FMO DATABASE

FMODB ID: 98L62

Calculation Name: 2H2W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H2W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZY3

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	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	295
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4742012.858826
FMO2-HF: Nuclear repulsion	4622564.492134
FMO2-HF: Total energy	-119448.366692
FMO2-MP2: Total energy	-119803.590703

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-9.516	-0.197	1.572	-4.204	-6.686	-0.01

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.039

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	4	ASN	0	-0.020	-0.026	3.795	-2.234	0.527	-0.020	-1.428	-1.313	0.006
4	A	5	VAL	0	0.035	0.011	5.864	0.184	0.184	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.048	0.022	9.169	0.105	0.105	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.029	0.003	12.097	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.026	-0.027	12.914	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.037	0.032	11.363	0.025	0.025	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.009	-0.007	12.794	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.061	0.023	10.809	0.015	0.015	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.019	0.036	8.251	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.901	0.942	9.499	0.264	0.264	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.044	-0.021	12.258	0.036	0.036	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.030	0.009	7.565	0.028	0.028	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.018	0.016	8.562	0.013	0.013	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.871	0.933	9.488	0.241	0.241	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.845	-0.886	10.452	-0.383	-0.383	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.027	-0.001	9.162	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.004	0.003	4.544	-0.149	-0.038	-0.001	-0.004	-0.106	0.000
20	A	21	PHE	0	-0.038	-0.016	4.200	-0.141	0.059	-0.001	-0.031	-0.168	0.000
21	A	22	VAL	0	-0.017	-0.001	2.685	-2.016	-0.540	0.710	-0.856	-1.330	-0.011
22	A	23	MET	0	-0.025	-0.002	3.070	0.235	0.999	0.030	-0.141	-0.653	0.000
23	A	24	THR	0	-0.012	-0.014	5.509	-0.092	-0.092	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.828	-0.870	7.983	0.601	0.601	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.847	0.898	9.638	-0.543	-0.543	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.886	0.928	9.002	0.145	0.145	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.010	-0.001	7.941	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.037	-0.033	9.202	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.013	0.009	6.559	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.077	-0.056	11.523	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.838	-0.907	12.824	0.347	0.347	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.027	-0.001	9.370	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.768	0.833	10.494	0.210	0.210	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.004	-0.012	6.750	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.014	0.012	7.865	0.029	0.029	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.834	-0.892	9.247	-0.415	-0.415	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.006	-0.007	9.407	0.049	0.049	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.020	0.005	12.066	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.024	0.005	11.936	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.012	0.021	16.371	0.016	0.016	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.012	-0.012	17.938	0.021	0.021	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.027	0.013	20.084	0.019	0.019	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.025	-0.004	20.757	0.025	0.025	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.031	-0.018	23.256	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.838	-0.916	21.509	-0.202	-0.202	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.815	0.922	19.908	0.171	0.171	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.047	0.018	17.133	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.911	0.973	16.491	0.173	0.173	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.002	-0.010	16.214	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.756	-0.839	13.591	-0.371	-0.371	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.007	-0.005	11.986	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.028	0.003	11.530	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.021	0.012	12.272	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.025	-0.019	8.063	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.755	0.844	6.993	0.215	0.215	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.037	-0.013	7.823	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.028	-0.012	7.585	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.001	0.003	3.608	-0.480	-0.313	0.007	-0.046	-0.127	0.000
59	A	60	ASN	0	-0.039	-0.012	3.542	-1.070	-0.364	0.028	-0.261	-0.472	-0.002
60	A	61	THR	0	0.017	0.001	3.348	0.218	0.450	0.010	-0.051	-0.192	0.000
61	A	62	PRO	0	-0.021	0.004	3.839	-1.047	-0.511	0.009	-0.132	-0.413	-0.001
62	A	63	LEU	0	-0.022	-0.003	4.588	0.502	0.698	-0.001	-0.025	-0.170	0.000
63	A	64	GLN	0	0.021	0.013	2.448	-2.333	-0.621	0.800	-1.001	-1.511	-0.003
64	A	65	VAL	0	0.009	0.019	3.946	-0.125	0.430	0.002	-0.220	-0.337	0.001
65	A	66	ASN	0	-0.009	-0.018	5.695	-0.427	-0.524	-0.001	-0.008	0.106	0.000
66	A	67	VAL	0	-0.003	-0.001	8.353	0.118	0.118	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.056	-0.026	10.722	0.095	0.095	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.022	0.000	13.685	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.032	0.010	16.728	0.032	0.032	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.024	-0.038	20.234	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.017	0.000	23.370	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.875	-0.927	27.071	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.032	-0.017	29.694	0.009	0.009	0.000	0.000	0.000	0.000
74	A	75	HIS	0	-0.015	-0.015	27.805	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.886	0.939	30.715	0.093	0.093	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.043	-0.030	30.359	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.958	0.989	26.712	0.151	0.151	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.013	-0.006	24.219	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.053	-0.033	22.519	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.009	0.026	24.006	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.054	0.008	25.247	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.847	-0.939	25.222	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.091	-0.054	17.210	0.016	0.016	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.025	-0.021	20.829	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.006	0.002	22.634	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.887	0.968	18.642	0.140	0.140	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.064	-0.048	16.351	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.061	-0.051	17.621	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.002	0.012	19.537	0.026	0.026	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.011	-0.036	21.588	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.078	0.029	23.723	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.023	0.009	24.968	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.049	-0.004	22.756	0.008	0.008	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.061	-0.057	19.539	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.868	0.943	