FMO DATABASE

FMODB ID: J3GG9

Calculation Name: 2WZP-R-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WZP

Chain ID: R

ChEMBL ID:

UniProt ID: D3WAD3

Base Structure: X-ray

Registration Date: 2023-06-20

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	375
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6369300.508444
FMO2-HF: Nuclear repulsion	6220209.434341
FMO2-HF: Total energy	-149091.074103
FMO2-MP2: Total energy	-149530.827662

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(R:1:MET)

Summations of interaction energy for fragment #1(R: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.
-10.655	-4.962	8.789	-5.532	-8.95	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	R	3	GLU	-1	-0.814	-0.903	3.796	-3.515	-1.302	-0.020	-1.056	-1.137	0.005
4	R	4	ALA	0	0.026	-0.002	5.744	0.304	0.304	0.000	0.000	0.000	0.000
5	R	5	ASN	0	-0.042	-0.011	9.023	0.050	0.050	0.000	0.000	0.000	0.000
6	R	6	VAL	0	0.062	0.030	11.257	0.007	0.007	0.000	0.000	0.000	0.000
7	R	7	TYR	0	-0.034	-0.025	13.963	0.054	0.054	0.000	0.000	0.000	0.000
8	R	8	ASP	-1	-0.808	-0.895	17.804	-0.173	-0.173	0.000	0.000	0.000	0.000
9	R	9	ASN	0	-0.012	-0.024	20.850	0.012	0.012	0.000	0.000	0.000	0.000
10	R	10	PHE	0	0.007	0.003	19.918	0.012	0.012	0.000	0.000	0.000	0.000
11	R	11	ASN	0	0.081	0.020	24.603	0.010	0.010	0.000	0.000	0.000	0.000
12	R	12	PRO	0	0.030	0.022	27.938	0.004	0.004	0.000	0.000	0.000	0.000
13	R	13	ASN	0	-0.019	-0.008	30.901	0.007	0.007	0.000	0.000	0.000	0.000
14	R	14	TYR	0	-0.039	-0.008	28.879	0.005	0.005	0.000	0.000	0.000	0.000
15	R	15	TYR	0	0.063	0.003	24.905	0.006	0.006	0.000	0.000	0.000	0.000
16	R	16	ASN	0	0.022	0.018	30.722	0.003	0.003	0.000	0.000	0.000	0.000
17	R	17	ILE	0	-0.013	0.000	33.828	0.005	0.005	0.000	0.000	0.000	0.000
18	R	18	SER	0	-0.020	-0.022	35.141	-0.002	-0.002	0.000	0.000	0.000	0.000
19	R	19	ASP	-1	-0.811	-0.888	35.702	-0.052	-0.052	0.000	0.000	0.000	0.000
20	R	20	PHE	0	0.018	0.010	31.994	0.002	0.002	0.000	0.000	0.000	0.000
21	R	21	SER	0	-0.040	-0.030	35.558	0.002	0.002	0.000	0.000	0.000	0.000
22	R	22	MET	0	0.012	0.036	33.719	-0.002	-0.002	0.000	0.000	0.000	0.000
23	R	23	PRO	0	0.024	0.012	34.303	0.003	0.003	0.000	0.000	0.000	0.000
24	R	24	ASN	0	-0.011	-0.005	37.058	0.001	0.001	0.000	0.000	0.000	0.000
25	R	25	GLY	0	0.007	0.009	39.632	0.002	0.002	0.000	0.000	0.000	0.000
26	R	26	LYS	1	0.907	0.958	39.170	0.039	0.039	0.000	0.000	0.000	0.000
27	R	27	LYS	1	0.884	0.948	38.791	0.039	0.039	0.000	0.000	0.000	0.000
28	R	28	GLU	-1	-0.908	-0.967	34.632	-0.049	-0.049	0.000	0.000	0.000	0.000
29	R	29	LYS	1	0.882	0.948	32.885	0.063	0.063	0.000	0.000	0.000	0.000
30	R	30	ARG	1	0.820	0.908	30.537	0.065	0.065	0.000	0.000	0.000	0.000
31	R	31	GLY	0	0.029	0.040	27.947	-0.003	-0.003	0.000	0.000	0.000	0.000
32	R	32	LEU	0	-0.031	-0.006	22.413	0.001	0.001	0.000	0.000	0.000	0.000
33	R	33	PRO	0	0.003	0.011	21.613	0.008	0.008	0.000	0.000	0.000	0.000
34	R	34	ILE	0	0.007	-0.002	18.734	-0.009	-0.009	0.000	0.000	0.000	0.000
35	R	35	PRO	0	-0.029	-0.026	14.824	0.004	0.004	0.000	0.000	0.000	0.000
36	R	36	LYS	1	0.873	0.942	16.294	0.235	0.235	0.000	0.000	0.000	0.000
37	R	37	ALA	0	-0.010	-0.008	12.214	0.023	0.023	0.000	0.000	0.000	0.000
38	R	38	ARG	1	0.798	0.896	7.987	0.525	0.525	0.000	0.000	0.000	0.000
39	R	39	CYS	0	-0.043	-0.007	7.117	0.157	0.157	0.000	0.000	0.000	0.000
40	R	40	GLN	0	-0.016	-0.021	2.087	0.398	-1.521	6.346	-1.383	-3.044	0.000
