FMO DATABASE

FMODB ID: 7M67K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4918471.683109
FMO2-HF: Nuclear repulsion	4787916.867507
FMO2-HF: Total energy	-130554.815602
FMO2-MP2: Total energy	-130941.593897

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.
-2.688	-1.214	0	-0.588	-0.886	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 : 0.025 / q_NPA : 0.003

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	0.039	0.028	3.850	-0.991	0.483	-0.588	-0.886	0.002
4	A	5	ARG	1	0.773	0.849	6.224	0.619	0.619	0.000	0.000	0.000
5	A	6	VAL	0	-0.020	-0.017	8.406	0.131	0.131	0.000	0.000	0.000
6	A	7	LEU	0	-0.020	0.005	12.048	0.049	0.049	0.000	0.000	0.000
7	A	8	LEU	0	0.011	0.000	15.108	-0.010	-0.010	0.000	0.000	0.000
8	A	9	LEU	0	-0.039	-0.023	17.637	0.034	0.034	0.000	0.000	0.000
9	A	10	GLY	0	-0.001	-0.010	21.224	0.004	0.004	0.000	0.000	0.000
10	A	11	ASP	-1	-0.852	-0.910	21.902	-0.129	-0.129	0.000	0.000	0.000
11	A	12	PRO	0	-0.033	-0.024	20.106	-0.017	-0.017	0.000	0.000	0.000
12	A	13	ALA	0	-0.031	-0.012	21.031	0.013	0.013	0.000	0.000	0.000
13	A	14	ARG	1	0.759	0.841	22.855	0.132	0.132	0.000	0.000	0.000
14	A	15	HIS	0	-0.040	-0.012	25.763	0.014	0.014	0.000	0.000	0.000
15	A	16	LEU	0	-0.026	-0.011	23.004	0.004	0.004	0.000	0.000	0.000
16	A	17	ASP	-1	-0.861	-0.928	21.942	-0.175	-0.175	0.000	0.000	0.000
17	A	18	ASP	-1	-0.910	-0.955	20.385	-0.193	-0.193	0.000	0.000	0.000
18	A	19	LEU	0	-0.047	-0.029	17.874	-0.025	-0.025	0.000	0.000	0.000
19	A	20	TRP	0	0.092	0.020	16.957	-0.067	-0.067	0.000	0.000	0.000
20	A	21	SER	0	-0.018	-0.007	16.069	-0.032	-0.032	0.000	0.000	0.000
21	A	22	ASP	-1	-0.843	-0.901	14.037	-0.494	-0.494	0.000	0.000	0.000
22	A	23	PHE	0	0.005	-0.004	12.478	-0.104	-0.104	0.000	0.000	0.000
23	A	24	GLN	0	-0.025	-0.034	11.633	-0.106	-0.106	0.000	0.000	0.000
24	A	25	GLN	0	-0.050	-0.008	9.553	-0.017	-0.017	0.000	0.000	0.000
25	A	26	LYS	1	0.762	0.868	7.677	0.379	0.379	0.000	0.000	0.000
26	A	27	PHE	0	-0.028	-0.011	6.890	-0.484	-0.484	0.000	0.000	0.000
27	A	28	GLU	-1	-0.866	-0.905	6.225	-0.353	-0.353	0.000	0.000	0.000
28	A	29	VAL	0	0.001	0.001	8.172	0.042	0.042	0.000	0.000	0.000
29	A	30	ILE	0	0.002	0.004	10.682	0.078	0.078	0.000	0.000	0.000
30	A	31	PRO	0	0.011	-0.002	13.629	0.012	0.012	0.000	0.000	0.000
31	A	32	ALA	0	0.037	0.028	17.476	0.023	0.023	0.000	0.000	0.000
32	A	33	ASN	0	-0.039	-0.010	19.606	0.024	0.024	0.000	0.000	0.000
33	A	34	LEU	0	0.019	0.022	22.415	0.011	0.011	0.000	0.000	0.000
34	A	35	THR	0	0.027	0.016	24.975	0.004	0.004	0.000	0.000	0.000
35	A	36	THR	0	0.032	0.007	28.384	0.000	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.004	0.008	28.271	0.003	0.003	0.000	0.000	0.000
37	A	38	ASP	-1	-0.891	-0.956	28.462	-0.040	-0.040	0.000	0.000	0.000
38	A	39	GLY	0	-0.025	-0.012	28.079	0.004	0.004	0.000	0.000	0.000
39	A	40	PHE	0	-0.027	-0.015	20.581	0.001	0.001	0.000	0.000	0.000
40	A	41	LYS	1	0.896	0.929	23.851	0.035	0.035	0.000	0.000	0.000
41	A	42	GLN	0	-0.054	-0.042	25.099	-0.001	-0.001	0.000	0.000	0.000
