FMO DATABASE

FMODB ID: 664YZ

Calculation Name: 3CW2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CW2

Chain ID: C

ChEMBL ID:

UniProt ID: Q97Z79

Base Structure: X-ray

Registration Date: 2023-03-14

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3286602.671087
FMO2-HF: Nuclear repulsion	3182459.683892
FMO2-HF: Total energy	-104142.987195
FMO2-MP2: Total energy	-104454.801769

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-49.689	-38.836	11.726	-10.022	-12.556	-0.074

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.008

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	C	3	TYR	0	-0.019	-0.010	3.044	1.510	7.516	0.766	-2.630	-4.142	0.006
4	C	4	SER	0	0.032	0.004	5.054	-0.243	-0.219	-0.001	-0.002	-0.020	0.000
5	C	5	ARG	1	0.965	0.995	8.790	0.640	0.640	0.000	0.000	0.000	0.000
6	C	6	SER	0	-0.022	-0.009	11.960	0.084	0.084	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.933	0.959	10.201	-0.398	-0.398	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.011	-0.009	12.456	0.143	0.143	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.023	0.022	13.107	-0.086	-0.086	0.000	0.000	0.000	0.000
10	C	10	SER	0	-0.003	0.013	15.523	-0.020	-0.020	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.941	-0.983	18.702	0.254	0.254	0.000	0.000	0.000	0.000
12	C	12	GLY	0	-0.031	-0.020	21.110	-0.037	-0.037	0.000	0.000	0.000	0.000
13	C	13	GLU	-1	-0.823	-0.927	14.841	0.174	0.174	0.000	0.000	0.000	0.000
14	C	14	ILE	0	-0.053	-0.024	16.554	0.048	0.048	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.044	-0.016	11.738	-0.035	-0.035	0.000	0.000	0.000	0.000
16	C	16	ILE	0	0.019	-0.013	9.331	-0.093	-0.093	0.000	0.000	0.000	0.000
17	C	17	ALA	0	0.016	0.020	9.458	0.221	0.221	0.000	0.000	0.000	0.000
18	C	18	THR	0	-0.045	-0.004	8.800	-0.140	-0.140	0.000	0.000	0.000	0.000
19	C	19	VAL	0	-0.025	-0.015	10.730	0.111	0.111	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.943	0.975	6.608	-1.946	-1.946	0.000	0.000	0.000	0.000
21	C	21	GLN	0	0.099	0.058	12.696	-0.067	-0.067	0.000	0.000	0.000	0.000
22	C	22	VAL	0	-0.072	-0.035	16.377	-0.005	-0.005	0.000	0.000	0.000	0.000
23	C	23	PHE	0	-0.019	-0.014	18.140	-0.048	-0.048	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.874	-0.925	21.755	0.338	0.338	0.000	0.000	0.000	0.000
25	C	25	TYR	0	-0.024	-0.017	22.429	0.005	0.005	0.000	0.000	0.000	0.000
26	C	26	GLY	0	-0.048	-0.027	22.769	0.019	0.019	0.000	0.000	0.000	0.000
27	C	27	SER	0	-0.003	-0.011	18.166	0.014	0.014	0.000	0.000	0.000	0.000
