FMO DATABASE

FMODB ID: M9NYZ

Calculation Name: 2W2K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W2K

Chain ID: A

ChEMBL ID:

UniProt ID: Q7LLW9

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4910433.864915
FMO2-HF: Nuclear repulsion	4779881.277608
FMO2-HF: Total energy	-130552.587306
FMO2-MP2: Total energy	-130939.274155

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.
-2.673	-1.226	0	-0.58	-0.867	0.002

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 : 0.027 / q_NPA : 0.004

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].	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	PRO	0	0.042	0.031	3.850	-0.933	0.514	-0.580	-0.867	0.002
4	A	5	ARG	1	0.809	0.897	6.215	0.607	0.607	0.000	0.000	0.000
5	A	6	VAL	0	-0.014	-0.015	8.417	0.131	0.131	0.000	0.000	0.000
6	A	7	LEU	0	-0.025	0.003	12.057	0.051	0.051	0.000	0.000	0.000
7	A	8	LEU	0	0.005	-0.001	15.117	-0.011	-0.011	0.000	0.000	0.000
8	A	9	LEU	0	-0.035	-0.027	17.644	0.034	0.034	0.000	0.000	0.000
9	A	10	GLY	0	-0.009	-0.011	21.232	0.004	0.004	0.000	0.000	0.000
10	A	11	ASP	-1	-0.882	-0.947	21.907	-0.128	-0.128	0.000	0.000	0.000
11	A	12	PRO	0	-0.025	-0.021	20.107	-0.017	-0.017	0.000	0.000	0.000
12	A	13	ALA	0	-0.033	-0.011	21.034	0.013	0.013	0.000	0.000	0.000
13	A	14	ARG	1	0.854	0.923	22.858	0.133	0.133	0.000	0.000	0.000
14	A	15	HIS	0	-0.047	-0.015	25.778	0.013	0.013	0.000	0.000	0.000
15	A	16	LEU	0	-0.025	-0.010	23.034	0.004	0.004	0.000	0.000	0.000
16	A	17	ASP	-1	-0.879	-0.942	21.949	-0.174	-0.174	0.000	0.000	0.000
17	A	18	ASP	-1	-0.894	-0.952	20.394	-0.191	-0.191	0.000	0.000	0.000
18	A	19	LEU	0	-0.045	-0.026	18.052	-0.024	-0.024	0.000	0.000	0.000
19	A	20	TRP	0	0.082	0.010	16.831	-0.066	-0.066	0.000	0.000	0.000
20	A	21	SER	0	-0.029	-0.014	16.080	-0.031	-0.031	0.000	0.000	0.000
21	A	22	ASP	-1	-0.882	-0.937	14.152	-0.485	-0.485	0.000	0.000	0.000
22	A	23	PHE	0	-0.013	-0.017	12.535	-0.106	-0.106	0.000	0.000	0.000
23	A	24	GLN	0	-0.040	-0.033	11.637	-0.107	-0.107	0.000	0.000	0.000
24	A	25	GLN	0	-0.039	-0.004	9.562	-0.039	-0.039	0.000	0.000	0.000
25	A	26	LYS	1	0.809	0.904	7.682	0.403	0.403	0.000	0.000	0.000
26	A	27	PHE	0	-0.032	-0.009	6.952	-0.489	-0.489	0.000	0.000	0.000
27	A	28	GLU	-1	-0.895	-0.934	6.251	-0.370	-0.370	0.000	0.000	0.000
28	A	29	VAL	0	0.004	0.001	8.175	0.041	0.041	0.000	0.000	0.000
29	A	30	ILE	0	0.000	0.003	10.364	0.079	0.079	0.000	0.000	0.000
30	A	31	PRO	0	0.021	0.002	13.634	0.008	0.008	0.000	0.000	0.000
31	A	32	ALA	0	0.030	0.020	17.479	0.023	0.023	0.000	0.000	0.000
32	A	33	ASN	0	-0.079	-0.036	19.612	0.026	0.026	0.000	0.000	0.000
33	A	34	LEU	0	0.016	0.017	22.419	0.011	0.011	0.000	0.000	0.000
34	A	35	THR	0	0.034	0.024	24.981	0.003	0.003	0.000	0.000	0.000
35	A	36	THR	0	0.035	0.009	28.389	-0.001	-0.001	0.000	0.000	0.000
36	A	37	HIS	0	-0.005	0.005	28.278	0.003	0.003	0.000	0.000	0.000
37	A	38	ASP	-1	-0.876	-0.949	28.471	-0.040	-0.040	0.000	0.000	0.000
38	A	39	GLY	0	-0.044	-0.021	28.086	0.004	0.004	0.000	0.000	0.000