42	A	43	ALA	0	0.021	0.014	21.391	0.008	0.008	0.000	0.000	0.000
43	A	44	LEU	0	-0.043	-0.022	19.399	0.004	0.004	0.000	0.000	0.000
44	A	45	ARG	1	0.879	0.946	20.825	0.021	0.021	0.000	0.000	0.000
45	A	46	GLU	-1	-0.917	-0.932	22.261	0.019	0.019	0.000	0.000	0.000
46	A	47	LYS	1	0.839	0.910	15.100	-0.041	-0.041	0.000	0.000	0.000
47	A	48	ARG	1	0.898	0.957	16.938	0.071	0.071	0.000	0.000	0.000
48	A	49	TYR	0	-0.040	-0.041	14.808	0.014	0.014	0.000	0.000	0.000
49	A	50	GLY	0	0.018	0.018	12.292	-0.034	-0.034	0.000	0.000	0.000
50	A	51	ASP	-1	-0.882	-0.939	10.584	-0.013	-0.013	0.000	0.000	0.000
51	A	52	PHE	0	0.045	0.026	10.084	-0.048	-0.048	0.000	0.000	0.000
52	A	53	GLU	-1	-0.819	-0.899	7.571	-0.901	-0.901	0.000	0.000	0.000
53	A	54	ALA	0	-0.001	-0.008	11.295	0.042	0.042	0.000	0.000	0.000
54	A	55	ILE	0	-0.016	0.006	13.976	0.009	0.009	0.000	0.000	0.000
55	A	56	ILE	0	0.019	0.008	16.664	-0.002	-0.002	0.000	0.000	0.000
56	A	57	LYS	1	0.858	0.934	18.648	0.158	0.158	0.000	0.000	0.000
57	A	58	LEU	0	0.010	-0.001	19.893	0.004	0.004	0.000	0.000	0.000
58	A	59	ALA	0	0.032	0.023	23.534	0.007	0.007	0.000	0.000	0.000
59	A	60	VAL	0	-0.010	-0.019	27.294	-0.002	-0.002	0.000	0.000	0.000
60	A	61	GLU	-1	-0.830	-0.913	29.966	-0.113	-0.113	0.000	0.000	0.000
61	A	62	ASN	0	0.010	0.022	24.458	0.016	0.016	0.000	0.000	0.000
62	A	63	GLY	0	0.066	0.021	25.409	-0.007	-0.007	0.000	0.000	0.000
63	A	64	THR	0	-0.010	0.008	26.255	0.003	0.003	0.000	0.000	0.000
64	A	65	GLU	-1	-0.872	-0.938	27.789	-0.089	-0.089	0.000	0.000	0.000
65	A	66	SER	0	-0.059	-0.037	25.442	0.003	0.003	0.000	0.000	0.000
66	A	67	TYR	0	-0.038	0.006	27.490	-0.002	-0.002	0.000	0.000	0.000
67	A	68	PRO	0	0.013	0.003	30.319	0.005	0.005	0.000	0.000	0.000
68	A	69	TRP	0	0.044	-0.012	21.343	-0.003	-0.003	0.000	0.000	0.000
69	A	70	ASN	0	0.039	0.023	28.284	-0.004	-0.004	0.000	0.000	0.000
70	A	71	ALA	0	0.102	0.031	28.387	-0.004	-0.004	0.000	0.000	0.000
71	A	72	ASP	-1	-0.851	-0.913	28.240	-0.041	-0.041	0.000	0.000	0.000
72	A	73	LEU	0	0.039	0.030	25.070	0.003	0.003	0.000	0.000	0.000
73	A	74	ILE	0	-0.001	-0.008	23.767	-0.004	-0.004	0.000	0.000	0.000
74	A	75	SER	0	-0.095	-0.059	23.265	-0.003	-0.003	0.000	0.000	0.000
75	A	76	HIS	0	-0.008	-0.017	23.134	0.013	0.013	0.000	0.000	0.000
76	A	77	LEU	0	-0.009	0.017	18.979	-0.001	-0.001	0.000	0.000	0.000
77	A	78	PRO	0	0.018	0.017	14.629	0.022	0.022	0.000	0.000	0.000
78	A	79	SER	0	0.002	-0.025	15.933	-0.026	-0.026	0.000	0.000	0.000
79	A	80	SER	0	-0.034	-0.015	10.903	0.033	0.033	0.000	0.000	0.000
80	A	81	LEU	0	-0.067	-0.015	12.412	-0.089	-0.089	0.000	0.000	0.000
81	A	82	LYS	1	0.947	0.971	10.262	0.596	0.596	0.000	0.000	0.000
82	A	83	VAL	0	-0.038	-0.020	14.505	0.029	0.029	0.000	0.000	0.000
83	A	84	PHE	0	0.007	0.010	16.622	-0.022	-0.022	0.000	0.000	0.000
84	A	85	ALA	0	-0.012	-0.003	19.314	0.019	0.019	0.000	0.000	0.000
85	A	86	ALA	0	-0.005	-0.010	20.935	-0.004	-0.004	0.000	0.000	0.000
86	A	87	ALA	0	0.014	0.029	24.063	0.005	0.005	0.000	0.000	0.000