28	C	28	TYR	0	0.043	0.028	15.226	0.016	0.016	0.000	0.000	0.000	0.000
29	C	29	VAL	0	-0.002	0.008	12.112	0.039	0.039	0.000	0.000	0.000	0.000
30	C	30	SER	0	-0.007	-0.014	8.012	0.035	0.035	0.000	0.000	0.000	0.000
31	C	31	LEU	0	0.020	-0.006	8.919	0.056	0.056	0.000	0.000	0.000	0.000
32	C	32	ASP	-1	-0.840	-0.939	4.699	1.961	2.070	-0.001	-0.005	-0.104	0.000
33	C	33	GLU	-1	-0.823	-0.924	4.028	0.404	0.595	0.001	-0.053	-0.138	0.000
34	C	34	TYR	0	-0.037	-0.028	6.521	-0.556	-0.556	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.030	0.029	3.284	-1.142	-0.760	1.020	-0.658	-0.745	0.004
36	C	36	GLY	0	-0.042	-0.017	3.737	1.199	1.551	0.423	0.221	-0.997	-0.005
37	C	37	LEU	0	-0.033	-0.007	5.984	-0.714	-0.714	0.000	0.000	0.000	0.000
38	C	38	GLN	0	-0.012	-0.015	9.411	-0.240	-0.240	0.000	0.000	0.000	0.000
39	C	39	ALA	0	-0.014	-0.004	11.459	-0.133	-0.133	0.000	0.000	0.000	0.000
40	C	40	PHE	0	-0.039	-0.033	14.362	-0.015	-0.015	0.000	0.000	0.000	0.000
41	C	41	LEU	0	0.023	0.029	17.409	-0.039	-0.039	0.000	0.000	0.000	0.000
42	C	42	PRO	0	0.028	0.030	19.805	-0.016	-0.016	0.000	0.000	0.000	0.000
43	C	43	TRP	0	0.126	0.032	23.468	-0.008	-0.008	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.027	-0.003	25.416	-0.011	-0.011	0.000	0.000	0.000	0.000
45	C	45	GLU	-1	-1.010	-1.018	23.503	0.228	0.228	0.000	0.000	0.000	0.000
46	C	46	VAL	0	0.040	0.034	23.261	0.024	0.024	0.000	0.000	0.000	0.000
47	C	47	SER	0	-0.029	-0.010	25.284	-0.023	-0.023	0.000	0.000	0.000	0.000
48	C	48	SER	0	0.079	0.047	27.984	-0.013	-0.013	0.000	0.000	0.000	0.000
49	C	49	LYS	1	0.948	0.967	31.660	-0.137	-0.137	0.000	0.000	0.000	0.000
50	C	50	TRP	0	0.013	-0.005	32.495	-0.005	-0.005	0.000	0.000	0.000	0.000
51	C	51	VAL	0	-0.010	-0.003	33.644	0.004	0.004	0.000	0.000	0.000	0.000
52	C	52	LYS	1	0.954	0.998	28.539	-0.229	-0.229	0.000	0.000	0.000	0.000
53	C	53	ASN	0	0.026	-0.015	28.532	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	54	ILE	0	0.025	0.009	22.307	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	55	ARG	1	1.005	1.008	23.045	-0.220	-0.220	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.907	-0.961	23.154	0.300	0.300	0.000	0.000	0.000	0.000
57	C	57	VAL	0	-0.065	-0.013	22.838	0.008	0.008	0.000	0.000	0.000	0.000
58	C	58	LEU	0	-0.059	-0.030	18.595	0.011	0.011	0.000	0.000	0.000	0.000
59	C	59	LYS	1	0.973	0.998	18.795	-0.342	-0.342	0.000	0.000	0.000	0.000
60	C	60	GLU	-1	-0.870	-0.952	13.485	0.882	0.882	0.000	0.000	0.000	0.000
61	C	61	ASN	0	0.010	-0.001	11.237	0.070	0.070	0.000	0.000	0.000	0.000
62	C	62	ARG	1	0.895	0.966	12.757	-0.397	-0.397	0.000	0.000	0.000	0.000