39	A	40	PHE	0	-0.007	-0.006	20.541	0.002	0.002	0.000	0.000	0.000
40	A	41	LYS	1	0.917	0.952	23.860	0.037	0.037	0.000	0.000	0.000
41	A	42	GLN	0	-0.073	-0.064	25.108	-0.001	-0.001	0.000	0.000	0.000
42	A	43	ALA	0	0.020	0.010	21.357	0.009	0.009	0.000	0.000	0.000
43	A	44	LEU	0	-0.036	-0.019	19.432	0.005	0.005	0.000	0.000	0.000
44	A	45	ARG	1	0.912	0.967	20.825	0.024	0.024	0.000	0.000	0.000
45	A	46	GLU	-1	-0.930	-0.931	22.269	0.022	0.022	0.000	0.000	0.000
46	A	47	LYS	1	0.920	0.961	16.978	-0.054	-0.054	0.000	0.000	0.000
47	A	48	ARG	1	0.954	0.991	16.945	0.062	0.062	0.000	0.000	0.000
48	A	49	TYR	0	-0.040	-0.038	14.749	0.013	0.013	0.000	0.000	0.000
49	A	50	GLY	0	0.004	0.014	12.299	-0.033	-0.033	0.000	0.000	0.000
50	A	51	ASP	-1	-0.913	-0.955	10.297	-0.014	-0.014	0.000	0.000	0.000
51	A	52	PHE	0	-0.003	-0.012	10.082	-0.050	-0.050	0.000	0.000	0.000
52	A	53	GLU	-1	-0.846	-0.928	7.762	-0.837	-0.837	0.000	0.000	0.000
53	A	54	ALA	0	-0.008	-0.005	11.282	0.042	0.042	0.000	0.000	0.000
54	A	55	ILE	0	-0.017	0.005	13.962	0.011	0.011	0.000	0.000	0.000
55	A	56	ILE	0	0.016	0.007	16.676	-0.003	-0.003	0.000	0.000	0.000
56	A	57	LYS	1	0.900	0.964	18.658	0.161	0.161	0.000	0.000	0.000
57	A	58	LEU	0	0.009	-0.005	19.856	0.005	0.005	0.000	0.000	0.000
58	A	59	ALA	0	0.033	0.021	23.541	0.007	0.007	0.000	0.000	0.000
59	A	60	VAL	0	-0.018	-0.022	27.301	-0.002	-0.002	0.000	0.000	0.000
60	A	61	GLU	-1	-0.909	-0.956	29.974	-0.107	-0.107	0.000	0.000	0.000
61	A	62	ASN	0	0.005	0.014	24.497	0.016	0.016	0.000	0.000	0.000
62	A	63	GLY	0	0.042	-0.002	25.416	-0.006	-0.006	0.000	0.000	0.000
63	A	64	THR	0	-0.012	0.002	26.262	0.001	0.001	0.000	0.000	0.000
64	A	65	GLU	-1	-0.882	-0.939	27.921	-0.085	-0.085	0.000	0.000	0.000
65	A	66	SER	0	-0.064	-0.035	25.469	0.003	0.003	0.000	0.000	0.000
66	A	67	TYR	0	-0.028	0.011	27.499	-0.002	-0.002	0.000	0.000	0.000
67	A	68	PRO	0	0.018	0.005	30.329	0.005	0.005	0.000	0.000	0.000
68	A	69	TRP	0	0.039	-0.011	21.245	-0.003	-0.003	0.000	0.000	0.000
69	A	70	ASN	0	0.042	0.017	28.274	-0.004	-0.004	0.000	0.000	0.000
70	A	71	ALA	0	0.097	0.027	28.378	-0.004	-0.004	0.000	0.000	0.000
71	A	72	ASP	-1	-0.899	-0.941	28.231	-0.041	-0.041	0.000	0.000	0.000
72	A	73	LEU	0	0.029	0.020	25.028	0.003	0.003	0.000	0.000	0.000
73	A	74	ILE	0	0.001	-0.004	23.623	-0.004	-0.004	0.000	0.000	0.000
74	A	75	SER	0	-0.094	-0.051	23.256	-0.003	-0.003	0.000	0.000	0.000
75	A	76	HIS	0	-0.007	-0.014	23.129	0.012	0.012	0.000	0.000	0.000
76	A	77	LEU	0	-0.006	0.014	18.867	-0.001	-0.001	0.000	0.000	0.000
77	A	78	PRO	0	0.027	0.023	14.617	0.021	0.021	0.000	0.000	0.000
78	A	79	SER	0	-0.003	-0.027	16.098	-0.028	-0.028	0.000	0.000	0.000
79	A	80	SER	0	-0.013	0.006	10.850	0.032	0.032	0.000	0.000	0.000
80	A	81	LEU	0	-0.064	-0.014	12.399	-0.092	-0.092	0.000	0.000	0.000
81	A	82	LYS	1	0.962	0.978	10.651	0.559	0.559	0.000	0.000	0.000
82	A	83	VAL	0	-0.041	-0.016	14.499	0.030	0.030	0.000	0.000	0.000
83	A	84	PHE	0	0.025	0.016	16.606	-0.022	-0.022	0.000	0.000	0.000
84	A	85	ALA	0	-0.017	-0.004	19.305	0.019	0.019	0.000	0.000	0.000