87	A	88	GLY	0	0.010	0.013	26.690	0.008	0.008	0.000	0.000	0.000
88	A	89	ALA	0	-0.014	-0.009	29.505	-0.007	-0.007	0.000	0.000	0.000
89	A	90	GLY	0	0.014	-0.001	31.833	-0.001	-0.001	0.000	0.000	0.000
90	A	91	PHE	0	0.008	-0.015	29.348	-0.008	-0.008	0.000	0.000	0.000
91	A	92	ASP	-1	-0.810	-0.891	31.225	-0.081	-0.081	0.000	0.000	0.000
92	A	93	TRP	0	-0.021	0.006	25.476	0.004	0.004	0.000	0.000	0.000
93	A	94	LEU	0	-0.039	-0.019	25.888	-0.001	-0.001	0.000	0.000	0.000
94	A	95	ASP	-1	-0.860	-0.923	29.428	-0.074	-0.074	0.000	0.000	0.000
95	A	96	LEU	0	-0.016	-0.021	26.405	-0.005	-0.005	0.000	0.000	0.000
96	A	97	ASP	-1	-0.871	-0.938	27.566	-0.089	-0.089	0.000	0.000	0.000
97	A	98	ALA	0	0.001	0.001	28.414	0.000	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.046	-0.018	21.628	-0.001	-0.001	0.000	0.000	0.000
99	A	100	ASN	0	-0.012	-0.021	23.468	-0.002	-0.002	0.000	0.000	0.000
100	A	101	GLU	-1	-0.858	-0.931	24.760	-0.084	-0.084	0.000	0.000	0.000
101	A	102	ARG	1	0.827	0.936	20.470	0.087	0.087	0.000	0.000	0.000
102	A	103	GLY	0	-0.042	-0.018	20.889	-0.005	-0.005	0.000	0.000	0.000
103	A	104	VAL	0	-0.016	0.007	18.362	-0.023	-0.023	0.000	0.000	0.000
104	A	105	ALA	0	-0.029	-0.012	19.164	0.021	0.021	0.000	0.000	0.000
105	A	106	PHE	0	0.043	0.008	20.295	-0.018	-0.018	0.000	0.000	0.000
106	A	107	ALA	0	-0.009	-0.006	22.015	0.003	0.003	0.000	0.000	0.000
107	A	108	ASN	0	0.017	0.017	23.724	-0.008	-0.008	0.000	0.000	0.000
108	A	109	SER	0	0.013	-0.007	25.656	-0.017	-0.017	0.000	0.000	0.000
109	A	110	ARG	1	0.920	0.954	27.584	0.151	0.151	0.000	0.000	0.000
110	A	111	GLY	0	0.014	0.003	29.760	-0.008	-0.008	0.000	0.000	0.000
111	A	112	ALA	0	0.007	0.007	29.348	0.004	0.004	0.000	0.000	0.000
112	A	113	GLY	0	0.057	0.032	31.227	0.003	0.003	0.000	0.000	0.000
113	A	114	ASP	-1	-0.906	-0.949	34.764	-0.098	-0.098	0.000	0.000	0.000
114	A	115	THR	0	-0.005	0.006	36.533	0.004	0.004	0.000	0.000	0.000
115	A	116	ALA	0	0.041	0.032	37.607	0.004	0.004	0.000	0.000	0.000
116	A	117	THR	0	0.023	0.000	38.157	0.005	0.005	0.000	0.000	0.000
117	A	118	SER	0	-0.035	-0.036	40.668	0.006	0.006	0.000	0.000	0.000
118	A	119	ASP	-1	-0.822	-0.901	42.289	-0.067	-0.067	0.000	0.000	0.000
119	A	120	LEU	0	-0.022	0.012	43.495	0.004	0.004	0.000	0.000	0.000
120	A	121	ALA	0	0.044	0.003	44.986	0.004	0.004	0.000	0.000	0.000
121	A	122	LEU	0	-0.015	-0.008	46.821	0.004	0.004	0.000	0.000	0.000
122	A	123	TYR	0	0.012	0.005	48.216	0.003	0.003	0.000	0.000	0.000
123	A	124	LEU	0	-0.005	0.001	48.322	0.003	0.003	0.000	0.000	0.000
124	A	125	ILE	0	0.015	0.006	50.109	0.003	0.003	0.000	0.000	0.000
125	A	126	LEU	0	-0.020	-0.018	51.903	0.003	0.003	0.000	0.000	0.000
126	A	127	SER	0	-0.005	0.000	54.035	0.003	0.003	0.000	0.000	0.000
127	A	128	VAL	0	0.005	0.005	55.157	0.002	0.002	0.000	0.000	0.000
128	A	129	PHE	0	-0.019	-0.005	56.760	0.002	0.002	0.000	0.000	0.000
129	A	130	ARG	1	0.887	0.937	58.877	0.037	0.037	0.000	0.000	0.000
130	A	131	LEU	0	0.018	0.020	60.115	0.001	0.001	0.000	0.000	0.000