63	C	63	LYS	1	0.894	0.937	5.920	-2.011	-2.011	0.000	0.000	0.000	0.000
64	C	64	VAL	0	-0.065	-0.032	12.491	-0.162	-0.162	0.000	0.000	0.000	0.000
65	C	65	ILE	0	0.006	0.002	13.636	0.065	0.065	0.000	0.000	0.000	0.000
66	C	66	VAL	0	-0.025	0.001	14.630	-0.030	-0.030	0.000	0.000	0.000	0.000
67	C	67	LYS	1	0.924	0.959	17.162	-0.204	-0.204	0.000	0.000	0.000	0.000
68	C	68	VAL	0	0.031	0.028	15.885	0.020	0.020	0.000	0.000	0.000	0.000
69	C	69	ILE	0	-0.027	-0.020	18.616	-0.055	-0.055	0.000	0.000	0.000	0.000
70	C	70	ARG	1	0.934	0.961	20.809	-0.321	-0.321	0.000	0.000	0.000	0.000
71	C	71	VAL	0	0.020	0.024	18.819	0.055	0.055	0.000	0.000	0.000	0.000
72	C	72	ASP	-1	-0.878	-0.925	20.594	0.300	0.300	0.000	0.000	0.000	0.000
73	C	73	ARG	1	0.928	0.966	19.771	-0.247	-0.247	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.902	0.962	20.834	-0.344	-0.344	0.000	0.000	0.000	0.000
75	C	75	LYS	1	0.941	0.963	18.569	-0.407	-0.407	0.000	0.000	0.000	0.000
76	C	76	GLY	0	0.083	0.015	16.725	0.077	0.077	0.000	0.000	0.000	0.000
77	C	77	THR	0	-0.052	-0.011	17.504	-0.032	-0.032	0.000	0.000	0.000	0.000
78	C	78	VAL	0	0.049	0.021	14.988	-0.034	-0.034	0.000	0.000	0.000	0.000
79	C	79	ASP	-1	-0.854	-0.932	17.297	0.480	0.480	0.000	0.000	0.000	0.000
80	C	80	VAL	0	-0.049	-0.025	15.812	-0.027	-0.027	0.000	0.000	0.000	0.000
81	C	81	SER	0	0.029	0.010	19.218	-0.012	-0.012	0.000	0.000	0.000	0.000
82	C	82	LEU	0	0.029	-0.006	19.124	0.020	0.020	0.000	0.000	0.000	0.000
83	C	83	LYS	1	0.908	0.926	21.508	-0.201	-0.201	0.000	0.000	0.000	0.000
84	C	84	LYS	1	0.859	0.948	24.745	-0.255	-0.255	0.000	0.000	0.000	0.000
85	C	85	VAL	0	-0.020	0.011	20.063	-0.008	-0.008	0.000	0.000	0.000	0.000
86	C	86	THR	0	0.061	0.035	23.303	-0.007	-0.007	0.000	0.000	0.000	0.000
87	C	87	ASP	-1	-0.912	-0.960	23.419	0.148	0.148	0.000	0.000	0.000	0.000
88	C	88	ASP	-1	-0.900	-0.974	24.935	-0.008	-0.008	0.000	0.000	0.000	0.000
89	C	89	GLU	-1	-0.870	-0.989	20.647	0.068	0.068	0.000	0.000	0.000	0.000
90	C	90	ARG	1	0.961	0.999	19.610	-0.149	-0.149	0.000	0.000	0.000	0.000
91	C	91	ARG	1	0.905	0.937	19.222	-0.039	-0.039	0.000	0.000	0.000	0.000
92	C	92	LYS	1	0.982	1.038	19.044	0.032	0.032	0.000	0.000	0.000	0.000
93	C	93	LYS	1	0.891	0.967	12.617	-0.025	-0.025	0.000	0.000	0.000	0.000
94	C	94	ASN	0	0.033	0.009	14.570	-0.031	-0.031	0.000	0.000	0.000	0.000
95	C	95	LEU	0	-0.047	-0.040	14.961	-0.052	-0.052	0.000	0.000	0.000	0.000
96	C	96	GLN	0	0.058	0.026	13.422	0.031	0.031	0.000	0.000	0.000	0.000
97	C	97	TRP	0	0.048	0.031	5.976	-0.219	-0.219	0.000	0.000	0.000	0.000