85	A	86	ALA	0	-0.006	-0.011	20.925	-0.004	-0.004	0.000	0.000	0.000
86	A	87	ALA	0	0.009	0.026	24.063	0.004	0.004	0.000	0.000	0.000
87	A	88	GLY	0	0.012	0.011	26.699	0.008	0.008	0.000	0.000	0.000
88	A	89	ALA	0	-0.015	-0.011	29.505	-0.007	-0.007	0.000	0.000	0.000
89	A	90	GLY	0	0.006	-0.009	31.817	-0.001	-0.001	0.000	0.000	0.000
90	A	91	PHE	0	0.012	-0.014	29.276	-0.008	-0.008	0.000	0.000	0.000
91	A	92	ASP	-1	-0.834	-0.920	31.210	-0.081	-0.081	0.000	0.000	0.000
92	A	93	TRP	0	-0.047	-0.007	25.661	0.004	0.004	0.000	0.000	0.000
93	A	94	LEU	0	-0.035	-0.020	25.840	-0.001	-0.001	0.000	0.000	0.000
94	A	95	ASP	-1	-0.868	-0.926	29.408	-0.076	-0.076	0.000	0.000	0.000
95	A	96	LEU	0	-0.021	-0.023	26.402	-0.005	-0.005	0.000	0.000	0.000
96	A	97	ASP	-1	-0.868	-0.934	27.551	-0.093	-0.093	0.000	0.000	0.000
97	A	98	ALA	0	-0.002	-0.002	28.400	-0.001	-0.001	0.000	0.000	0.000
98	A	99	LEU	0	-0.040	-0.018	21.578	-0.001	-0.001	0.000	0.000	0.000
99	A	100	ASN	0	-0.027	-0.030	23.453	-0.002	-0.002	0.000	0.000	0.000
100	A	101	GLU	-1	-0.939	-0.968	24.744	-0.079	-0.079	0.000	0.000	0.000
101	A	102	ARG	1	0.839	0.930	19.958	0.094	0.094	0.000	0.000	0.000
102	A	103	GLY	0	-0.047	-0.016	20.873	-0.006	-0.006	0.000	0.000	0.000
103	A	104	VAL	0	-0.029	0.003	18.325	-0.024	-0.024	0.000	0.000	0.000
104	A	105	ALA	0	-0.021	-0.011	19.194	0.022	0.022	0.000	0.000	0.000
105	A	106	PHE	0	0.044	0.011	20.277	-0.018	-0.018	0.000	0.000	0.000
106	A	107	ALA	0	-0.011	-0.007	22.011	0.003	0.003	0.000	0.000	0.000
107	A	108	ASN	0	0.021	0.025	23.706	-0.008	-0.008	0.000	0.000	0.000
108	A	109	SER	0	0.008	-0.007	25.656	-0.018	-0.018	0.000	0.000	0.000
109	A	110	ARG	1	0.935	0.953	27.584	0.152	0.152	0.000	0.000	0.000
110	A	111	GLY	0	0.013	0.002	29.730	-0.008	-0.008	0.000	0.000	0.000
111	A	112	ALA	0	0.012	0.012	29.359	0.004	0.004	0.000	0.000	0.000
112	A	113	GLY	0	0.052	0.028	31.277	0.003	0.003	0.000	0.000	0.000
113	A	114	ASP	-1	-0.917	-0.958	34.813	-0.101	-0.101	0.000	0.000	0.000
114	A	115	THR	0	-0.011	-0.007	36.586	0.006	0.006	0.000	0.000	0.000
115	A	116	ALA	0	0.044	0.034	37.660	0.004	0.004	0.000	0.000	0.000
116	A	117	THR	0	0.044	0.015	38.276	0.005	0.005	0.000	0.000	0.000
117	A	118	SER	0	-0.036	-0.032	40.757	0.006	0.006	0.000	0.000	0.000
118	A	119	ASP	-1	-0.825	-0.891	42.415	-0.068	-0.068	0.000	0.000	0.000
119	A	120	LEU	0	-0.024	0.005	43.546	0.004	0.004	0.000	0.000	0.000
120	A	121	ALA	0	0.039	0.000	45.039	0.004	0.004	0.000	0.000	0.000
121	A	122	LEU	0	-0.019	-0.009	46.870	0.004	0.004	0.000	0.000	0.000
122	A	123	TYR	0	0.009	0.005	48.268	0.003	0.003	0.000	0.000	0.000
123	A	124	LEU	0	-0.006	-0.001	48.318	0.003	0.003	0.000	0.000	0.000
124	A	125	ILE	0	0.012	0.007	50.142	0.003	0.003	0.000	0.000	0.000
125	A	126	LEU	0	-0.024	-0.021	51.861	0.003	0.003	0.000	0.000	0.000
126	A	127	SER	0	-0.026	-0.024	54.148	0.003	0.003	0.000	0.000	0.000
127	A	128	VAL	0	-0.006	-0.005	55.108	0.002	0.002	0.000	0.000	0.000
128	A	129	PHE	0	-0.014	-0.001	56.598	0.002	0.002	0.000	0.000	0.000