131	A	132	ALA	0	0.014	0.002	57.170	0.001	0.001	0.000	0.000	0.000
132	A	133	SER	0	0.054	0.033	56.469	0.001	0.001	0.000	0.000	0.000
133	A	134	TYR	0	-0.037	-0.052	58.166	0.001	0.001	0.000	0.000	0.000
134	A	135	SER	0	0.039	0.009	61.369	0.001	0.001	0.000	0.000	0.000
135	A	136	GLU	-1	-0.963	-0.975	55.523	-0.040	-0.040	0.000	0.000	0.000
136	A	137	ARG	1	0.838	0.914	58.912	0.034	0.034	0.000	0.000	0.000
137	A	138	ALA	0	0.029	0.023	61.477	0.001	0.001	0.000	0.000	0.000
138	A	139	ALA	0	-0.004	0.006	62.009	0.001	0.001	0.000	0.000	0.000
139	A	140	ARG	1	0.925	0.955	55.899	0.037	0.037	0.000	0.000	0.000
140	A	141	THR	0	-0.031	-0.017	62.394	0.001	0.001	0.000	0.000	0.000
141	A	142	GLY	0	-0.018	0.001	65.703	0.001	0.001	0.000	0.000	0.000
142	A	143	ASP	-1	-0.817	-0.887	67.092	-0.022	-0.022	0.000	0.000	0.000
143	A	144	PRO	0	-0.011	-0.015	70.485	0.000	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.843	-0.924	72.390	-0.021	-0.021	0.000	0.000	0.000
145	A	146	THR	0	-0.063	-0.046	68.296	0.000	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.034	-0.007	65.676	-0.001	-0.001	0.000	0.000	0.000
147	A	148	ASN	0	-0.009	-0.011	69.577	-0.001	-0.001	0.000	0.000	0.000
148	A	149	ARG	1	0.916	0.952	70.306	0.024	0.024	0.000	0.000	0.000
149	A	150	VAL	0	0.011	-0.002	66.149	0.000	0.000	0.000	0.000	0.000
150	A	151	HIS	0	0.004	0.013	68.177	-0.001	-0.001	0.000	0.000	0.000
151	A	152	LEU	0	-0.014	-0.008	69.210	0.000	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.839	-0.870	69.216	-0.026	-0.026	0.000	0.000	0.000
153	A	154	ILE	0	0.052	0.026	64.087	0.000	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.001	0.005	67.527	-0.001	-0.001	0.000	0.000	0.000
155	A	156	LYS	1	0.805	0.892	69.585	0.025	0.025	0.000	0.000	0.000
156	A	157	SER	0	-0.020	-0.017	66.821	0.000	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.000	0.027	64.066	-0.001	-0.001	0.000	0.000	0.000
158	A	159	HIS	0	0.002	0.004	63.163	0.000	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.043	-0.034	60.958	-0.002	-0.002	0.000	0.000	0.000
160	A	161	PRO	0	0.081	0.034	56.420	0.001	0.001	0.000	0.000	0.000
161	A	162	ARG	1	0.992	1.001	58.669	0.035	0.035	0.000	0.000	0.000
162	A	163	GLY	0	-0.060	-0.028	59.474	0.001	0.001	0.000	0.000	0.000
163	A	164	HIS	0	-0.042	-0.005	59.649	0.002	0.002	0.000	0.000	0.000
164	A	165	VAL	0	-0.019	-0.013	56.975	-0.001	-0.001	0.000	0.000	0.000
165	A	166	LEU	0	-0.005	-0.012	50.400	0.000	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.058	0.019	53.571	0.000	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.048	-0.028	47.937	-0.001	-0.001	0.000	0.000	0.000
168	A	169	VAL	0	0.025	0.010	47.935	0.001	0.001	0.000	0.000	0.000
169	A	170	GLY	0	0.038	0.023	44.706	-0.002	-0.002	0.000	0.000	0.000
170	A	171	LEU	0	-0.034	-0.037	43.996	0.001	0.001	0.000	0.000	0.000
171	A	172	GLY	0	0.047	0.023	39.806	-0.002	-0.002	0.000	0.000	0.000
172	A	173	ALA	0	-0.005	-0.012	36.443	0.003	0.003	0.000	0.000	0.000
173	A	174	ILE	0	0.065	0.032	37.274	0.002	0.002	0.000	0.000	0.000