22.320	0.086	0.086	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.872	-0.933	24.578	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.820	0.930	14.810	0.231	0.231	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.852	0.918	19.396	0.092	0.092	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.018	-0.021	14.980	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.718	-0.805	12.843	-0.204	-0.204	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.037	0.002	13.911	0.013	0.013	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.035	-0.022	14.763	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.015	0.012	13.206	0.011	0.011	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.004	0.015	17.099	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.020	0.006	18.045	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.039	0.017	20.704	0.016	0.016	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.000	-0.026	23.767	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.047	-0.016	26.625	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.031	-0.003	29.686	0.007	0.007	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.808	-0.920	30.771	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.016	-0.005	33.179	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.005	0.036	35.723	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.035	0.029	36.624	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.021	-0.005	32.040	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.827	-0.907	35.520	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.983	-0.977	37.926	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.025	-0.003	31.890	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.880	-0.934	33.342	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.046	0.009	28.526	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	TRP	0	0.054	0.033	31.435	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.892	-0.946	32.416	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.769	-0.865	29.558	-0.116	-0.116	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.018	-0.021	26.007	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.003	-0.010	28.191	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.827	-0.895	30.145	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.036	-0.016	23.921	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.023	-0.012	25.552	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.746	-0.828	26.393	-0.093	-0.093	0.000	0.000	0.000	0.000
129	A	130	TRP	0	-0.054	-0.035	20.215	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.083	-0.055	21.973	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.899	0.944	23.140	0.083	0.083	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.049	-0.020	25.697	0.006	0.006	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.029	-0.021	22.252	0.015	0.015	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.029	0.028	17.607	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.047	0.014	17.343	0.015	0.015	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.033	0.006	16.709	0.008	0.008	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.017	-0.003	17.301	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.027	0.000	15.625	0.012	0.012	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.004	-0.003	19.190	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.016	-0.007	17.450	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	CYM	-1	-0.776	-0.779	22.135	-0.166	-0.166	0.000	0.000	0.000	0.000
142	A	143	TRP	0	0.029	-0.032	25.113	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.004	0.003	23.705	0.010	0.010	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.023	-0.004	25.102	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.008	0.006	26.307	0.013	0.013	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.023	0.019	28.153	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.058	0.016	27.381	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.028	-0.018	28.423	0.007	0.007	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.079	-0.053	30.456	0.008	0.008	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.052	-0.057	29.966	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.070	-0.036	26.699	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.046	-0.041	28.497	0.008	0.008	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.010	0.029	34.063	0.005	0.005	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.067	-0.039	33.008	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.005	0.021	34.691	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.810	0.890	33.656	0.091	0.091	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.088	-0.074	36.233	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.917	-0.963	37.030	-0.079	-0.079	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.044	-0.010	34.266	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.011	-0.013	38.695	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.004	-0.005	38.263	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.852	0.951	30.247	0.115	0.115	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.009	0.025	30.798	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.015	-0.025	29.948	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.058	0.031	29.038	0.008	0.008	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.033	-0.010	24.998	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	168	TYR	0	0.059	0.032	27.381	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.966	0.992	27.455	0.078	0.078	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.031	0.001	26.522	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.848	0.894	28.501	0.085	0.085	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.008	-0.011	25.183	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.056	-0.024	27.907	0.008	0.008	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.878	0.934	27.187	0.102	0.102	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.912	-0.940	26.492	-0.096	-0.096	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.001	-0.037	22.133	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.014	-0.015	18.798	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.000	-0.006	17.008	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.012	0.001	18.502	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.962	0.987	18.331	0.127	0.127	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.006	-0.017	18.821	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.043	0.004	18.367	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.906	-0.938	22.418	-0.116	-0.116	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.911	-0.952	25.634	-0.082	-0.082	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.084	-0.059	28.159	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.008	0.008	23.208	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.014	-0.002	24.013	0.007	0.007	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.023	0.001	22.666	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.036	0.017	21.830	0.016	0.016	0.000	0.000	0.000	0.000
189	A	190	HIS	0	-0.050	0.002	24.372	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.040	-0.049	26.928	0.010	0.010	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.854	0.940	28.283	0.119	0.119	0.000	0.000	0.000	0.000