98	C	98	LYS	1	0.901	0.960	10.591	0.002	0.002	0.000	0.000	0.000	0.000
99	C	99	LYS	1	0.918	0.957	12.094	0.332	0.332	0.000	0.000	0.000	0.000
100	C	100	ILE	0	0.051	0.036	7.451	-0.132	-0.132	0.000	0.000	0.000	0.000
101	C	101	GLN	0	-0.001	0.008	7.176	-0.350	-0.350	0.000	0.000	0.000	0.000
102	C	102	ARG	1	0.885	0.951	7.923	0.358	0.358	0.000	0.000	0.000	0.000
103	C	103	LEU	0	0.011	0.007	8.954	-0.099	-0.099	0.000	0.000	0.000	0.000
104	C	104	ASP	-1	-0.803	-0.909	2.991	-14.408	-12.726	0.116	-0.948	-0.851	-0.009
105	C	105	LYS	1	0.810	0.930	4.261	3.775	3.828	-0.001	-0.002	-0.049	0.000
106	C	106	ILE	0	0.042	0.010	7.394	0.066	0.066	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.003	-0.002	7.121	0.372	0.372	0.000	0.000	0.000	0.000
108	C	108	GLU	-1	-0.856	-0.936	2.954	-8.708	-7.581	0.087	-0.527	-0.686	-0.006
109	C	109	LEU	0	-0.082	-0.027	7.101	0.769	0.769	0.000	0.000	0.000	0.000
110	C	110	VAL	0	-0.027	-0.020	10.649	0.233	0.233	0.000	0.000	0.000	0.000
111	C	111	SER	0	-0.041	-0.037	8.459	0.151	0.151	0.000	0.000	0.000	0.000
112	C	112	GLN	0	0.035	0.014	9.456	-0.008	-0.008	0.000	0.000	0.000	0.000
113	C	113	LYS	1	0.798	0.929	11.177	1.500	1.500	0.000	0.000	0.000	0.000
114	C	114	LEU	0	0.002	0.019	14.637	0.174	0.174	0.000	0.000	0.000	0.000
115	C	115	LYS	1	0.950	0.979	14.617	0.455	0.455	0.000	0.000	0.000	0.000
116	C	116	LEU	0	-0.032	-0.012	11.594	0.060	0.060	0.000	0.000	0.000	0.000
117	C	117	SER	0	0.069	0.026	8.510	-0.168	-0.168	0.000	0.000	0.000	0.000
118	C	118	GLU	-1	-0.798	-0.898	2.048	-31.088	-30.264	9.317	-5.399	-4.742	-0.064
119	C	119	LYS	1	0.877	0.942	6.060	-0.531	-0.531	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.849	-0.934	7.478	-0.738	-0.738	0.000	0.000	0.000	0.000
121	C	121	ALA	0	-0.002	-0.010	8.228	0.166	0.166	0.000	0.000	0.000	0.000
122	C	122	TRP	0	0.005	-0.018	4.715	1.768	1.871	-0.001	-0.019	-0.082	0.000
123	C	123	GLU	-1	-0.912	-0.946	9.293	-0.092	-0.092	0.000	0.000	0.000	0.000
124	C	124	GLN	0	-0.058	-0.035	11.492	0.145	0.145	0.000	0.000	0.000	0.000
125	C	125	VAL	0	-0.013	0.008	12.443	0.142	0.142	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.012	0.001	10.692	0.161	0.161	0.000	0.000	0.000	0.000
127	C	127	TRP	0	-0.036	-0.030	7.829	0.172	0.172	0.000	0.000	0.000	0.000
128	C	128	LYS	1	0.930	0.959	13.827	0.640	0.640	0.000	0.000	0.000	0.000
129	C	129	LEU	0	0.021	0.015	15.480	0.071	0.071	0.000	0.000	0.000	0.000
130	C	130	GLU	-1	-0.922	-0.977	13.835	-0.542	-0.542	0.000	0.000	0.000	0.000
131	C	131	ALA	0	-0.155	-0.056	17.072	0.097	0.097	0.000	0.000	0.000	0.000
