FMO DATABASE

FMODB ID: 2N43R

Calculation Name: 4WO7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WO7

Chain ID: A

ChEMBL ID:

UniProt ID: P24327

Base Structure: X-ray

Registration Date: 2023-09-22

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2969929.942066
FMO2-HF: Nuclear repulsion	2868739.190129
FMO2-HF: Total energy	-101190.751937
FMO2-MP2: Total energy	-101489.49606

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-47.892	-48.739	20.269	-9.167	-10.255	0.033

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.016

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	5	ASP	-1	-0.876	-0.954	2.509	-9.756	-6.945	3.823	-2.931	-3.704	-0.028
4	A	6	LYS	1	0.878	0.906	1.913	-39.381	-43.174	16.447	-6.227	-6.426	0.061
5	A	7	GLU	-1	-0.812	-0.872	5.099	-1.670	-1.535	-0.001	-0.009	-0.125	0.000
6	A	8	VAL	0	0.015	-0.001	7.891	0.088	0.088	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.040	-0.010	11.011	-0.117	-0.117	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.003	-0.004	13.263	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.789	0.883	15.567	-0.274	-0.274	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.016	-0.030	17.069	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.900	-0.942	19.290	0.215	0.215	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.029	-0.022	21.427	0.039	0.039	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.006	0.007	17.423	0.031	0.031	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.830	-0.880	13.475	0.343	0.343	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.005	0.014	13.097	0.081	0.081	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.022	-0.056	7.502	-0.128	-0.128	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.818	0.891	6.967	1.733	1.733	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.036	0.017	6.748	-0.201	-0.201	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.830	-0.864	7.390	0.377	0.377	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.009	0.012	10.938	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	23	TYR	0	0.012	0.003	9.569	0.058	0.058	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.017	-0.020	10.151	0.078	0.078	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.008	-0.017	12.633	0.079	0.079	0.000	0.000	0.000	0.000
24	A	26	MET	0	0.031	0.024	15.126	0.018	0.018	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.781	0.866	14.309	0.600	0.600	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.874	0.926	16.021	0.138	0.138	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.032	-0.014	19.160	0.037	0.037	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.007	-0.002	20.143	0.020	0.020	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.007	0.023	18.874	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.047	0.027	19.497	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.027	0.023	22.690	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.042	0.013	19.507	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.009	-0.004	19.325	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.014	-0.031	21.669	0.013	0.013	0.000	0.000	0.000	0.000
35	A	37	GLN	0	-0.032	-0.012	25.001	0.017	0.017	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.013	0.001	19.165	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.005	0.003	22.696	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.048	0.009	24.889	0.013	0.013	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.801	-0.906	24.434	-0.359	-0.359	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.802	0.895	21.567	0.450	0.450	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.011	0.000	27.342	0.011	0.011	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.027	-0.016	29.868	0.019	0.019	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.803	-0.912	30.159	-0.237	-0.237	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.962	1.003	29.638	0.257	0.257	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.792	0.897	32.303	0.162	0.162	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.063	-0.044	35.604	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.851	0.924	34.485	0.195	0.195	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.006	0.007	35.161	0.011	0.011	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.022	-0.032	35.448	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.818	-0.933	34.537	-0.209	-0.209	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.948	0.979	37.250	0.131	0.131	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.812	-0.871	39.209	-0.152	-0.152	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.036	0.012	33.413	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.818	-0.905	37.392	-0.145	-0.145	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.029	-0.015	39.261	0.007	0.007	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.886	0.940	38.597	0.142	0.142	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.005	0.007	35.320	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.786	0.884	38.690	0.137	0.137	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.822	-0.904	42.070	-0.120	-0.120	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.024	-0.034	36.673	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.870	0.941	39.565	0.141	0.141	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.063	-0.037	41.138	0.005	0.005	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.051	-0.019	42.226	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.022	0.003	36.950	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.070	0.032	40.377	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.880	-0.925	41.598	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.053	-0.053	37.900	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.009	-0.036	35.713	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.018	-0.014	35.405	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.027	-0.007	33.989	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.039	0.017	31.392	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.763	-0.845	30.472	-0.199	-0.199	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.897	0.950	30.083	0.156	0.156	0.000	0.000	0.000	0.000
74	A	76	GLN	0	-0.029	0.000	26.866	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.011	-0.017	25.389	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.034	0.033	25.902	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.826	0.879	28.156	0.184	0.184	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.864	-0.945	27.331	-0.263	-0.263	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.090	0.062	23.800	0.010	0.010	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.012	0.002	27.194	0.007	0.007	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.855	0.933	30.800	0.253	0.253	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.910	-0.955	25.015	-0.372	-0.372	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.001	0.005	26.082	0.007	0.007	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.009	0.011	30.203	0.012	0.012	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.828	0.915	30.815	0.258	0.258	0.000	0.000	0.000	0.000