174	A	175	GLN	0	-0.006	0.001	40.091	0.003	0.003	0.000	0.000	0.000
175	A	176	LYS	1	0.899	0.946	40.234	0.079	0.079	0.000	0.000	0.000
176	A	177	GLU	-1	-0.770	-0.848	39.689	-0.075	-0.075	0.000	0.000	0.000
177	A	178	ILE	0	-0.027	-0.010	42.765	0.003	0.003	0.000	0.000	0.000
178	A	179	ALA	0	-0.002	0.000	45.741	0.003	0.003	0.000	0.000	0.000
179	A	180	ARG	1	0.861	0.903	42.199	0.073	0.073	0.000	0.000	0.000
180	A	181	LYS	1	0.783	0.882	41.896	0.075	0.075	0.000	0.000	0.000
181	A	182	ALA	0	0.024	-0.001	47.973	0.003	0.003	0.000	0.000	0.000
182	A	183	VAL	0	-0.040	-0.008	50.543	0.003	0.003	0.000	0.000	0.000
183	A	184	HIS	0	-0.041	-0.027	48.025	0.001	0.001	0.000	0.000	0.000
184	A	185	GLY	0	-0.019	0.011	50.832	0.001	0.001	0.000	0.000	0.000
185	A	186	LEU	0	-0.054	-0.032	51.800	0.002	0.002	0.000	0.000	0.000
186	A	187	GLY	0	0.005	0.011	54.419	0.002	0.002	0.000	0.000	0.000
187	A	188	MET	0	-0.090	-0.028	54.284	0.001	0.001	0.000	0.000	0.000
188	A	189	LYS	1	0.900	0.940	55.416	0.035	0.035	0.000	0.000	0.000
189	A	190	LEU	0	0.016	0.009	49.072	0.000	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.010	0.022	53.721	0.001	0.001	0.000	0.000	0.000
191	A	192	TYR	0	-0.074	-0.075	46.927	-0.002	-0.002	0.000	0.000	0.000
192	A	193	TYR	0	0.021	0.021	49.663	0.001	0.001	0.000	0.000	0.000
193	A	194	ASP	-1	-0.795	-0.902	43.545	-0.068	-0.068	0.000	0.000	0.000
194	A	195	VAL	0	-0.011	0.003	42.446	0.002	0.002	0.000	0.000	0.000
195	A	196	ALA	0	-0.039	-0.015	42.091	0.001	0.001	0.000	0.000	0.000
196	A	197	PRO	0	-0.038	-0.007	44.098	0.000	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.007	-0.001	43.511	-0.004	-0.004	0.000	0.000	0.000
198	A	199	ASP	-1	-0.802	-0.882	41.753	-0.068	-0.068	0.000	0.000	0.000
199	A	200	ALA	0	0.065	0.007	44.280	0.001	0.001	0.000	0.000	0.000
200	A	201	GLU	-1	-0.964	-0.978	42.790	-0.063	-0.063	0.000	0.000	0.000
201	A	202	THR	0	-0.020	-0.031	42.637	-0.001	-0.001	0.000	0.000	0.000
202	A	203	GLU	-1	-0.852	-0.902	45.079	-0.050	-0.050	0.000	0.000	0.000
203	A	204	LYS	1	0.936	0.975	48.475	0.051	0.051	0.000	0.000	0.000
204	A	205	ALA	0	-0.047	-0.019	46.402	0.002	0.002	0.000	0.000	0.000
205	A	206	LEU	0	-0.025	-0.026	45.287	0.000	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.011	0.007	49.468	0.002	0.002	0.000	0.000	0.000
207	A	208	ALA	0	-0.066	-0.026	49.440	0.001	0.001	0.000	0.000	0.000
208	A	209	GLU	-1	-0.797	-0.858	51.448	-0.038	-0.038	0.000	0.000	0.000
209	A	210	ARG	1	0.891	0.938	47.626	0.050	0.050	0.000	0.000	0.000
210	A	211	VAL	0	-0.029	-0.023	52.437	0.002	0.002	0.000	0.000	0.000
211	A	212	ASP	-1	-0.859	-0.932	52.947	-0.042	-0.042	0.000	0.000	0.000
212	A	213	SER	0	-0.082	-0.066	54.201	0.000	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.037	-0.003	51.043	0.000	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.855	-0.910	54.917	-0.031	-0.031	0.000	0.000	0.000
215	A	216	GLU	-1	-0.859	-0.914	57.502	-0.035	-0.035	0.000	0.000	0.000