132	C	132	LYN	0	0.054	0.027	20.038	0.013	0.013	0.000	0.000	0.000	0.000
133	C	133	TYR	0	-0.052	-0.033	21.156	0.053	0.053	0.000	0.000	0.000	0.000
134	C	134	GLY	0	0.015	0.025	20.560	-0.020	-0.020	0.000	0.000	0.000	0.000
135	C	135	ASP	-1	-0.860	-0.931	15.042	-0.540	-0.540	0.000	0.000	0.000	0.000
136	C	136	PRO	0	0.057	0.016	13.431	-0.006	-0.006	0.000	0.000	0.000	0.000
137	C	137	ILE	0	-0.048	-0.039	12.443	0.009	0.009	0.000	0.000	0.000	0.000
138	C	138	THR	0	-0.030	-0.019	14.897	0.029	0.029	0.000	0.000	0.000	0.000
139	C	139	ALA	0	0.015	0.024	18.236	0.038	0.038	0.000	0.000	0.000	0.000
140	C	140	ILE	0	-0.027	-0.015	13.729	-0.003	-0.003	0.000	0.000	0.000	0.000
141	C	141	GLU	-1	-0.910	-0.969	17.184	-0.710	-0.710	0.000	0.000	0.000	0.000
142	C	142	LYS	1	0.973	1.001	19.940	0.430	0.430	0.000	0.000	0.000	0.000
143	C	143	ALA	0	-0.008	-0.018	20.390	0.037	0.037	0.000	0.000	0.000	0.000
144	C	144	VAL	0	-0.055	-0.022	19.541	0.030	0.030	0.000	0.000	0.000	0.000
145	C	145	LYS	1	0.820	0.930	22.497	0.370	0.370	0.000	0.000	0.000	0.000
146	C	146	GLU	-1	-0.899	-0.932	25.519	-0.284	-0.284	0.000	0.000	0.000	0.000
147	C	147	GLY	0	-0.036	-0.022	25.460	0.028	0.028	0.000	0.000	0.000	0.000
148	C	148	GLU	-1	-0.939	-0.984	23.932	-0.464	-0.464	0.000	0.000	0.000	0.000
149	C	149	LYS	1	0.892	0.945	24.883	0.295	0.295	0.000	0.000	0.000	0.000
150	C	150	ILE	0	0.054	0.034	21.950	0.002	0.002	0.000	0.000	0.000	0.000
151	C	151	LEU	0	0.034	0.000	18.136	-0.017	-0.017	0.000	0.000	0.000	0.000
152	C	152	ILE	0	-0.019	-0.003	21.713	-0.015	-0.015	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.889	-0.940	24.437	-0.301	-0.301	0.000	0.000	0.000	0.000
154	C	154	ALA	0	-0.026	-0.016	20.450	0.011	0.011	0.000	0.000	0.000	0.000
155	C	155	GLY	0	-0.014	-0.002	21.514	0.011	0.011	0.000	0.000	0.000	0.000
156	C	156	VAL	0	-0.056	-0.025	18.005	-0.010	-0.010	0.000	0.000	0.000	0.000
157	C	157	PRO	0	-0.024	-0.002	18.296	0.060	0.060	0.000	0.000	0.000	0.000
158	C	158	GLU	-1	-0.873	-0.938	21.021	-0.416	-0.416	0.000	0.000	0.000	0.000
159	C	159	ILE	0	-0.010	0.001	21.838	-0.061	-0.061	0.000	0.000	0.000	0.000
160	C	160	TRP	0	-0.013	-0.026	13.271	-0.046	-0.046	0.000	0.000	0.000	0.000
161	C	161	VAL	0	0.016	0.014	17.951	-0.101	-0.101	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.961	0.972	19.072	0.389	0.389	0.000	0.000	0.000	0.000
163	C	163	PRO	0	0.047	0.033	16.958	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	164	LEU	0	0.010	0.006	13.534	-0.070	-0.070	0.000	0.000	0.000	0.000
165	C	165	LEU	0	0.010	-0.007	16.337	-0.025	-0.025	0.000	0.000	0.000	0.000