192	A	193	TYR	0	0.024	-0.002	30.751	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.003	-0.006	33.031	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.956	-0.974	32.793	-0.095	-0.095	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.054	0.025	31.201	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.898	0.954	34.183	0.068	0.068	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.884	0.919	34.379	0.083	0.083	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.823	-0.904	36.143	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.802	-0.861	37.383	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.008	-0.014	31.898	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.967	-0.977	35.230	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.804	0.894	37.363	0.066	0.066	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.030	-0.012	34.054	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.035	0.011	34.744	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.837	-0.900	29.299	-0.090	-0.090	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.048	-0.013	29.033	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.835	-0.915	28.665	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.010	-0.007	28.352	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.003	-0.001	23.432	0.003	0.003	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.001	0.006	25.387	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.809	-0.883	27.300	-0.089	-0.089	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.007	-0.018	29.785	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.872	-0.907	31.585	-0.078	-0.078	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.914	-0.954	33.214	-0.090	-0.090	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.004	-0.014	30.128	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.034	0.029	31.890	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.009	-0.006	29.423	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.055	-0.022	21.113	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.016	-0.011	22.262	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.023	0.023	25.315	0.012	0.012	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.024	-0.008	23.849	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	223	ASN	0	0.005	-0.017	25.181	0.004	0.004	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.898	0.961	25.949	0.069	0.069	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.034	-0.019	24.514	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.823	-0.899	21.051	-0.158	-0.158	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.813	0.892	20.492	0.108	0.108	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.017	0.022	21.674	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.008	0.010	18.649	0.010	0.010	0.000	0.000	0.000	0.000
229	A	230	PHE	0	0.003	-0.005	21.979	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.008	-0.005	19.910	0.006	0.006	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.002	-0.034	23.315	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.019	0.013	24.176	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	HIS	1	0.746	0.765	20.818	0.203	0.203	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.017	0.020	17.870	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.804	-0.901	15.062	-0.288	-0.288	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.072	-0.038	16.334	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.814	-0.900	16.590	-0.303	-0.303	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.914	0.954	18.910	0.173	0.173	0.000	0.000	0.000	0.000
239	A	240	TYR	0	0.014	0.003	21.526	0.018	0.018	0.000	0.000	0.000	0.000
240	A	241	THR	0	0.006	0.026	20.466	0.012	0.012	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.063	0.034	23.313	0.008	0.008	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.876	0.942	25.535	0.137	0.137	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.844	-0.921	24.148	-0.147	-0.147	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.821	-0.914	26.725	-0.137	-0.137	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.024	0.014	29.219	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	TYR	0	-0.053	-0.064	31.074	0.006	0.006	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.938	0.979	30.332	0.112	0.112	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.900	-0.956	32.787	-0.093	-0.093	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.011	-0.004	35.241	0.006	0.006	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.010	-0.002	36.145	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.848	0.932	35.063	0.086	0.086	0.000	0.000	0.000	0.000
252	A	253	ASN	0	-0.028	-0.029	38.901	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.002	0.023	37.181	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.881	0.939	39.805	0.057	0.057	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.037	0.015	35.930	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	PRO	0	0.025	0.011	36.156	0.002	0.002	0.000	0.000	0.000	0.000
257	A	258	ILE	0	-0.011	0.000	34.402	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	PRO	0	-0.030	-0.011	30.326	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.040	0.014	32.349	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	ASN	0	-0.044	-0.030	30.629	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	TYR	0	-0.039	-0.037	25.125	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.016	0.000	29.200	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.023	0.013	30.323	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.057	-0.028	33.265	0.004	0.004	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.881	-0.934	35.107	-0.077	-0.077	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.776	-0.862	35.375	-0.065	-0.065	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.043	-0.002	33.350	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.080	-0.031	32.694	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.784	0.892	32.826	0.064	0.064	0.000	0.000	0.000	0.000
270	A	271	THR	0	0.028	0.005	27.332	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	PRO	0	0.008	0.006	25.840	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.009	0.006	25.824	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.072	-0.029	18.046	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.032	0.003	22.622	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.028	0.011	19.237	0.018	0.018	0.000	0.000	0.000	0.000
276	A	277	TRP	0	0.003	0.006	14.118	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.047	0.031	16.191	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	279	HIS	0	0.075	0.043	16.910	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.032	0.017	15.532	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	281	HIS	0	-0.042	-0.037	10.665	-0.078	-0.078	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.016	0.009	12.759	-0.048	-0.048	0.000	0.000	0.000	0.000
282	A	283	PHE	0	0.009	0.014	14.594	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.025	-0.004	11.241	0.007	0.007	0.000	0.000	0.000	0.000
284	A	285	SER	0	0.011	-0.009	9.926	-0.082	-0.082	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.074	-0.046	10.962	0.021	0.021	0.000	0.000	0.000	0.000
286	A	287	TRP	0	0.030	0.007	12.067	0.010	0.010	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.001	0.003	7.135	0.023	0.023	0.000	0.000	0.000	0.000
288	A	289	ASN	0	0.007	0.006	10.937	0.075	0.075	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.025	-0.032	11.927	0.062	0.062	0.000	0.000	0.000	0.000
290	A	291	CYS	0	-0.059	-0.015	15.239	0.027	0.027	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.013	0.015	12.487	0.015	0.015	0.000	0.000	0.000	0.000
292	A	293	TYR	0	0.019	0.021	10.947	0.039	0.039	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.097	-0.049	13.061	0.053	0.053	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.818	0.921	16.265	0.160	0.160	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.049	-0.018	15.950	0.017	0.017	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)