129	A	130	ARG	1	0.902	0.943	58.921	0.038	0.038	0.000	0.000	0.000
130	A	131	LEU	0	0.007	0.014	60.152	0.001	0.001	0.000	0.000	0.000
131	A	132	ALA	0	0.018	0.002	57.236	0.001	0.001	0.000	0.000	0.000
132	A	133	SER	0	0.057	0.030	56.516	0.001	0.001	0.000	0.000	0.000
133	A	134	TYR	0	-0.050	-0.046	58.173	0.001	0.001	0.000	0.000	0.000
134	A	135	SER	0	0.003	-0.004	61.458	0.001	0.001	0.000	0.000	0.000
135	A	136	GLU	-1	-0.932	-0.961	55.485	-0.040	-0.040	0.000	0.000	0.000
136	A	137	ARG	1	0.881	0.934	58.869	0.035	0.035	0.000	0.000	0.000
137	A	138	ALA	0	0.024	0.022	61.483	0.001	0.001	0.000	0.000	0.000
138	A	139	ALA	0	0.002	0.007	62.003	0.001	0.001	0.000	0.000	0.000
139	A	140	ARG	1	0.919	0.950	56.642	0.036	0.036	0.000	0.000	0.000
140	A	141	THR	0	-0.033	-0.015	62.398	0.001	0.001	0.000	0.000	0.000
141	A	142	GLY	0	-0.019	0.000	65.712	0.001	0.001	0.000	0.000	0.000
142	A	143	ASP	-1	-0.824	-0.895	67.096	-0.022	-0.022	0.000	0.000	0.000
143	A	144	PRO	0	-0.012	-0.015	70.490	-0.001	-0.001	0.000	0.000	0.000
144	A	145	GLU	-1	-0.891	-0.952	72.394	-0.021	-0.021	0.000	0.000	0.000
145	A	146	THR	0	-0.097	-0.061	68.417	0.000	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.017	-0.001	65.993	-0.001	-0.001	0.000	0.000	0.000
147	A	148	ASN	0	0.032	0.009	69.582	-0.001	-0.001	0.000	0.000	0.000
148	A	149	ARG	1	0.952	0.980	70.559	0.024	0.024	0.000	0.000	0.000
149	A	150	VAL	0	0.015	-0.001	66.120	0.000	0.000	0.000	0.000	0.000
150	A	151	HIS	0	0.000	0.013	68.233	-0.001	-0.001	0.000	0.000	0.000
151	A	152	LEU	0	-0.022	-0.018	69.268	0.000	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.847	-0.899	69.491	-0.027	-0.027	0.000	0.000	0.000
153	A	154	ILE	0	0.034	0.017	64.112	0.000	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.004	0.006	67.581	-0.001	-0.001	0.000	0.000	0.000
155	A	156	LYS	1	0.813	0.904	69.639	0.025	0.025	0.000	0.000	0.000
156	A	157	SER	0	-0.025	-0.016	66.707	0.000	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.010	0.020	64.069	-0.001	-0.001	0.000	0.000	0.000
158	A	159	HIS	0	0.017	0.012	63.214	0.000	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.052	-0.035	61.024	-0.001	-0.001	0.000	0.000	0.000
160	A	161	PRO	0	0.067	0.025	56.465	0.001	0.001	0.000	0.000	0.000
161	A	162	ARG	1	0.980	0.993	58.715	0.036	0.036	0.000	0.000	0.000
162	A	163	GLY	0	-0.073	-0.040	59.513	0.001	0.001	0.000	0.000	0.000
163	A	164	HIS	0	-0.062	-0.012	59.631	0.002	0.002	0.000	0.000	0.000
164	A	165	VAL	0	-0.019	-0.008	57.025	-0.001	-0.001	0.000	0.000	0.000
165	A	166	LEU	0	-0.007	-0.013	50.214	0.000	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.056	0.014	53.540	0.000	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.048	-0.026	47.844	-0.001	-0.001	0.000	0.000	0.000
168	A	169	VAL	0	0.025	0.013	47.791	0.001	0.001	0.000	0.000	0.000
169	A	170	GLY	0	0.037	0.019	44.674	-0.002	-0.002	0.000	0.000	0.000
170	A	171	LEU	0	-0.010	-0.027	43.971	0.001	0.001	0.000	0.000	0.000
171	A	172	GLY	0	0.044	0.017	39.775	-0.002	-0.002	0.000	0.000	0.000
172	A	173	ALA	0	-0.013	-0.017	36.394	0.003	0.003	0.000	0.000	0.000