166	C	166	GLU	-1	-0.963	-0.974	19.328	-0.554	-0.554	0.000	0.000	0.000	0.000
167	C	167	GLU	-1	-0.838	-0.927	13.664	-1.008	-1.008	0.000	0.000	0.000	0.000
168	C	168	ALA	0	-0.025	-0.024	15.647	-0.027	-0.027	0.000	0.000	0.000	0.000
169	C	169	SER	0	-0.038	-0.025	16.539	0.060	0.060	0.000	0.000	0.000	0.000
170	C	170	LYS	1	0.888	0.948	16.141	0.886	0.886	0.000	0.000	0.000	0.000
171	C	171	HIS	0	0.045	0.021	14.406	0.061	0.061	0.000	0.000	0.000	0.000
172	C	172	ALA	0	-0.021	-0.016	17.286	0.062	0.062	0.000	0.000	0.000	0.000
173	C	173	GLU	-1	-0.875	-0.943	20.051	-0.307	-0.307	0.000	0.000	0.000	0.000
174	C	174	GLU	-1	-0.945	-0.965	17.717	-0.618	-0.618	0.000	0.000	0.000	0.000
175	C	175	ARG	1	0.817	0.931	17.981	0.595	0.595	0.000	0.000	0.000	0.000
176	C	176	LYS	1	0.866	0.942	21.708	0.334	0.334	0.000	0.000	0.000	0.000
177	C	177	VAL	0	-0.001	-0.007	25.245	0.026	0.026	0.000	0.000	0.000	0.000
178	C	178	LYS	1	0.902	0.947	28.088	0.166	0.166	0.000	0.000	0.000	0.000
179	C	179	MET	0	-0.026	0.009	31.462	0.015	0.015	0.000	0.000	0.000	0.000
180	C	180	SER	0	-0.009	-0.005	33.857	-0.005	-0.005	0.000	0.000	0.000	0.000
181	C	181	GLY	0	0.027	0.030	37.385	0.008	0.008	0.000	0.000	0.000	0.000
182	C	182	LEU	0	-0.069	-0.052	40.538	-0.002	-0.002	0.000	0.000	0.000	0.000
183	C	183	ILE	0	0.044	0.039	44.141	0.006	0.006	0.000	0.000	0.000	0.000
184	C	184	THR	0	-0.101	-0.062	46.772	0.001	0.001	0.000	0.000	0.000	0.000
185	C	185	VAL	0	0.038	0.029	48.636	0.002	0.002	0.000	0.000	0.000	0.000
186	C	186	ARG	1	0.933	0.955	51.592	0.067	0.067	0.000	0.000	0.000	0.000
187	C	187	THR	0	0.000	0.017	54.317	0.002	0.002	0.000	0.000	0.000	0.000
188	C	188	ASN	0	-0.038	-0.018	56.722	-0.002	-0.002	0.000	0.000	0.000	0.000
189	C	189	GLU	-1	-0.858	-0.937	57.505	-0.064	-0.064	0.000	0.000	0.000	0.000
190	C	190	PRO	0	-0.013	-0.010	60.320	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	191	LEU	0	0.026	0.010	57.120	0.000	0.000	0.000	0.000	0.000	0.000
192	C	192	GLY	0	0.047	0.037	56.331	-0.003	-0.003	0.000	0.000	0.000	0.000
193	C	193	VAL	0	-0.005	-0.020	51.942	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	194	GLU	-1	-0.870	-0.946	51.957	-0.099	-0.099	0.000	0.000	0.000	0.000
195	C	195	LYS	1	0.973	0.995	51.861	0.077	0.077	0.000	0.000	0.000	0.000
196	C	196	ILE	0	-0.044	-0.019	49.226	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	197	LYS	1	0.897	0.940	47.595	0.101	0.101	0.000	0.000	0.000	0.000
198	C	198	GLU	-1	-0.877	-0.914	46.821	-0.096	-0.096	0.000	0.000	0.000	0.000
