.920	48.622	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	271	LEU	0	-0.064	-0.017	53.907	0.001	0.001	0.000	0.000	0.000	0.000
253	A	272	ILE	0	-0.003	0.003	56.681	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	TYR	0	-0.027	-0.021	54.930	0.000	0.000	0.000	0.000	0.000	0.000
255	A	274	GLY	0	0.041	0.045	56.767	0.001	0.001	0.000	0.000	0.000	0.000
256	A	275	ALA	0	-0.060	-0.048	53.459	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	LYS	1	0.822	0.900	45.004	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	277	ASP	-1	-0.786	-0.867	49.665	0.013	0.013	0.000	0.000	0.000	0.000
259	A	278	ASP	-1	-0.916	-0.958	48.054	0.019	0.019	0.000	0.000	0.000	0.000
260	A	279	SER	0	-0.044	-0.042	46.590	0.001	0.001	0.000	0.000	0.000	0.000
261	A	280	GLY	0	-0.001	0.002	43.073	0.001	0.001	0.000	0.000	0.000	0.000
262	A	281	GLN	0	-0.007	0.007	42.141	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	282	ARG	1	0.945	0.956	34.569	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	283	TYR	0	-0.051	-0.047	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	284	LEU	0	0.045	0.048	44.997	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	285	ALA	0	0.024	0.023	47.158	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	TRP	0	-0.058	-0.020	46.939	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	SER	0	-0.014	-0.017	42.578	0.001	0.001	0.000	0.000	0.000	0.000
269	A	288	GLY	0	0.052	0.001	41.787	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	289	HIS	0	-0.019	-0.004	39.367	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	290	SER	0	-0.013	-0.009	43.507	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	291	ALA	0	0.061	0.037	47.017	0.000	0.000	0.000	0.000	0.000	0.000
273	A	292	ARG	1	0.776	0.876	41.472	0.029	0.029	0.000	0.000	0.000	0.000
274	A	293	VAL	0	-0.024	-0.013	45.030	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	294	GLY	0	0.014	0.010	47.504	0.000	0.000	0.000	0.000	0.000	0.000
276	A	295	ALA	0	0.065	0.031	50.248	0.000	0.000	0.000	0.000	0.000	0.000
277	A	296	ALA	0	-0.033	-0.020	48.137	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	297	ARG	1	0.777	0.864	49.924	0.014	0.014	0.000	0.000	0.000	0.000
279	A	298	ASP	-1	-0.727	-0.832	52.537	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.046	-0.020	50.434	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	ALA	0	0.019	0.009	52.933	0.000	0.000	0.000	0.000	0.000	0.000
282	A	301	ARG	1	0.795	0.860	54.952	0.014	0.014	0.000	0.000	0.000	0.000
283	A	302	ALA	0	-0.047	-0.013	57.924	0.001	0.001	0.000	0.000	0.000	0.000
284	A	303	GLY	0	0.012	0.015	58.313	0.000	0.000	0.000	0.000	0.000	0.000
285	A	304	VAL	0	-0.043	-0.012	53.790	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	305	SER	0	-0.019	-0.039	53.656	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	306	ILE	0	0.059	0.001	47.810	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	307	PRO	0	0.003	-0.020	48.063	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.796	-0.846	48.537	-0.031	-0.031	0.000	0.000	0.000	0.000
290	A	309	ILE	0	0.006	0.011	48.214	0.000	0.000	0.000	0.000	0.000	0.000
291	A	310	MET	0	-0.084	-0.040	44.546	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	311	GLN	0	-0.003	0.004	45.192	0.001	0.001	0.000	0.000	0.000	0.000
293	A	312	ALA	0	0.050	0.030	46.475	0.000	0.000	0.000	0.000	0.000	0.000
294	A	313	GLY	0	-0.003	-0.015	45.640	0.001	0.001	0.000	0.000	0.000	0.000
295	A	314	GLY	0	-0.041	-0.012	42.470	0.000	0.000	0.000	0.000	0.000	0.000
296	A	315	TRP	0	-0.091	-0.043	40.556	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	316	THR	0	0.035	0.005	37.404	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	317	ASN	0	0.026	0.013	36.410	0.002	0.002	0.000	0.000	0.000	0.000
299	A	318	VAL	0	0.139	0.050	39.539	0.003	0.003	0.000	0.000	0.000	0.000
300	A	319	ASN	0	-0.026	-0.016	40.088	0.005	0.005	0.000	0.000	0.000	0.000
301	A	320	ILE	0	-0.093	-0.040	37.457	0.002	0.002	0.000	0.000	0.000	0.000
302	A	321	VAL	0	0.065	0.036	41.657	0.003	0.003	0.000	0.000	0.000	0.000
303	A	322	MET	0	0.045	0.026	45.263	0.002	0.002	0.000	0.000	0.000	0.000
304	A	323	ASN	0	-0.042	-0.030	40.759	0.003	0.003	0.000	0.000	0.000	0.000
305	A	324	TYR	0	-0.019	-0.001	41.407	0.002	0.002	0.000	0.000	0.000	0.000
306	A	325	ILE	0	0.066	0.037	47.268	0.002	0.002	0.000	0.000	0.000	0.000
307	A	326	ARG	1	0.864	0.943	43.915	0.024	0.024	0.000	0.000	0.000	0.000
308	A	327	ASN	0	-0.020	-0.005	50.535	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	LEU	0	0.013	0.026	53.467	0.001	0.001	0.000	0.000	0.000	0.000
310	A	329	ASP	-1	-0.833	-0.919	55.896	-0.015	-0.015	0.000	0.000	0.000	0.000
311	A	330	SER	0	-0.045	-0.034	55.955	0.000	0.000	0.000	0.000	0.000	0.000
312	A	331	GLU	-1	-0.922	-0.952	52.405	-0.026	-0.026	0.000	0.000	0.000	0.000
313	A	332	THR	0	-0.044	-0.030	54.130	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	333	GLY	0	-0.018	-0.003	55.576	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	ALA	0	-0.035	-0.030	56.143	0.001	0.001	0.000	0.000	0.000	0.000
316	A	335	MET	0	0.016	-0.002	57.338	0.000	0.000	0.000	0.000	0.000	0.000
317	A	336	VAL	0	0.026	0.027	58.660	0.001	0.001	0.000	0.000	0.000	0.000
318	A	337	ARG	1	1.029	1.014	58.124	0.023	0.023	0.000	0.000	0.000	0.000
319	A	338	LEU	0	-0.009	-0.004	61.840	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	LEU	0	-0.066	-0.032	62.112	0.001	0.001	0.000	0.000	0.000	0.000
321	A	340	GLU	-1	-0.975	-0.974	64.650	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	341	ASP	-1	-1.043	-1.016	67.152	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:SER)