173	A	174	ILE	0	0.075	0.039	37.414	0.002	0.002	0.000	0.000	0.000
174	A	175	GLN	0	-0.001	0.004	40.061	0.003	0.003	0.000	0.000	0.000
175	A	176	LYS	1	0.926	0.969	39.549	0.083	0.083	0.000	0.000	0.000
176	A	177	GLU	-1	-0.759	-0.856	39.638	-0.077	-0.077	0.000	0.000	0.000
177	A	178	ILE	0	-0.029	-0.010	42.779	0.003	0.003	0.000	0.000	0.000
178	A	179	ALA	0	0.002	0.000	45.758	0.003	0.003	0.000	0.000	0.000
179	A	180	ARG	1	0.855	0.915	42.366	0.075	0.075	0.000	0.000	0.000
180	A	181	LYS	1	0.784	0.877	41.666	0.077	0.077	0.000	0.000	0.000
181	A	182	ALA	0	0.029	0.002	48.015	0.003	0.003	0.000	0.000	0.000
182	A	183	VAL	0	-0.039	-0.004	50.578	0.003	0.003	0.000	0.000	0.000
183	A	184	HIS	0	-0.040	-0.025	48.549	0.001	0.001	0.000	0.000	0.000
184	A	185	GLY	0	-0.020	0.011	50.878	0.001	0.001	0.000	0.000	0.000
185	A	186	LEU	0	-0.056	-0.034	51.842	0.002	0.002	0.000	0.000	0.000
186	A	187	GLY	0	0.001	0.010	54.459	0.002	0.002	0.000	0.000	0.000
187	A	188	MET	0	-0.084	-0.026	54.300	0.001	0.001	0.000	0.000	0.000
188	A	189	LYS	1	0.969	0.979	55.387	0.036	0.036	0.000	0.000	0.000
189	A	190	LEU	0	0.020	0.011	48.990	0.000	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.001	0.018	53.685	0.001	0.001	0.000	0.000	0.000
191	A	192	TYR	0	-0.074	-0.081	47.048	-0.002	-0.002	0.000	0.000	0.000
192	A	193	TYR	0	0.034	0.026	49.713	0.002	0.002	0.000	0.000	0.000
193	A	194	ASP	-1	-0.808	-0.912	43.489	-0.070	-0.070	0.000	0.000	0.000
194	A	195	VAL	0	-0.011	-0.009	42.440	0.002	0.002	0.000	0.000	0.000
195	A	196	ALA	0	-0.043	-0.019	42.054	0.001	0.001	0.000	0.000	0.000
196	A	197	PRO	0	-0.051	-0.010	44.062	0.000	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.004	0.001	43.479	-0.004	-0.004	0.000	0.000	0.000
198	A	199	ASP	-1	-0.830	-0.904	41.331	-0.069	-0.069	0.000	0.000	0.000
199	A	200	ALA	0	0.065	-0.004	44.247	0.001	0.001	0.000	0.000	0.000
200	A	201	GLU	-1	-0.962	-0.964	42.586	-0.065	-0.065	0.000	0.000	0.000
201	A	202	THR	0	-0.045	-0.038	42.624	0.000	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.846	-0.901	45.047	-0.051	-0.051	0.000	0.000	0.000
203	A	204	LYS	1	0.926	0.973	48.443	0.051	0.051	0.000	0.000	0.000
204	A	205	ALA	0	-0.047	-0.023	46.371	0.002	0.002	0.000	0.000	0.000
205	A	206	LEU	0	-0.026	-0.027	45.323	0.001	0.001	0.000	0.000	0.000
206	A	207	GLY	0	-0.018	0.004	49.438	0.002	0.002	0.000	0.000	0.000
207	A	208	ALA	0	-0.069	-0.029	49.421	0.001	0.001	0.000	0.000	0.000
208	A	209	GLU	-1	-0.832	-0.914	51.417	-0.039	-0.039	0.000	0.000	0.000
209	A	210	ARG	1	0.900	0.951	47.608	0.052	0.052	0.000	0.000	0.000
210	A	211	VAL	0	-0.041	-0.023	52.403	0.002	0.002	0.000	0.000	0.000
211	A	212	ASP	-1	-0.871	-0.937	52.912	-0.042	-0.042	0.000	0.000	0.000
212	A	213	SER	0	-0.034	-0.022	54.165	0.000	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.035	-0.003	51.075	0.000	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.917	-0.947	54.883	-0.032	-0.032	0.000	0.000	0.000
215	A	216	GLU	-1	-0.922	-0.974	57.401	-0.036	-0.036	0.000	0.000	0.000