86	A	88	TYR	0	0.023	-0.003	29.526	0.009	0.009	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.787	-0.862	31.649	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.014	-0.013	35.010	0.010	0.010	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.052	-0.022	31.591	0.010	0.010	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.007	-0.015	32.966	0.011	0.011	0.000	0.000	0.000	0.000
91	A	93	GLN	0	0.012	0.001	35.683	0.015	0.015	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.772	0.861	38.334	0.166	0.166	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.021	0.010	36.396	0.006	0.006	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.042	0.018	38.523	0.007	0.007	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.880	0.940	40.790	0.135	0.135	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.791	-0.855	41.281	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.109	-0.067	40.249	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.017	0.022	42.067	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.917	0.955	44.723	0.104	0.104	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.015	0.008	48.469	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.023	-0.037	51.545	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.769	-0.921	54.740	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.002	0.004	56.716	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.719	-0.829	51.900	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.030	-0.004	55.363	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.787	0.876	57.764	0.054	0.054	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.891	-0.939	54.708	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.025	-0.038	54.104	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	TRP	0	0.034	0.007	57.673	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.889	-0.916	61.300	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.036	0.024	59.235	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.003	0.000	58.718	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.918	0.962	61.764	0.043	0.043	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.048	-0.024	64.871	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.864	0.941	58.185	0.057	0.057	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.021	-0.009	63.606	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.782	0.888	55.584	0.067	0.067	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.012	-0.014	60.553	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.003	0.007	59.272	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	122	HIS	0	-0.052	-0.040	56.499	0.005	0.005	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.021	0.013	59.132	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.031	0.010	56.704	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.062	0.034	59.120	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.049	0.019	60.657	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.795	-0.915	62.260	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.926	0.972	66.011	0.033	0.033	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.807	0.885	69.063	0.035	0.035	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.055	0.028	62.713	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.001	0.010	65.714	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.739	-0.863	66.858	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.913	-0.915	64.908	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.029	0.019	63.161	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.838	-0.940	66.198	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.782	0.871	69.375	0.039	0.039	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.748	0.876	62.782	0.055	0.055	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.009	0.008	65.096	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.912	0.961	68.276	0.039	0.039	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.811	0.894	68.292	0.049	0.049	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.005	0.010	69.339	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.829	-0.895	64.433	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.912	0.936	59.713	0.067	0.067	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.077	0.031	60.880	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.812	-0.901	57.711	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.875	-0.912	57.130	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.014	0.010	57.948	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.005	0.002	57.273	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.786	0.863	53.148	0.076	0.076	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.848	-0.908	54.597	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.050	-0.063	57.200	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.025	0.010	56.029	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.046	-0.036	54.721	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.765	-0.864	53.198	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	155	SER	0	0.014	0.008	49.038	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.109	-0.072	50.342	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.037	0.025	52.263	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.017	-0.006	48.094	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.855	0.941	49.868	0.077	0.077	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.032	-0.006	52.204	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.058	0.009	55.030	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.867	-0.923	54.721	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.002	-0.012	54.606	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.002	0.017	55.630	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	TRP	0	-0.050	-0.051	56.556	0.005	0.005	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.005	0.000	58.019	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.021	-0.003	60.344	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.949	0.968	63.445	0.037	0.037	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.934	-0.960	64.652	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.032	0.019	61.721	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.048	-0.030	56.412	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	