216	A	217	LEU	0	-0.027	-0.003	52.159	0.000	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.004	0.006	56.374	0.000	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.875	0.930	58.467	0.032	0.032	0.000	0.000	0.000
219	A	220	ARG	1	0.777	0.851	58.684	0.038	0.038	0.000	0.000	0.000
220	A	221	SER	0	-0.021	-0.015	56.597	-0.001	-0.001	0.000	0.000	0.000
221	A	222	ASP	-1	-0.859	-0.905	58.686	-0.034	-0.034	0.000	0.000	0.000
222	A	223	CYS	0	-0.055	-0.028	54.179	0.001	0.001	0.000	0.000	0.000
223	A	224	VAL	0	0.029	0.034	52.361	-0.001	-0.001	0.000	0.000	0.000
224	A	225	SER	0	-0.015	-0.023	47.698	0.000	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.024	0.009	46.618	-0.001	-0.001	0.000	0.000	0.000
226	A	227	SER	0	-0.049	-0.024	42.794	-0.003	-0.003	0.000	0.000	0.000
227	A	228	VAL	0	0.028	0.014	42.317	-0.001	-0.001	0.000	0.000	0.000
228	A	229	PRO	0	0.016	0.001	37.826	-0.001	-0.001	0.000	0.000	0.000
229	A	230	TYR	0	-0.016	-0.002	39.412	0.003	0.003	0.000	0.000	0.000
230	A	231	MET	0	-0.002	-0.009	38.199	-0.003	-0.003	0.000	0.000	0.000
231	A	232	LYS	1	1.020	0.998	41.017	0.058	0.058	0.000	0.000	0.000
232	A	233	LEU	0	-0.026	-0.021	43.029	0.002	0.002	0.000	0.000	0.000
233	A	234	THR	0	0.005	-0.003	42.943	0.001	0.001	0.000	0.000	0.000
234	A	235	HIS	0	0.030	0.022	45.790	-0.002	-0.002	0.000	0.000	0.000
235	A	236	HIS	0	-0.068	-0.044	47.154	0.003	0.003	0.000	0.000	0.000
236	A	237	LEU	0	-0.014	0.009	47.390	0.001	0.001	0.000	0.000	0.000
237	A	238	ILE	0	-0.068	-0.026	50.422	0.001	0.001	0.000	0.000	0.000
238	A	239	ASP	-1	-0.749	-0.892	53.007	-0.036	-0.036	0.000	0.000	0.000
239	A	240	GLU	-1	-0.935	-0.978	55.843	-0.029	-0.029	0.000	0.000	0.000
240	A	241	ALA	0	-0.022	-0.009	58.633	0.001	0.001	0.000	0.000	0.000
241	A	242	PHE	0	-0.002	-0.005	54.710	0.000	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.052	0.005	55.572	0.000	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.015	0.006	60.210	0.001	0.001	0.000	0.000	0.000
244	A	245	ALA	0	-0.006	-0.006	60.464	0.001	0.001	0.000	0.000	0.000
245	A	246	MET	0	-0.050	0.004	57.706	0.000	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.880	0.936	61.876	0.035	0.035	0.000	0.000	0.000
247	A	248	PRO	0	0.001	-0.002	64.080	-0.001	-0.001	0.000	0.000	0.000
248	A	249	GLY	0	0.003	0.023	65.546	0.000	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.042	-0.023	60.534	-0.001	-0.001	0.000	0.000	0.000
250	A	251	ARG	1	0.956	0.969	57.830	0.036	0.036	0.000	0.000	0.000
251	A	252	ILE	0	0.012	0.005	53.098	-0.001	-0.001	0.000	0.000	0.000
252	A	253	VAL	0	0.003	0.005	49.871	0.000	0.000	0.000	0.000	0.000
253	A	254	ASN	0	0.014	0.001	46.647	-0.003	-0.003	0.000	0.000	0.000
254	A	255	THR	0	0.037	0.010	43.296	0.001	0.001	0.000	0.000	0.000
255	A	256	ALA	0	-0.027	0.003	42.139	-0.004	-0.004	0.000	0.000	0.000
256	A	257	ARG	1	0.882	0.912	37.478	0.071	0.071	0.000	0.000	0.000
257	A	258	GLY	0	0.051	0.025	43.281	0.002	0.002	0.000	0.000	0.000
258	A	259	PRO	0	0.006	-0.004	44.596	0.002	0.002	0.000	0.000	0.000
259	A	260	VAL	0	-0.042	0.003	44.640	0.001	0.001	0.000	0.000	0.000