216	A	217	LEU	0	-0.027	-0.001	52.188	0.000	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.012	0.011	56.341	0.000	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.951	0.975	58.434	0.033	0.033	0.000	0.000	0.000
219	A	220	ARG	1	0.815	0.906	58.871	0.039	0.039	0.000	0.000	0.000
220	A	221	SER	0	-0.025	-0.009	56.543	-0.001	-0.001	0.000	0.000	0.000
221	A	222	ASP	-1	-0.880	-0.939	58.654	-0.034	-0.034	0.000	0.000	0.000
222	A	223	CYS	0	-0.059	-0.030	53.988	0.001	0.001	0.000	0.000	0.000
223	A	224	VAL	0	0.033	0.034	52.371	-0.001	-0.001	0.000	0.000	0.000
224	A	225	SER	0	-0.023	-0.025	47.682	0.000	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.029	0.013	46.581	-0.001	-0.001	0.000	0.000	0.000
226	A	227	SER	0	-0.046	-0.024	42.464	-0.003	-0.003	0.000	0.000	0.000
227	A	228	VAL	0	0.023	0.010	42.274	-0.001	-0.001	0.000	0.000	0.000
228	A	229	PRO	0	0.014	-0.001	37.872	-0.001	-0.001	0.000	0.000	0.000
229	A	230	TYR	0	-0.003	0.001	39.383	0.003	0.003	0.000	0.000	0.000
230	A	231	MET	0	0.006	-0.011	38.525	-0.002	-0.002	0.000	0.000	0.000
231	A	232	LYS	1	1.024	1.017	41.072	0.060	0.060	0.000	0.000	0.000
232	A	233	LEU	0	-0.035	-0.040	43.245	0.002	0.002	0.000	0.000	0.000
233	A	234	THR	0	-0.005	0.001	42.897	0.001	0.001	0.000	0.000	0.000
234	A	235	HIS	0	0.030	0.022	45.773	-0.002	-0.002	0.000	0.000	0.000
235	A	236	HIS	0	-0.082	-0.054	47.138	0.003	0.003	0.000	0.000	0.000
236	A	237	LEU	0	-0.008	0.011	47.412	0.001	0.001	0.000	0.000	0.000
237	A	238	ILE	0	-0.065	-0.024	50.405	0.001	0.001	0.000	0.000	0.000
238	A	239	ASP	-1	-0.801	-0.917	52.990	-0.038	-0.038	0.000	0.000	0.000
239	A	240	GLU	-1	-0.931	-0.985	55.827	-0.030	-0.030	0.000	0.000	0.000
240	A	241	ALA	0	-0.010	0.001	58.613	0.001	0.001	0.000	0.000	0.000
241	A	242	PHE	0	0.014	0.009	54.790	0.000	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.052	0.002	55.585	0.000	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.055	-0.025	60.193	0.001	0.001	0.000	0.000	0.000
244	A	245	ALA	0	-0.002	-0.002	60.474	0.001	0.001	0.000	0.000	0.000
245	A	246	MET	0	-0.059	-0.004	57.698	0.000	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.914	0.961	61.849	0.035	0.035	0.000	0.000	0.000
247	A	248	PRO	0	-0.009	0.008	64.080	-0.001	-0.001	0.000	0.000	0.000
248	A	249	GLY	0	0.007	0.025	65.546	0.000	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.046	-0.041	60.476	-0.001	-0.001	0.000	0.000	0.000
250	A	251	ARG	1	0.949	0.968	57.795	0.036	0.036	0.000	0.000	0.000
251	A	252	ILE	0	0.019	0.011	53.072	-0.001	-0.001	0.000	0.000	0.000
252	A	253	VAL	0	0.002	0.002	49.607	0.000	0.000	0.000	0.000	0.000
253	A	254	ASN	0	0.020	0.000	46.645	-0.003	-0.003	0.000	0.000	0.000
254	A	255	THR	0	0.009	0.000	43.553	-0.001	-0.001	0.000	0.000	0.000
255	A	256	ALA	0	-0.003	0.014	42.140	-0.004	-0.004	0.000	0.000	0.000
256	A	257	ARG	1	0.922	0.953	37.900	0.072	0.072	0.000	0.000	0.000
257	A	258	GLY	0	0.042	0.020	43.265	0.002	0.002	0.000	0.000	0.000
258	A	259	PRO	0	0.023	0.006	44.569	0.002	0.002	0.000	0.000	0.000
259	A	260	VAL	0	-0.040	0.004	44.624	0.001	0.001	0.000	0.000	0.000