MET	0	0.001	0.027	57.825	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.739	-0.850	59.969	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.831	-0.901	62.270	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.100	-0.065	65.824	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.035	0.003	61.701	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.033	-0.015	64.077	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.868	0.907	65.598	0.035	0.035	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.025	-0.006	68.107	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.033	0.011	65.427	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	PHE	0	-0.017	-0.031	64.905	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.847	0.931	69.317	0.036	0.036	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.000	0.042	67.975	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.954	0.964	71.721	0.038	0.038	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.029	-0.055	67.949	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.049	-0.022	68.005	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.931	-0.945	69.001	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.015	-0.026	67.103	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.029	-0.019	68.640	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.876	-0.930	69.771	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	191	PRO	0	-0.036	-0.030	68.208	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.012	0.016	66.924	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.796	0.899	64.780	0.038	0.038	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.003	-0.017	62.583	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	GLN	0	-0.002	-0.027	61.194	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	TYR	0	-0.010	-0.002	57.625	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.027	0.019	60.092	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	198	TYR	0	-0.050	-0.023	62.603	0.003	0.003	0.000	0.000	0.000	0.000
197	A	199	HIS	0	0.039	0.017	59.845	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.014	0.037	64.018	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.010	-0.013	63.750	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.945	0.972	63.058	0.058	0.058	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.817	0.908	63.950	0.042	0.042	0.000	0.000	0.000	0.000
202	A	204	THR	0	0.031	-0.005	61.246	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.871	-0.932	60.861	-0.061	-0.061	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.813	-0.875	65.555	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.834	0.910	64.015	0.050	0.050	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.004	0.005	65.731	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.800	0.888	67.964	0.047	0.047	0.000	0.000	0.000	0.000
208	A	210	TYR	0	0.034	0.026	61.063	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.821	-0.936	64.839	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.849	-0.911	65.212	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	213	MET	0	-0.008	0.008	61.682	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.801	0.914	60.442	0.057	0.057	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.965	0.976	58.723	0.063	0.063	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.837	-0.918	57.206	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.017	0.008	56.421	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.844	0.933	54.167	0.072	0.072	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.002	-0.003	52.687	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.716	-0.816	51.630	-0.074	-0.074	0.000	0.000	0.000	0.000
219	A	221	VAL	0	0.002	0.002	51.426	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.045	-0.026	46.796	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.925	-0.970	47.318	-0.100	-0.100	0.000	0.000	0.000	0.000
222	A	224	GLN	0	0.011	0.011	46.723	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.839	0.904	45.579	0.086	0.086	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.055	-0.028	42.690	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	227	ASN	0	-0.027	-0.019	42.177	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.815	-0.883	41.929	-0.111	-0.111	0.000	0.000	0.000	0.000
227	A	229	ASN	0	0.017	-0.010	34.523	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	230	ALA	0	-0.013	0.000	37.603	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.028	0.008	39.043	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.018	-0.008	36.708	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	233	GLN	0	0.015	0.003	32.377	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.897	-0.924	35.737	-0.118	-0.118	0.000	0.000	0.000	0.000
233	A	235	ALA	0	-0.047	-0.029	38.112	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.039	0.011	32.755	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	237	GLN	0	0.027	-0.002	30.252	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.824	0.910	34.507	0.118	0.118	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.055	-0.006	34.373	0.003	0.003	0.000	0.000	0.000	0.000
238	A	240	MET	0	-0.017	0.015	28.611	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.861	0.912	31.946	0.161	0.161	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.788	0.899	34.106	0.153	0.153	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.007	-0.002	30.585	0.001	0.001	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.895	-0.938	29.068	-0.241	-0.241	0.000	0.000	0.000	0.000
243	A	245	ILE	0	-0.032	-0.014	25.520	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.843	-0.907	23.351	-0.300	-0.300	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.035	-0.018	20.303	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.834	0.890	17.642	0.374	0.374	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.808	-0.895	14.938	-0.587	-0.587	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.990	0.967	17.325	0.244	0.244	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.876	-0.916	16.188	-0.319	-0.319	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.016	0.005	17.774	0.016	0.016	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.934	0.992	20.698	0.286	0.286	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.857	-0.932	23.138	-0.175	-0.175	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.040	-0.028	23.464	0.017	0.017	0.000	0.000	0.000	0.000
254	A	256	PHE	0	0.009	0.009	23.743	0.006	0.006	0.000	0.000	0.000	0.000
255	A	257	ASN	0	-0.084	-0.031	28.659	0.013	0.013	0.000	0.000	0.000	0.000
256	A	258	THR	0	0.024	0.029	30.393	0.014	0.014	0.000	0.000	0.000	0.000
257	A	259	SER	0	0.012	0.015	32.066	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)