41	R	41	VAL	0	-0.028	-0.011	3.594	0.262	0.890	0.003	-0.181	-0.451	0.000
42	R	42	ILE	0	0.015	0.001	2.463	-4.805	-1.996	2.299	-2.100	-3.007	-0.021
43	R	43	ASN	0	-0.021	-0.023	4.281	0.405	0.440	-0.001	-0.019	-0.015	0.000
44	R	44	TYR	0	-0.010	-0.001	2.799	0.179	0.667	0.111	-0.178	-0.420	0.000
45	R	45	GLU	-1	-0.933	-0.973	7.832	0.053	0.053	0.000	0.000	0.000	0.000
46	R	46	LEU	0	-0.039	-0.016	7.464	-0.054	-0.054	0.000	0.000	0.000	0.000
47	R	47	TRP	0	0.024	0.015	11.538	0.079	0.079	0.000	0.000	0.000	0.000
48	R	48	GLU	-1	-0.872	-0.954	15.105	-0.099	-0.099	0.000	0.000	0.000	0.000
49	R	49	THR	0	-0.086	-0.068	16.348	-0.015	-0.015	0.000	0.000	0.000	0.000
50	R	50	GLY	0	0.041	0.028	19.109	-0.007	-0.007	0.000	0.000	0.000	0.000
51	R	51	TYR	0	-0.114	-0.050	20.044	0.006	0.006	0.000	0.000	0.000	0.000
52	R	52	LEU	0	-0.022	-0.023	21.584	0.005	0.005	0.000	0.000	0.000	0.000
53	R	53	TYR	0	-0.002	0.001	18.605	0.001	0.001	0.000	0.000	0.000	0.000
54	R	54	THR	0	-0.014	0.003	18.156	0.000	0.000	0.000	0.000	0.000	0.000
55	R	55	SER	0	0.012	0.014	12.838	0.014	0.014	0.000	0.000	0.000	0.000
56	R	56	SER	0	-0.025	-0.007	12.365	-0.001	-0.001	0.000	0.000	0.000	0.000
57	R	57	ALA	0	0.035	0.004	7.786	-0.004	-0.004	0.000	0.000	0.000	0.000
58	R	58	THR	0	0.004	0.034	8.009	0.121	0.121	0.000	0.000	0.000	0.000
59	R	59	LEU	0	0.005	-0.005	7.248	-0.302	-0.302	0.000	0.000	0.000	0.000
60	R	60	THR	0	-0.004	0.000	4.319	-0.057	0.054	-0.001	-0.009	-0.102	0.000
61	R	61	VAL	0	0.000	0.007	7.439	0.143	0.143	0.000	0.000	0.000	0.000
62	R	62	SER	0	-0.004	0.009	10.714	-0.034	-0.034	0.000	0.000	0.000	0.000
63	R	63	VAL	0	-0.049	-0.009	12.624	0.008	0.008	0.000	0.000	0.000	0.000
64	R	64	GLU	-1	-0.937	-0.972	15.411	-0.155	-0.155	0.000	0.000	0.000	0.000
65	R	65	VAL	0	-0.002	0.001	18.937	-0.011	-0.011	0.000	0.000	0.000	0.000
66	R	66	GLY	0	0.000	0.003	20.949	0.016	0.016	0.000	0.000	0.000	0.000
67	R	67	ASP	-1	-0.807	-0.907	17.114	-0.240	-0.240	0.000	0.000	0.000	0.000
68	R	68	ILE	0	-0.076	-0.036	17.592	0.000	0.000	0.000	0.000	0.000	0.000
69	R	69	VAL	0	0.026	0.008	11.306	-0.024	-0.024	0.000	0.000	0.000	0.000
70	R	70	GLN	0	-0.021	-0.008	13.589	0.024	0.024	0.000	0.000	0.000	0.000
71	R	71	ILE	0	-0.008	0.001	7.483	-0.100	-0.100	0.000	0.000	0.000	0.000
72	R	72	LEU	0	-0.006	-0.014	9.007	0.192	0.192	0.000	0.000	0.000	0.000
73	R	73	PHE	0	0.055	0.016	8.016	-0.237	-0.237	0.000	0.000	0.000	0.000
74	R	74	PRO	0	-0.010	0.013	7.523	0.040	0.040	0.000	0.000	0.000	0.000
75	R	75	GLU	-1	-0.867	-0.932	10.545	0.200	0.200	0.000	0.000	0.000	0.000
76	R	76	VAL	0	-0.013	-0.003	13.380	-0.032	-0.032	0.000	0.000	0.000	0.000
77	R	77	VAL	0	0.033	0.026	17.005	0.022	0.022	0.000	0.000	0.000	0.000
78	R	78	PRO	0	-0.110	-0.047	19.590	-0.005	-0.005	0.000	0.000	0.000	0.000
79	R	79	ILE	0	0.041	0.012	22.800	-0.001	-0.001	0.000	0.000	0.000	0.000
80	R	80	GLU	-1	-0.843	-0.916	25.555	-0.019	-0.019	0.000	0.000	0.000	0.000
81	R	81	GLU	-1	-0.844	-0.928	27.874	-0.057	-0.057	0.000	0.000	0.000	0.000
82	R	82	ALA	0	0.014	-0.001	30.104	-0.001	-0.001	0.000	0.000	0.000	0.000
83	R	83	LEU	0	-0.062	-0.021	33.711	0.001	0.001	0.000	0.000	0.000	0.000
84	R	84	GLY	0	0.046	0.024	35.790	0.002	0.002	0.000	0.000	0.000	0.000
85	R	85	LYS	1	0.932	0.969	27.861	0.044	0.044	0.000	0.000	0.000	0.000
86	R	86	LYS	1	0.957	0.984	28.697	0.010	0.010	0.000	0.000	0.000	0.000
87	R	87	LYS	1	0.829	0.907	23.837	0.072	0.072	0.000	0.000	0.000	0.000