199	C	199	VAL	0	0.012	-0.008	47.286	-0.003	-0.003	0.000	0.000	0.000	0.000
200	C	200	ILE	0	-0.053	-0.030	43.071	-0.003	-0.003	0.000	0.000	0.000	0.000
201	C	201	SER	0	-0.013	-0.019	42.676	-0.009	-0.009	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.950	0.990	42.422	0.103	0.103	0.000	0.000	0.000	0.000
203	C	203	ALA	0	-0.054	-0.028	42.465	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	204	LEU	0	-0.034	-0.041	38.016	-0.003	-0.003	0.000	0.000	0.000	0.000
205	C	205	GLU	-1	-0.931	-0.956	37.737	-0.140	-0.140	0.000	0.000	0.000	0.000
206	C	206	ASN	0	-0.028	-0.007	35.662	-0.005	-0.005	0.000	0.000	0.000	0.000
207	C	207	ILE	0	0.005	0.007	33.664	0.005	0.005	0.000	0.000	0.000	0.000
208	C	208	GLU	-1	-0.933	-1.009	30.191	-0.256	-0.256	0.000	0.000	0.000	0.000
209	C	209	GLN	0	-0.005	0.019	29.461	-0.021	-0.021	0.000	0.000	0.000	0.000
210	C	210	ASP	-1	-0.933	-0.956	29.760	-0.169	-0.169	0.000	0.000	0.000	0.000
211	C	211	TYR	0	-0.043	-0.033	29.373	0.001	0.001	0.000	0.000	0.000	0.000
212	C	212	GLU	-1	-0.879	-0.926	23.583	-0.377	-0.377	0.000	0.000	0.000	0.000
213	C	213	SER	0	-0.050	-0.060	23.883	-0.016	-0.016	0.000	0.000	0.000	0.000
214	C	214	LEU	0	-0.041	-0.009	24.803	-0.023	-0.023	0.000	0.000	0.000	0.000
215	C	215	LEU	0	0.006	0.004	23.716	-0.017	-0.017	0.000	0.000	0.000	0.000
216	C	216	ASN	0	0.023	-0.012	27.699	0.017	0.017	0.000	0.000	0.000	0.000
217	C	217	ILE	0	0.040	0.034	31.414	0.006	0.006	0.000	0.000	0.000	0.000
218	C	218	LYS	1	0.893	0.946	34.232	0.216	0.216	0.000	0.000	0.000	0.000
219	C	219	ILE	0	0.022	0.011	37.938	0.004	0.004	0.000	0.000	0.000	0.000
220	C	220	TYR	0	-0.027	0.004	38.776	0.007	0.007	0.000	0.000	0.000	0.000
221	C	221	THR	0	0.040	0.002	43.317	0.004	0.004	0.000	0.000	0.000	0.000
222	C	222	ILE	0	-0.053	-0.018	45.524	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	223	GLY	0	-0.016	-0.014	47.248	0.002	0.002	0.000	0.000	0.000	0.000
224	C	224	ALA	0	0.046	0.015	50.977	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	225	PRO	0	-0.003	0.000	53.223	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	226	ARG	1	0.927	0.969	49.083	0.080	0.080	0.000	0.000	0.000	0.000
227	C	227	TYR	0	0.026	0.010	45.925	-0.003	-0.003	0.000	0.000	0.000	0.000
228	C	228	ARG	1	0.885	0.950	39.428	0.133	0.133	0.000	0.000	0.000	0.000
229	C	229	VAL	0	0.026	0.028	38.210	-0.003	-0.003	0.000	0.000	0.000	0.000
230	C	230	ASP	-1	-0.821	-0.929	35.476	-0.159	-0.159	0.000	0.000	0.000	0.000
231	C	231	VAL	0	0.059	0.026	31.138	-0.005	-0.005	0.000	0.000	0.000	0.000
232	C	232	VAL	0	-0.008	-0.007	28.058	0.006	0.006	0.000	0.000	0.000	0.000