260	A	261	ILE	0	-0.050	-0.028	47.495	0.001	0.001	0.000	0.000	0.000
261	A	262	SER	0	0.023	0.034	51.040	0.000	0.000	0.000	0.000	0.000
262	A	263	GLN	0	0.039	-0.004	53.021	-0.001	-0.001	0.000	0.000	0.000
263	A	264	ASP	-1	-0.883	-0.950	54.570	-0.033	-0.033	0.000	0.000	0.000
264	A	265	ALA	0	-0.002	-0.002	56.923	0.001	0.001	0.000	0.000	0.000
265	A	266	LEU	0	-0.005	0.001	54.406	0.001	0.001	0.000	0.000	0.000
266	A	267	ILE	0	-0.029	-0.011	57.701	0.001	0.001	0.000	0.000	0.000
267	A	268	ALA	0	0.009	0.002	60.225	0.001	0.001	0.000	0.000	0.000
268	A	269	ALA	0	-0.013	-0.007	60.667	0.001	0.001	0.000	0.000	0.000
269	A	270	LEU	0	-0.018	-0.006	58.694	0.000	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.930	0.961	63.047	0.028	0.028	0.000	0.000	0.000
271	A	272	SER	0	-0.041	-0.014	65.944	0.001	0.001	0.000	0.000	0.000
272	A	273	GLY	0	0.024	0.023	66.526	0.001	0.001	0.000	0.000	0.000
273	A	274	LYS	1	0.804	0.931	62.916	0.031	0.031	0.000	0.000	0.000
274	A	275	LEU	0	-0.008	-0.003	58.588	-0.001	-0.001	0.000	0.000	0.000
275	A	276	LEU	0	-0.018	-0.002	62.554	0.001	0.001	0.000	0.000	0.000
276	A	277	SER	0	-0.038	-0.039	59.270	0.000	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.018	0.010	55.490	-0.001	-0.001	0.000	0.000	0.000
278	A	279	GLY	0	-0.003	-0.008	52.937	0.001	0.001	0.000	0.000	0.000
279	A	280	LEU	0	-0.032	-0.012	49.884	-0.001	-0.001	0.000	0.000	0.000
280	A	281	ASP	-1	-0.750	-0.850	43.705	-0.064	-0.064	0.000	0.000	0.000
281	A	282	VAL	0	-0.031	0.006	42.936	-0.001	-0.001	0.000	0.000	0.000
282	A	283	HIS	0	-0.013	-0.027	45.957	0.005	0.005	0.000	0.000	0.000
283	A	284	GLU	-1	-0.825	-0.898	46.835	-0.044	-0.044	0.000	0.000	0.000
284	A	285	PHE	0	0.001	-0.010	47.541	-0.001	-0.001	0.000	0.000	0.000
285	A	286	GLU	-1	-0.830	-0.892	42.540	-0.062	-0.062	0.000	0.000	0.000
286	A	287	PRO	0	-0.011	-0.010	43.825	-0.001	-0.001	0.000	0.000	0.000
287	A	288	GLN	0	-0.080	-0.046	45.872	0.002	0.002	0.000	0.000	0.000
288	A	289	VAL	0	0.032	0.018	49.483	0.000	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.031	0.013	51.515	0.002	0.002	0.000	0.000	0.000
290	A	291	LYS	1	0.976	0.961	54.932	0.033	0.033	0.000	0.000	0.000
291	A	292	GLU	-1	-0.880	-0.938	57.860	-0.029	-0.029	0.000	0.000	0.000
292	A	293	LEU	0	-0.011	-0.008	54.634	0.000	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.044	-0.025	54.369	0.000	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.930	-0.962	58.186	-0.029	-0.029	0.000	0.000	0.000
295	A	296	MET	0	-0.087	-0.012	61.148	0.001	0.001	0.000	0.000	0.000
296	A	297	LYS	1	0.857	0.920	62.001	0.026	0.026	0.000	0.000	0.000
297	A	298	HIS	0	0.013	-0.009	60.941	-0.002	-0.002	0.000	0.000	0.000
298	A	299	VAL	0	0.059	0.034	55.494	-0.001	-0.001	0.000	0.000	0.000
299	A	300	THR	0	-0.057	-0.014	52.544	0.000	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.000	0.001	51.636	-0.001	-0.001	0.000	0.000	0.000
301	A	302	THR	0	-0.013	-0.028	46.731	0.001	0.001	0.000	0.000	0.000
302	A	303	THR	0	-0.029	-0.028	44.159	0.001	0.001	0.000	0.000	0.000