88	R	88	LYS	1	0.928	0.967	20.941	0.021	0.021	0.000	0.000	0.000	0.000
89	R	89	LEU	0	0.007	0.001	19.439	0.000	0.000	0.000	0.000	0.000	0.000
90	R	90	ASN	0	0.059	0.022	15.136	0.029	0.029	0.000	0.000	0.000	0.000
91	R	91	LEU	0	-0.033	-0.003	12.584	0.005	0.005	0.000	0.000	0.000	0.000
92	R	92	ASP	-1	-0.805	-0.897	12.870	-0.338	-0.338	0.000	0.000	0.000	0.000
93	R	93	MET	0	-0.062	-0.021	12.110	0.050	0.050	0.000	0.000	0.000	0.000
94	R	94	VAL	0	-0.006	-0.001	13.184	-0.063	-0.063	0.000	0.000	0.000	0.000
95	R	95	TYR	0	-0.006	-0.019	11.944	0.029	0.029	0.000	0.000	0.000	0.000
96	R	96	LEU	0	-0.001	0.006	16.593	-0.011	-0.011	0.000	0.000	0.000	0.000
97	R	97	VAL	0	0.005	-0.003	15.313	-0.006	-0.006	0.000	0.000	0.000	0.000
98	R	98	THR	0	-0.005	-0.026	17.892	0.021	0.021	0.000	0.000	0.000	0.000
99	R	99	ASP	-1	-0.955	-0.979	18.724	-0.165	-0.165	0.000	0.000	0.000	0.000
100	R	100	VAL	0	-0.021	-0.013	15.561	-0.036	-0.036	0.000	0.000	0.000	0.000
101	R	101	ASP	-1	-0.784	-0.842	16.555	-0.244	-0.244	0.000	0.000	0.000	0.000
102	R	102	GLU	-1	-0.905	-0.991	17.334	-0.197	-0.197	0.000	0.000	0.000	0.000
103	R	103	SER	0	-0.150	-0.077	14.177	-0.005	-0.005	0.000	0.000	0.000	0.000
104	R	104	ASN	0	-0.033	-0.049	10.874	-0.003	-0.003	0.000	0.000	0.000	0.000
105	R	105	LYS	1	0.942	0.987	12.148	0.165	0.165	0.000	0.000	0.000	0.000
106	R	106	ALA	0	0.028	0.009	12.499	0.049	0.049	0.000	0.000	0.000	0.000
107	R	107	THR	0	-0.026	-0.017	13.696	-0.007	-0.007	0.000	0.000	0.000	0.000
108	R	108	LEU	0	-0.039	-0.026	11.367	-0.003	-0.003	0.000	0.000	0.000	0.000
109	R	109	LYS	1	0.880	0.917	15.926	0.145	0.145	0.000	0.000	0.000	0.000
110	R	110	ASN	0	-0.022	-0.020	16.636	-0.012	-0.012	0.000	0.000	0.000	0.000
111	R	111	TYR	0	0.039	-0.035	18.984	0.014	0.014	0.000	0.000	0.000	0.000
112	R	112	PHE	0	0.032	0.007	20.929	0.012	0.012	0.000	0.000	0.000	0.000
113	R	113	TRP	0	0.009	-0.008	22.153	0.011	0.011	0.000	0.000	0.000	0.000
114	R	114	ALA	0	-0.007	0.003	22.279	0.006	0.006	0.000	0.000	0.000	0.000
115	R	115	MET	0	-0.048	-0.008	24.309	0.005	0.005	0.000	0.000	0.000	0.000
116	R	116	ILE	0	-0.029	-0.022	26.627	0.007	0.007	0.000	0.000	0.000	0.000
117	R	117	GLU	-1	-0.835	-0.890	25.543	-0.114	-0.114	0.000	0.000	0.000	0.000
118	R	118	SER	0	-0.046	-0.035	29.506	0.002	0.002	0.000	0.000	0.000	0.000
119	R	119	LEU	0	-0.012	0.035	32.867	0.004	0.004	0.000	0.000	0.000	0.000
120	R	120	ASP	-1	-0.856	-0.927	34.846	-0.056	-0.056	0.000	0.000	0.000	0.000
121	R	121	VAL	0	-0.034	-0.037	36.722	0.001	0.001	0.000	0.000	0.000	0.000
122	R	122	PRO	0	0.051	0.035	39.504	0.002	0.002	0.000	0.000	0.000	0.000
123	R	123	ASN	0	0.108	0.043	42.827	-0.001	-0.001	0.000	0.000	0.000	0.000
124	R	124	ALA	0	-0.039	-0.011	44.521	0.001	0.001	0.000	0.000	0.000	0.000
125	R	125	ILE	0	0.018	0.014	40.317	0.001	0.001	0.000	0.000	0.000	0.000
126	R	126	THR	0	-0.052	-0.038	40.908	0.000	0.000	0.000	0.000	0.000	0.000
127	R	127	LYS	1	0.980	0.976	43.200	0.029	0.029	0.000	0.000	0.000	0.000
128	R	128	THR	0	-0.020	0.005	45.071	0.001	0.001	0.000	0.000	0.000	0.000
129	R	129	THR	0	0.041	-0.003	41.992	-0.001	-0.001	0.000	0.000	0.000	0.000
130	R	130	ASN	0	0.051	0.017	37.274	-0.002	-0.002	0.000	0.000	0.000	0.000
131	R	131	PHE	0	0.010	0.014	37.270	-0.002	-0.002	0.000	0.000	0.000	0.000
132	R	132	ALA	0	0.005	0.012	38.123	-0.002	-0.002	0.000	0.000	0.000	0.000
133	R	133	ILE	0	-0.014	0.000	35.979	-0.001	-0.001	0.000	0.000	0.000	0.000