233	C	233	GLY	0	0.092	0.045	26.375	-0.013	-0.013	0.000	0.000	0.000	0.000
234	C	234	THR	0	-0.054	0.003	21.250	-0.003	-0.003	0.000	0.000	0.000	0.000
235	C	235	ASN	0	-0.022	-0.036	22.219	0.004	0.004	0.000	0.000	0.000	0.000
236	C	236	PRO	0	0.021	0.017	24.208	0.014	0.014	0.000	0.000	0.000	0.000
237	C	237	LYS	1	0.933	0.974	26.918	0.132	0.132	0.000	0.000	0.000	0.000
238	C	238	GLU	-1	-0.771	-0.893	25.630	-0.216	-0.216	0.000	0.000	0.000	0.000
239	C	239	ALA	0	-0.010	0.015	28.697	0.008	0.008	0.000	0.000	0.000	0.000
240	C	240	SER	0	-0.058	-0.055	30.575	0.013	0.013	0.000	0.000	0.000	0.000
241	C	241	GLU	-1	-0.958	-0.975	30.601	-0.132	-0.132	0.000	0.000	0.000	0.000
242	C	242	ALA	0	0.083	0.040	32.107	0.010	0.010	0.000	0.000	0.000	0.000
243	C	243	LEU	0	-0.073	-0.037	34.002	0.008	0.008	0.000	0.000	0.000	0.000
244	C	244	ASN	0	-0.002	-0.024	36.251	0.007	0.007	0.000	0.000	0.000	0.000
245	C	245	GLN	0	0.045	0.048	36.738	0.011	0.011	0.000	0.000	0.000	0.000
246	C	246	ILE	0	0.014	0.012	35.990	0.005	0.005	0.000	0.000	0.000	0.000
247	C	247	ILE	0	-0.028	-0.032	39.673	0.007	0.007	0.000	0.000	0.000	0.000
248	C	248	SER	0	0.001	-0.004	41.777	0.005	0.005	0.000	0.000	0.000	0.000
249	C	249	ASN	0	0.007	0.001	40.498	0.012	0.012	0.000	0.000	0.000	0.000
250	C	250	LEU	0	-0.038	-0.005	42.670	0.003	0.003	0.000	0.000	0.000	0.000
251	C	251	ILE	0	-0.043	-0.026	45.750	0.005	0.005	0.000	0.000	0.000	0.000
252	C	252	LYS	1	0.804	0.910	46.636	0.087	0.087	0.000	0.000	0.000	0.000
253	C	253	ILE	0	0.011	-0.001	45.922	0.003	0.003	0.000	0.000	0.000	0.000
254	C	254	GLY	0	0.028	0.030	48.998	0.001	0.001	0.000	0.000	0.000	0.000
255	C	255	LYS	1	0.882	0.931	51.053	0.069	0.069	0.000	0.000	0.000	0.000
256	C	256	GLU	-1	-0.833	-0.914	50.283	-0.077	-0.077	0.000	0.000	0.000	0.000
257	C	257	GLU	-1	-0.884	-0.935	52.306	-0.076	-0.076	0.000	0.000	0.000	0.000
258	C	258	ASN	0	-0.053	-0.010	55.022	0.000	0.000	0.000	0.000	0.000	0.000
259	C	259	VAL	0	-0.027	-0.030	51.663	0.000	0.000	0.000	0.000	0.000	0.000
260	C	260	ASP	-1	-0.942	-0.968	52.969	-0.069	-0.069	0.000	0.000	0.000	0.000
261	C	261	ILE	0	0.034	0.022	46.750	-0.003	-0.003	0.000	0.000	0.000	0.000
262	C	262	SER	0	0.001	0.002	49.918	0.002	0.002	0.000	0.000	0.000	0.000
263	C	263	VAL	0	0.006	-0.004	44.869	-0.003	-0.003	0.000	0.000	0.000	0.000
264	C	264	VAL	0	-0.052	-0.040	47.109	0.005	0.005	0.000	0.000	0.000	0.000
265	C	265	LYS	1	0.964	0.992	47.356	0.063	0.063	0.000	0.000	0.000	0.000
266	C	266	LYS	1	0.997	1.002	46.200	0.077	0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)