303	A	304	HIS	0	-0.062	-0.017	40.265	-0.005	-0.005	0.000	0.000	0.000
304	A	305	ILE	0	-0.013	-0.024	41.023	-0.003	-0.003	0.000	0.000	0.000
305	A	306	GLY	0	0.009	0.003	41.251	-0.002	-0.002	0.000	0.000	0.000
306	A	307	GLY	0	-0.006	-0.009	37.123	-0.001	-0.001	0.000	0.000	0.000
307	A	308	VAL	0	-0.047	-0.019	36.414	-0.007	-0.007	0.000	0.000	0.000
308	A	309	ALA	0	0.033	0.015	36.506	0.005	0.005	0.000	0.000	0.000
309	A	310	ILE	0	0.040	0.014	32.990	-0.006	-0.006	0.000	0.000	0.000
310	A	311	GLU	-1	-0.892	-0.959	32.437	-0.104	-0.104	0.000	0.000	0.000
311	A	312	THR	0	-0.034	-0.013	31.551	-0.009	-0.009	0.000	0.000	0.000
312	A	313	PHE	0	-0.011	-0.009	30.153	-0.010	-0.010	0.000	0.000	0.000
313	A	314	HIS	0	0.018	0.014	27.785	-0.013	-0.013	0.000	0.000	0.000
314	A	315	GLU	-1	-0.758	-0.837	26.461	-0.189	-0.189	0.000	0.000	0.000
315	A	316	PHE	0	-0.007	-0.022	26.269	-0.012	-0.012	0.000	0.000	0.000
316	A	317	GLU	-1	-0.719	-0.856	23.257	-0.202	-0.202	0.000	0.000	0.000
317	A	318	ARG	1	0.843	0.889	21.903	0.171	0.171	0.000	0.000	0.000
318	A	319	LEU	0	-0.028	-0.018	21.549	-0.031	-0.031	0.000	0.000	0.000
319	A	320	THR	0	-0.039	-0.013	20.785	-0.032	-0.032	0.000	0.000	0.000
320	A	321	MET	0	0.019	0.027	17.370	-0.044	-0.044	0.000	0.000	0.000
321	A	322	THR	0	-0.012	-0.015	16.689	-0.056	-0.056	0.000	0.000	0.000
322	A	323	ASN	0	0.008	-0.007	17.745	-0.026	-0.026	0.000	0.000	0.000
323	A	324	ILE	0	0.016	0.009	13.185	-0.011	-0.011	0.000	0.000	0.000
324	A	325	ASP	-1	-0.795	-0.889	12.948	-0.697	-0.697	0.000	0.000	0.000
325	A	326	ARG	1	0.864	0.915	13.118	0.238	0.238	0.000	0.000	0.000
326	A	327	PHE	0	-0.001	0.004	14.652	-0.012	-0.012	0.000	0.000	0.000
327	A	328	LEU	0	-0.011	-0.012	9.823	0.018	0.018	0.000	0.000	0.000
328	A	329	LEU	0	0.011	0.019	7.083	-0.190	-0.190	0.000	0.000	0.000
329	A	330	GLN	0	-0.099	-0.047	10.143	0.116	0.116	0.000	0.000	0.000
330	A	331	GLY	0	0.000	0.018	13.071	0.067	0.067	0.000	0.000	0.000
331	A	332	LYS	1	0.871	0.938	14.576	0.344	0.344	0.000	0.000	0.000
332	A	333	PRO	0	0.043	0.013	17.535	-0.024	-0.024	0.000	0.000	0.000
333	A	334	LEU	0	0.032	0.021	18.493	-0.007	-0.007	0.000	0.000	0.000
334	A	335	LEU	0	-0.028	-0.016	21.072	0.022	0.022	0.000	0.000	0.000
335	A	336	THR	0	-0.093	-0.051	23.874	0.014	0.014	0.000	0.000	0.000
336	A	337	PRO	0	0.001	0.016	24.156	-0.002	-0.002	0.000	0.000	0.000
337	A	338	ALA	0	-0.020	-0.015	25.388	0.015	0.015	0.000	0.000	0.000
338	A	339	GLY	0	0.040	0.032	26.741	-0.004	-0.004	0.000	0.000	0.000
339	A	340	LYS	1	0.920	0.964	25.108	0.113	0.113	0.000	0.000	0.000
340	A	341	VAL	0	-0.012	-0.004	23.416	-0.014	-0.014	0.000	0.000	0.000
341	A	342	PHE	0	-0.006	-0.005	19.886	0.015	0.015	0.000	0.000	0.000
342	A	343	ALA	0	-0.015	-0.015	18.421	-0.008	-0.008	0.000	0.000	0.000
343	A	344	PRO	0	0.002	0.016	15.674	-0.016	-0.016	0.000	0.000	0.000
344	A	345	SER	0	-0.059	-0.035	10.792	0.016	0.016	0.000	0.000	0.000
345	A	346	SER	0	0.027	0.021	7.222	0.037	0.037	0.000	0.000	0.000

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