134	R	134	ILE	0	-0.010	-0.011	32.235	-0.003	-0.003	0.000	0.000	0.000	0.000
135	R	135	ASP	-1	-0.865	-0.906	34.266	-0.051	-0.051	0.000	0.000	0.000	0.000
136	R	136	TYR	0	-0.057	-0.029	36.627	-0.001	-0.001	0.000	0.000	0.000	0.000
137	R	137	LEU	0	-0.021	-0.040	32.330	-0.002	-0.002	0.000	0.000	0.000	0.000
138	R	138	ILE	0	-0.029	-0.001	29.630	-0.006	-0.006	0.000	0.000	0.000	0.000
139	R	139	ASP	-1	-0.731	-0.872	32.184	-0.054	-0.054	0.000	0.000	0.000	0.000
140	R	140	PRO	0	-0.017	0.004	31.444	-0.002	-0.002	0.000	0.000	0.000	0.000
141	R	141	ASN	0	-0.109	-0.058	32.796	0.000	0.000	0.000	0.000	0.000	0.000
142	R	142	LYS	1	0.801	0.907	34.875	0.058	0.058	0.000	0.000	0.000	0.000
143	R	143	ASN	0	-0.064	-0.032	29.805	-0.003	-0.003	0.000	0.000	0.000	0.000
144	R	144	ASN	0	0.097	0.049	28.390	0.005	0.005	0.000	0.000	0.000	0.000
145	R	145	LEU	0	-0.057	-0.022	23.061	-0.005	-0.005	0.000	0.000	0.000	0.000
146	R	146	MET	0	-0.052	0.011	26.627	0.010	0.010	0.000	0.000	0.000	0.000
147	R	147	SER	0	0.045	0.014	26.215	-0.007	-0.007	0.000	0.000	0.000	0.000
148	R	148	TYR	0	-0.055	-0.064	26.547	0.005	0.005	0.000	0.000	0.000	0.000
149	R	149	GLY	0	0.042	0.026	29.792	0.005	0.005	0.000	0.000	0.000	0.000
150	R	150	TYR	0	-0.061	-0.066	28.847	-0.007	-0.007	0.000	0.000	0.000	0.000
151	R	151	PHE	0	-0.034	-0.003	28.394	0.005	0.005	0.000	0.000	0.000	0.000
152	R	152	PHE	0	0.019	-0.009	29.556	-0.002	-0.002	0.000	0.000	0.000	0.000
153	R	153	ASN	0	-0.018	0.004	31.807	0.002	0.002	0.000	0.000	0.000	0.000
154	R	154	SER	0	0.051	-0.006	34.824	-0.001	-0.001	0.000	0.000	0.000	0.000
155	R	155	SER	0	-0.024	-0.004	37.782	-0.001	-0.001	0.000	0.000	0.000	0.000
156	R	156	ILE	0	0.007	0.003	31.994	0.001	0.001	0.000	0.000	0.000	0.000
157	R	157	PHE	0	0.013	0.012	31.623	0.001	0.001	0.000	0.000	0.000	0.000
158	R	158	ALA	0	0.004	0.004	37.507	0.000	0.000	0.000	0.000	0.000	0.000
159	R	159	GLY	0	0.002	0.013	40.573	0.002	0.002	0.000	0.000	0.000	0.000
160	R	160	LYS	1	0.874	0.939	41.876	0.027	0.027	0.000	0.000	0.000	0.000
161	R	161	ALA	0	-0.009	0.017	40.773	0.000	0.000	0.000	0.000	0.000	0.000
162	R	162	THR	0	-0.025	-0.008	39.268	0.001	0.001	0.000	0.000	0.000	0.000
163	R	163	ILE	0	-0.018	-0.010	41.447	-0.002	-0.002	0.000	0.000	0.000	0.000
164	R	164	ASN	0	-0.003	0.000	40.165	-0.002	-0.002	0.000	0.000	0.000	0.000
165	R	165	ARG	1	0.958	0.966	36.938	0.040	0.040	0.000	0.000	0.000	0.000
166	R	166	LYS	1	0.949	0.962	42.413	0.033	0.033	0.000	0.000	0.000	0.000
167	R	167	ALA	0	0.006	0.028	45.375	0.001	0.001	0.000	0.000	0.000	0.000
168	R	168	GLU	-1	-0.926	-0.952	43.909	-0.035	-0.035	0.000	0.000	0.000	0.000
169	R	169	THR	0	-0.022	-0.023	41.105	0.000	0.000	0.000	0.000	0.000	0.000
170	R	170	SER	0	-0.035	-0.010	37.733	0.001	0.001	0.000	0.000	0.000	0.000
171	R	171	SER	0	0.112	0.070	34.008	-0.001	-0.001	0.000	0.000	0.000	0.000
172	R	172	ALA	0	0.029	-0.010	32.724	0.002	0.002	0.000	0.000	0.000	0.000
173	R	173	HIS	0	-0.018	0.003	27.631	-0.004	-0.004	0.000	0.000	0.000	0.000
174	R	174	ASP	-1	-0.873	-0.957	31.008	-0.056	-0.056	0.000	0.000	0.000	0.000
175	R	175	VAL	0	-0.044	-0.030	33.506	0.003	0.003	0.000	0.000	0.000	0.000
176	R	176	ALA	0	0.024	0.024	30.158	0.003	0.003	0.000	0.000	0.000	0.000
177	R	177	LYS	1	1.006	1.008	28.358	0.061	0.061	0.000	0.000	0.000	0.000
178	R	178	ARG	1	0.801	0.924	30.922	0.043	0.043	0.000	0.000	0.000	0.000
179	R	179	ILE	0	0.003	-0.007	33.522	0.003	0.003	0.000	0.000	0.000	0.000
180	R	180	PHE	0	-0.010	-0.007	27.900	0.002	0.002	0.000	0.000	0.000	0.000