260	A	261	ILE	0	-0.049	-0.027	47.511	0.001	0.001	0.000	0.000	0.000
261	A	262	SER	0	0.014	0.024	51.056	0.000	0.000	0.000	0.000	0.000
262	A	263	GLN	0	-0.003	-0.030	52.983	0.000	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.852	-0.935	54.585	-0.032	-0.032	0.000	0.000	0.000
264	A	265	ALA	0	0.015	0.012	56.883	0.001	0.001	0.000	0.000	0.000
265	A	266	LEU	0	0.000	0.003	54.314	0.001	0.001	0.000	0.000	0.000
266	A	267	ILE	0	-0.030	-0.015	57.572	0.001	0.001	0.000	0.000	0.000
267	A	268	ALA	0	0.013	0.011	60.240	0.001	0.001	0.000	0.000	0.000
268	A	269	ALA	0	0.005	0.006	60.652	0.001	0.001	0.000	0.000	0.000
269	A	270	LEU	0	-0.022	-0.006	58.670	0.000	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.853	0.912	63.047	0.028	0.028	0.000	0.000	0.000
271	A	272	SER	0	-0.052	-0.027	65.715	0.001	0.001	0.000	0.000	0.000
272	A	273	GLY	0	0.000	0.011	66.529	0.001	0.001	0.000	0.000	0.000
273	A	274	LYS	1	0.739	0.872	63.044	0.030	0.030	0.000	0.000	0.000
274	A	275	LEU	0	-0.010	-0.004	58.544	-0.001	-0.001	0.000	0.000	0.000
275	A	276	LEU	0	-0.031	-0.007	62.554	0.001	0.001	0.000	0.000	0.000
276	A	277	SER	0	-0.031	-0.039	59.328	0.000	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.012	0.007	55.554	0.000	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.005	-0.001	52.938	0.001	0.001	0.000	0.000	0.000
279	A	280	LEU	0	-0.034	-0.012	49.884	-0.001	-0.001	0.000	0.000	0.000
280	A	281	ASP	-1	-0.742	-0.848	43.801	-0.063	-0.063	0.000	0.000	0.000
281	A	282	VAL	0	-0.031	0.003	42.973	-0.001	-0.001	0.000	0.000	0.000
282	A	283	HIS	0	-0.018	-0.031	45.948	0.005	0.005	0.000	0.000	0.000
283	A	284	GLU	-1	-0.835	-0.899	46.825	-0.043	-0.043	0.000	0.000	0.000
284	A	285	PHE	0	0.000	-0.008	47.554	-0.001	-0.001	0.000	0.000	0.000
285	A	286	GLU	-1	-0.829	-0.881	42.472	-0.061	-0.061	0.000	0.000	0.000
286	A	287	PRO	0	-0.010	-0.010	43.690	-0.001	-0.001	0.000	0.000	0.000
287	A	288	GLN	0	-0.039	-0.039	45.863	0.003	0.003	0.000	0.000	0.000
288	A	289	VAL	0	0.019	0.017	49.560	0.000	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.042	0.024	51.506	0.002	0.002	0.000	0.000	0.000
290	A	291	LYS	1	0.943	0.951	54.736	0.033	0.033	0.000	0.000	0.000
291	A	292	GLU	-1	-0.807	-0.894	57.851	-0.028	-0.028	0.000	0.000	0.000
292	A	293	LEU	0	-0.010	-0.006	54.615	0.000	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.038	-0.024	54.293	0.000	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.948	-0.966	58.178	-0.028	-0.028	0.000	0.000	0.000
295	A	296	MET	0	-0.076	-0.007	61.068	0.001	0.001	0.000	0.000	0.000
296	A	297	LYS	1	0.848	0.901	61.993	0.026	0.026	0.000	0.000	0.000
297	A	298	HIS	0	-0.001	-0.011	60.961	-0.001	-0.001	0.000	0.000	0.000
298	A	299	VAL	0	0.053	0.029	55.512	-0.001	-0.001	0.000	0.000	0.000
299	A	300	THR	0	-0.054	-0.032	52.482	0.001	0.001	0.000	0.000	0.000
300	A	301	LEU	0	-0.004	0.000	51.626	-0.001	-0.001	0.000	0.000	0.000
301	A	302	THR	0	-0.020	-0.040	46.950	0.001	0.001	0.000	0.000	0.000
302	A	303	THR	0	-0.028	-0.026	44.212	0.001	0.001	0.000	0.000	0.000