181	R	181	SER	0	-0.019	-0.011	31.251	0.003	0.003	0.000	0.000	0.000	0.000
182	R	182	LYS	1	0.861	0.946	32.428	0.030	0.030	0.000	0.000	0.000	0.000
183	R	183	VAL	0	-0.021	-0.015	32.083	0.002	0.002	0.000	0.000	0.000	0.000
184	R	184	GLN	0	-0.033	-0.010	30.959	0.003	0.003	0.000	0.000	0.000	0.000
185	R	185	PHE	0	-0.030	-0.013	27.878	0.003	0.003	0.000	0.000	0.000	0.000
186	R	186	GLN	0	-0.002	-0.011	24.087	-0.006	-0.006	0.000	0.000	0.000	0.000
187	R	187	PRO	0	-0.025	0.006	24.343	0.002	0.002	0.000	0.000	0.000	0.000
188	R	188	THR	0	0.012	0.007	20.364	-0.005	-0.005	0.000	0.000	0.000	0.000
189	R	189	THR	0	0.000	-0.013	19.767	0.007	0.007	0.000	0.000	0.000	0.000
190	R	190	THR	0	-0.020	0.000	19.251	-0.014	-0.014	0.000	0.000	0.000	0.000
191	R	191	ILE	0	0.024	0.008	17.632	0.008	0.008	0.000	0.000	0.000	0.000
192	R	192	GLN	0	-0.049	-0.010	19.485	-0.007	-0.007	0.000	0.000	0.000	0.000
193	R	193	HIS	0	0.040	0.022	20.733	0.006	0.006	0.000	0.000	0.000	0.000
194	R	194	ALA	0	-0.013	-0.017	24.026	0.003	0.003	0.000	0.000	0.000	0.000
195	R	195	PRO	0	-0.020	-0.011	27.086	0.003	0.003	0.000	0.000	0.000	0.000
196	R	196	SER	0	-0.041	0.000	28.354	0.004	0.004	0.000	0.000	0.000	0.000
197	R	197	GLU	-1	-0.870	-0.947	30.787	-0.031	-0.031	0.000	0.000	0.000	0.000
198	R	198	THR	0	-0.068	-0.038	32.131	0.000	0.000	0.000	0.000	0.000	0.000
199	R	199	ASP	-1	-0.810	-0.901	30.822	-0.062	-0.062	0.000	0.000	0.000	0.000
200	R	200	PRO	0	0.029	0.014	28.739	-0.002	-0.002	0.000	0.000	0.000	0.000
201	R	201	ARG	1	0.790	0.870	27.019	0.059	0.059	0.000	0.000	0.000	0.000
202	R	202	ASN	0	0.016	0.027	20.019	0.002	0.002	0.000	0.000	0.000	0.000
203	R	203	LEU	0	-0.045	-0.030	24.106	0.002	0.002	0.000	0.000	0.000	0.000
204	R	204	LEU	0	0.052	0.033	21.401	-0.011	-0.011	0.000	0.000	0.000	0.000
205	R	205	PHE	0	-0.054	-0.025	23.857	0.012	0.012	0.000	0.000	0.000	0.000
206	R	206	ILE	0	0.033	0.026	23.858	-0.011	-0.011	0.000	0.000	0.000	0.000
207	R	207	ASN	0	-0.021	-0.020	24.069	-0.001	-0.001	0.000	0.000	0.000	0.000
208	R	208	PHE	0	0.049	0.019	25.708	-0.002	-0.002	0.000	0.000	0.000	0.000
209	R	209	ALA	0	0.005	-0.006	25.585	0.005	0.005	0.000	0.000	0.000	0.000
210	R	210	SER	0	0.065	0.024	25.686	0.001	0.001	0.000	0.000	0.000	0.000
211	R	211	ARG	1	0.806	0.878	24.153	0.003	0.003	0.000	0.000	0.000	0.000
212	R	212	ASN	0	-0.111	-0.062	27.136	0.003	0.003	0.000	0.000	0.000	0.000
213	R	213	TRP	0	0.062	0.041	30.923	-0.002	-0.002	0.000	0.000	0.000	0.000
214	R	214	ASN	0	-0.023	-0.006	33.000	-0.002	-0.002	0.000	0.000	0.000	0.000
215	R	215	ARG	1	0.819	0.876	29.338	0.033	0.033	0.000	0.000	0.000	0.000
216	R	216	LYS	1	0.914	0.973	32.626	0.015	0.015	0.000	0.000	0.000	0.000
217	R	217	ARG	1	0.901	0.962	32.323	0.014	0.014	0.000	0.000	0.000	0.000
218	R	218	ILE	0	0.004	0.012	27.543	0.002	0.002	0.000	0.000	0.000	0.000
219	R	219	THR	0	-0.062	-0.023	31.416	0.000	0.000	0.000	0.000	0.000	0.000
220	R	220	THR	0	0.054	0.014	27.082	0.002	0.002	0.000	0.000	0.000	0.000
221	R	221	ARG	1	0.874	0.924	28.801	-0.019	-0.019	0.000	0.000	0.000	0.000
222	R	222	VAL	0	-0.016	0.018	24.895	0.003	0.003	0.000	0.000	0.000	0.000
223	R	223	ASP	-1	-0.842	-0.934	25.882	0.022	0.022	0.000	0.000	0.000	0.000
224	R	224	ILE	0	0.068	0.030	25.471	0.002	0.002	0.000	0.000	0.000	0.000
225	R	225	LYS	1	0.947	0.972	22.349	-0.049	-0.049	0.000	0.000	0.000	0.000
226	R	226	GLN	0	-0.067	-0.022	21.024	0.003	0.003	0.000	0.000	0.000	0.000
227	R	227	SER	0	0.041	0.026	19.512	0.001	0.001	0.000	0.000	0.000	0.000
228	R	228	VAL	0	0.005	0.009	21.332	-0.001	-0.001	0.000	0.000	0.000	0.000
229	R	229	THR	0	-0.045	-0.004	22.679	-0.003	-0.003	0.000	0.000	0.000	0.000
230	R	230	MET	0	0.018	-0.002	24.622	0.001	0.001	0.000	0.000	0.000	0.000
231	R	231	ASP	-1	-0.858	-0.914	27.622	-0.032	-0.032	0.000	0.000	0.000	0.000
232	R	232	THR	0	-0.036	-0.020	29.566	0.002	0.002	0.000	0.000	0.000	0.000
233	R	233	GLU	-1	-0.772	-0.841	30.710	-0.036	-0.036	0.000	0.000	0.000	0.000
234	R	234	THR	0	-0.010	-0.004	31.437	0.002	0.002	0.000	0.000	0.000	0.000
235	R	235	ILE	0	-0.009	-0.031	33.905	0.000	0.000	0.000	0.000	0.000	0.000
236	R	236	VAL	0	-0.040	-0.023	33.888	0.000	0.000	0.000	0.000	0.000	0.000
237	R	237	GLU	-1	-0.855	-0.927	28.380	-0.048	-0.048	0.000	0.000	0.000	0.000
238	R	238	ARG	1	0.882	0.975	32.800	0.026	0.026	0.000	0.000	0.000	0.000
239	R	239	SER	0	-0.041	-0.069	32.416	0.000	0.000	0.000	0.000	0.000	0.000
240	R	240	ALA	0	-0.010	0.005	34.666	0.000	0.000	0.000	0.000	0.000	0.000
241	R	241	TYR	0	-0.049	-0.043	37.395	0.000	0.000	0.000	0.000	0.000	0.000
242	R	242	ASN	0	-0.009	0.004	41.159	0.000	0.000	0.000	0.000	0.000	0.000
243	R	243	PHE	0	0.018	-0.006	43.950	0.001	0.001	0.000	0.000	0.000	0.000
244	R	244	ALA	0	0.009	0.005	45.991	-0.001	-0.001	0.000	0.000	0.000	0.000
245	R	245	VAL	0	-0.007	0.005	48.143	0.001	0.001	0.000	0.000	0.000	0.000
246	R	246	VAL	0	-0.004	-0.016	49.867	-0.001	-0.001	0.000	0.000	0.000	0.000
247	R	247	PHE	0	0.046	0.024	51.738	0.001	0.001	0.000	0.000	0.000	0.000
248	R	248	VAL	0	-0.024	-0.030	53.085	-0.001	-0.001	0.000	0.000	0.000	0.000
249	R	249	LYS	1	0.876	0.952	53.442	0.025	0.025	0.000	0.000	0.000	0.000
250	R	250	ASN	0	-0.016	-0.019	57.061	0.000	0.000	0.000	0.000	0.000	0.000
251	R	251	LYS	1	0.931	0.950	59.505	0.019	0.019	0.000	0.000	0.000	0.000
252	R	252	ALA	0	-0.010	-0.002	62.532	0.000	0.000	0.000	0.000	0.000	0.000
253	R	253	THR	0	-0.037	-0.009	62.060	0.000	0.000	0.000	0.000	0.000	0.000
254	R	254	ASP	-1	-0.926	-0.951	58.820	-0.022	-0.022	0.000	0.000	0.000	0.000
255	R	255	ASP	-1	-0.840	-0.921	56.978	-0.023	-0.023	0.000	0.000	0.000	0.000
256	R	256	TYR	0	-0.090	-0.056	51.753	0.000	0.000	0.000	0.000	0.000	0.000
257	R	257	THR	0	-0.030	-0.040	57.114	0.000	0.000	0.000	0.000	0.000	0.000
258	R	258	ASP	-1	-0.868	-0.903	59.704	-0.016	-0.016	0.000	0.000	0.000	0.000
259	R	259	PRO	0	-0.044	-0.036	58.746	-0.001	-0.001	0.000	0.000	0.000	0.000
260	R	260	PRO	0	-0.026	0.002	54.313	0.000	0.000	0.000	0.000	0.000	0.000
261	R	261	LYS	1	0.967	0.983	55.258	0.016	0.016	0.000	0.000	0.000	0.000
262	R	262	MET	0	0.005	0.003	52.439	-0.001	-0.001	0.000	0.000	0.000	0.000
263	R	263	TYR	0	0.005	0.009	50.498	0.001	0.001	0.000	0.000	0.000	0.000
264	R	264	ILE	0	-0.016	-0.002	49.100	-0.001	-0.001	0.000	0.000	0.000	0.000
265	R	265	ALA	0	0.026	0.018	45.754	0.000	0.000	0.000	0.000	0.000	0.000
266	R	266	LYS	1	0.965	0.980	47.608	0.012	0.012	0.000	0.000	0.000	0.000
267	R	267	ASN	0	0.038	-0.006	45.773	-0.002	-0.002	0.000	0.000	0.000	0.000
268	R	268	ASN	0	-0.062	-0.028	45.367	-0.001	-0.001	0.000	0.000	0.000	0.000
269	R	269	GLY	0	0.033	0.011	45.659	0.000	0.000	0.000	0.000	0.000	0.000
270	R	270	ASP	-1	-0.932	-0.959	46.482	-0.014	-0.014	0.000	0.000	0.000	0.000
271	R	271	VAL	0	-0.026	-0.019	47.369	0.000	0.000	0.000	0.000	0.000	0.000
272	R	272	ILE	0	-0.038	-0.008	50.433	0.000	0.000	0.000	0.000	0.000	0.000