303	A	304	HIS	0	-0.073	-0.029	40.026	-0.006	-0.006	0.000	0.000	0.000
304	A	305	ILE	0	-0.001	-0.020	41.015	-0.004	-0.004	0.000	0.000	0.000
305	A	306	GLY	0	0.010	0.003	41.244	-0.002	-0.002	0.000	0.000	0.000
306	A	307	GLY	0	-0.005	-0.007	37.123	-0.001	-0.001	0.000	0.000	0.000
307	A	308	VAL	0	-0.054	-0.022	36.371	-0.007	-0.007	0.000	0.000	0.000
308	A	309	ALA	0	0.028	0.018	36.442	0.005	0.005	0.000	0.000	0.000
309	A	310	ILE	0	0.039	0.014	33.128	-0.006	-0.006	0.000	0.000	0.000
310	A	311	GLU	-1	-0.878	-0.951	32.377	-0.103	-0.103	0.000	0.000	0.000
311	A	312	THR	0	-0.036	-0.021	31.496	-0.009	-0.009	0.000	0.000	0.000
312	A	313	PHE	0	-0.021	-0.011	30.146	-0.009	-0.009	0.000	0.000	0.000
313	A	314	HIS	0	0.009	0.009	27.722	-0.013	-0.013	0.000	0.000	0.000
314	A	315	GLU	-1	-0.736	-0.822	26.404	-0.191	-0.191	0.000	0.000	0.000
315	A	316	PHE	0	-0.010	-0.023	26.216	-0.012	-0.012	0.000	0.000	0.000
316	A	317	GLU	-1	-0.698	-0.839	23.229	-0.201	-0.201	0.000	0.000	0.000
317	A	318	ARG	1	0.836	0.879	21.846	0.171	0.171	0.000	0.000	0.000
318	A	319	LEU	0	-0.024	-0.001	21.498	-0.032	-0.032	0.000	0.000	0.000
319	A	320	THR	0	-0.039	-0.022	20.736	-0.030	-0.030	0.000	0.000	0.000
320	A	321	MET	0	0.015	0.028	17.374	-0.044	-0.044	0.000	0.000	0.000
321	A	322	THR	0	-0.021	-0.033	16.639	-0.055	-0.055	0.000	0.000	0.000
322	A	323	ASN	0	-0.017	-0.025	17.773	-0.022	-0.022	0.000	0.000	0.000
323	A	324	ILE	0	0.027	0.015	13.147	-0.011	-0.011	0.000	0.000	0.000
324	A	325	ASP	-1	-0.789	-0.868	12.919	-0.665	-0.665	0.000	0.000	0.000
325	A	326	ARG	1	0.865	0.910	13.147	0.232	0.232	0.000	0.000	0.000
326	A	327	PHE	0	0.002	0.008	14.684	-0.013	-0.013	0.000	0.000	0.000
327	A	328	LEU	0	-0.014	-0.011	9.901	0.017	0.017	0.000	0.000	0.000
328	A	329	LEU	0	0.017	0.026	7.526	-0.176	-0.176	0.000	0.000	0.000
329	A	330	GLN	0	-0.097	-0.057	10.173	0.117	0.117	0.000	0.000	0.000
330	A	331	GLY	0	0.008	0.014	13.102	0.071	0.071	0.000	0.000	0.000
331	A	332	LYS	1	0.832	0.918	14.608	0.380	0.380	0.000	0.000	0.000
332	A	333	PRO	0	0.051	0.018	17.569	-0.024	-0.024	0.000	0.000	0.000
333	A	334	LEU	0	0.037	0.028	18.809	-0.008	-0.008	0.000	0.000	0.000
334	A	335	LEU	0	-0.027	-0.013	21.107	0.021	0.021	0.000	0.000	0.000
335	A	336	THR	0	-0.069	-0.044	23.900	0.014	0.014	0.000	0.000	0.000
336	A	337	PRO	0	-0.003	0.010	24.082	-0.002	-0.002	0.000	0.000	0.000
337	A	338	ALA	0	-0.027	-0.015	25.423	0.014	0.014	0.000	0.000	0.000
338	A	339	GLY	0	0.041	0.029	26.760	-0.004	-0.004	0.000	0.000	0.000
339	A	340	LYS	1	0.821	0.913	25.564	0.102	0.102	0.000	0.000	0.000
340	A	341	VAL	0	-0.007	-0.003	23.464	-0.014	-0.014	0.000	0.000	0.000
341	A	342	PHE	0	-0.005	0.002	19.966	0.012	0.012	0.000	0.000	0.000
342	A	343	ALA	0	-0.013	-0.014	18.491	-0.009	-0.009	0.000	0.000	0.000
343	A	344	PRO	0	-0.003	0.014	15.692	-0.016	-0.016	0.000	0.000	0.000
344	A	345	SER	0	-0.048	-0.024	10.936	0.007	0.007	0.000	0.000	0.000
345	A	346	SER	0	0.036	0.022	7.338	0.017	0.017	0.000	0.000	0.000

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