273	R	273	ASP	-1	-0.803	-0.899	53.312	-0.015	-0.015	0.000	0.000	0.000	0.000
274	R	274	TYR	0	0.018	-0.012	53.402	0.001	0.001	0.000	0.000	0.000	0.000
275	R	275	SER	0	-0.076	-0.036	55.328	0.001	0.001	0.000	0.000	0.000	0.000
276	R	276	THR	0	-0.049	-0.046	57.930	0.001	0.001	0.000	0.000	0.000	0.000
277	R	277	TYR	0	-0.117	-0.110	54.322	0.000	0.000	0.000	0.000	0.000	0.000
278	R	278	HIS	0	-0.040	-0.021	57.989	0.000	0.000	0.000	0.000	0.000	0.000
279	R	279	GLY	0	0.023	0.015	57.117	0.000	0.000	0.000	0.000	0.000	0.000
280	R	280	ASP	-1	-0.862	-0.907	55.935	-0.008	-0.008	0.000	0.000	0.000	0.000
281	R	281	GLY	0	-0.015	-0.011	53.734	0.000	0.000	0.000	0.000	0.000	0.000
282	R	282	THR	0	-0.077	-0.067	51.691	0.000	0.000	0.000	0.000	0.000	0.000
283	R	283	ASP	-1	-0.810	-0.847	50.497	-0.010	-0.010	0.000	0.000	0.000	0.000
284	R	284	LEU	0	-0.060	-0.030	49.221	-0.001	-0.001	0.000	0.000	0.000	0.000
285	R	285	PRO	0	-0.009	-0.005	44.023	0.000	0.000	0.000	0.000	0.000	0.000
286	R	286	ASP	-1	-0.901	-0.944	43.292	-0.012	-0.012	0.000	0.000	0.000	0.000
287	R	287	VAL	0	0.008	0.007	41.420	0.000	0.000	0.000	0.000	0.000	0.000
288	R	288	ARG	1	0.918	0.977	44.876	0.016	0.016	0.000	0.000	0.000	0.000
289	R	289	THR	0	-0.018	-0.021	40.239	0.000	0.000	0.000	0.000	0.000	0.000
290	R	290	ALA	0	0.005	0.000	43.198	0.000	0.000	0.000	0.000	0.000	0.000
291	R	291	LYS	1	0.878	0.955	40.777	0.029	0.029	0.000	0.000	0.000	0.000
292	R	292	THR	0	-0.025	-0.014	44.777	0.001	0.001	0.000	0.000	0.000	0.000
293	R	293	LEU	0	-0.040	-0.013	44.661	-0.001	-0.001	0.000	0.000	0.000	0.000
294	R	294	PHE	0	0.028	0.014	47.731	0.001	0.001	0.000	0.000	0.000	0.000
295	R	295	TYR	0	0.028	0.009	47.377	-0.001	-0.001	0.000	0.000	0.000	0.000
296	R	296	ASP	-1	-0.807	-0.892	51.775	-0.024	-0.024	0.000	0.000	0.000	0.000
297	R	297	ARG	1	0.832	0.914	54.565	0.018	0.018	0.000	0.000	0.000	0.000
298	R	298	ASP	-1	-0.765	-0.868	56.731	-0.019	-0.019	0.000	0.000	0.000	0.000
299	R	299	ASP	-1	-0.948	-0.994	57.848	-0.020	-0.020	0.000	0.000	0.000	0.000
300	R	300	HIS	0	-0.051	-0.017	60.892	0.001	0.001	0.000	0.000	0.000	0.000
301	R	301	GLY	0	-0.033	-0.008	61.452	0.001	0.001	0.000	0.000	0.000	0.000
302	R	302	ASN	0	-0.045	-0.031	59.062	0.001	0.001	0.000	0.000	0.000	0.000
303	R	303	PRO	0	-0.018	-0.010	56.994	-0.001	-0.001	0.000	0.000	0.000	0.000
304	R	304	PRO	0	-0.007	-0.007	52.094	0.000	0.000	0.000	0.000	0.000	0.000
305	R	305	GLU	-1	-0.873	-0.931	52.780	-0.017	-0.017	0.000	0.000	0.000	0.000
306	R	306	LEU	0	0.049	0.008	51.912	-0.001	-0.001	0.000	0.000	0.000	0.000
307	R	307	SER	0	-0.020	-0.007	50.008	-0.001	-0.001	0.000	0.000	0.000	0.000
308	R	308	THR	0	-0.015	-0.004	48.017	-0.001	-0.001	0.000	0.000	0.000	0.000
309	R	309	ILE	0	0.026	0.016	47.166	-0.001	-0.001	0.000	0.000	0.000	0.000
310	R	310	LYS	1	0.900	0.940	46.107	0.017	0.017	0.000	0.000	0.000	0.000
311	R	311	VAL	0	-0.009	-0.002	42.812	0.000	0.000	0.000	0.000	0.000	0.000
312	R	312	GLU	-1	-0.816	-0.913	42.052	-0.031	-0.031	0.000	0.000	0.000	0.000
313	R	313	ILE	0	-0.101	-0.047	41.992	-0.001	-0.001	0.000	0.000	0.000	0.000
314	R	314	SER	0	-0.043	-0.024	40.176	0.000	0.000	0.000	0.000	0.000	0.000
315	R	315	PRO	0	0.009	0.019	42.251	0.000	0.000	0.000	0.000	0.000	0.000
316	R	316	SER	0	-0.012	-0.009	38.332	0.000	0.000	0.000	0.000	0.000	0.000
317	R	317	THR	0	0.038	0.020	38.681	0.000	0.000	0.000	0.000	0.000	0.000
318	R	318	ILE	0	-0.034	-0.016	35.759	-0.002	-0.002	0.000	0.000	0.000	0.000
319	R	319	VAL	0	0.008	0.023	31.456	0.002	0.002	0.000	0.000	0.000	0.000
320	R	320	THR	0	0.008	0.005	30.633	-0.001	-0.001	0.000	0.000	0.000	0.000
321	R	321	ARG	1	0.847	0.904	26.150	0.038	0.038	0.000	0.000	0.000	0.000
322	R	322	LEU	0	-0.042	-0.012	26.204	0.002	0.002	0.000	0.000	0.000	0.000
323	R	323	ILE	0	0.003	0.006	19.664	-0.001	-0.001	0.000	0.000	0.000	0.000
324	R	324	PHE	0	-0.019	-0.014	21.045	0.002	0.002	0.000	0.000	0.000	0.000
325	R	325	ASN	0	0.047	0.023	17.187	-0.002	-0.002	0.000	0.000	0.000	0.000
326	R	326	GLN	0	0.072	0.022	16.207	-0.021	-0.021	0.000	0.000	0.000	0.000
327	R	327	ASN	0	-0.037	-0.023	18.224	0.013	0.013	0.000	0.000	0.000	0.000
328	R	328	GLU	-1	-0.913	-0.964	18.763	0.072	0.072	0.000	0.000	0.000	0.000
329	R	329	LEU	0	-0.045	-0.020	20.492	-0.006	-0.006	0.000	0.000	0.000	0.000
330	R	330	LEU	0	-0.066	-0.040	23.414	-0.006	-0.006	0.000	0.000	0.000	0.000
331	R	331	PRO	0	-0.016	0.023	19.607	-0.001	-0.001	0.000	0.000	0.000	0.000
332	R	332	LEU	0	-0.016	-0.004	21.063	-0.009	-0.009	0.000	0.000	0.000	0.000
333	R	333	TYR	0	0.010	-0.027	18.414	0.005	0.005	0.000	0.000	0.000	0.000
334	R	334	VAL	0	0.086	0.047	19.504	0.003	0.003	0.000	0.000	0.000	0.000
335	R	335	ASN	0	-0.049	-0.024	22.032	0.001	0.001	0.000	0.000	0.000	0.000
336	R	336	ASP	-1	-0.750	-0.834	24.681	-0.010	-0.010	0.000	0.000	0.000	0.000
337	R	337	LEU	0	0.008	-0.001	26.990	-0.001	-0.001	0.000	0.000	0.000	0.000
338	R	338	VAL	0	-0.012	-0.018	27.133	0.003	0.003	0.000	0.000	0.000	0.000
339	R	339	ASP	-1	-0.827	-0.906	30.561	-0.010	-0.010	0.000	0.000	0.000	0.000
340	R	340	ILE	0	-0.012	-0.010	27.005	0.003	0.003	0.000	0.000	0.000	0.000
341	R	341	TRP	0	-0.001	0.006	31.091	-0.002	-0.002	0.000	0.000	0.000	0.000
342	R	342	TYR	0	0.030	-0.006	28.087	0.004	0.004	0.000	0.000	0.000	0.000
343	R	343	GLU	-1	-0.907	-0.966	31.158	0.006	0.006	0.000	0.000	0.000	0.000
344	R	344	GLY	0	-0.035	-0.013	33.512	-0.001	-0.001	0.000	0.000	0.000	0.000
345	R	345	LYS	1	0.942	0.978	35.259	0.004	0.004	0.000	0.000	0.000	0.000
346	R	346	LEU	0	-0.019	-0.001	34.723	0.001	0.001	0.000	0.000	0.000	0.000
347	R	347	TYR	0	0.035	0.031	31.974	-0.002	-0.002	0.000	0.000	0.000	0.000
348	R	348	SER	0	-0.028	-0.052	33.035	0.001	0.001	0.000	0.000	0.000	0.000
349	R	349	GLY	0	0.003	-0.009	31.474	-0.001	-0.001	0.000	0.000	0.000	0.000
350	R	350	TYR	0	0.008	0.015	27.076	0.000	0.000	0.000	0.000	0.000	0.000
351	R	351	ILE	0	-0.023	0.007	22.065	0.000	0.000	0.000	0.000	0.000	0.000
352	R	352	ALA	0	0.022	0.025	24.264	-0.004	-0.004	0.000	0.000	0.000	0.000
353	R	353	ASP	-1	-0.701	-0.870	18.550	-0.093	-0.093	0.000	0.000	0.000	0.000
354	R	354	ARG	1	0.781	0.869	14.689	-0.020	-0.020	0.000	0.000	0.000	0.000
355	R	355	VAL	0	0.000	0.018	12.937	-0.021	-0.021	0.000	0.000	0.000	0.000
356	R	356	LYS	1	0.767	0.872	9.115	-0.163	-0.163	0.000	0.000	0.000	0.000
357	R	357	THR	0	0.048	0.015	8.516	-0.085	-0.085	0.000	0.000	0.000	0.000
358	R	358	GLU	-1	-0.851	-0.929	3.080	-3.568	-2.240	0.052	-0.606	-0.774	-0.006
359	R	359	PHE	0	-0.044	-0.026	6.028	0.066	0.066	0.000	0.000	0.000	0.000
360	R	360	ASN	0	-0.035	-0.017	9.261	-0.080	-0.080	0.000	0.000	0.000	0.000
361	R	361	ASP	-1	-0.742	-0.842	10.839	0.174	0.174	0.000	0.000	0.000	0.000
362	R	362	ARG	1	0.837	0.916	13.285	-0.052	-0.052	0.000	0.000	0.000	0.000
363	R	363	LEU	0	-0.012	0.011	16.763	-0.013	-0.013	0.000	0.000	0.000	0.000
364	R	364	ILE	0	0.015	0.014	19.879	0.002	0.002	0.000	0.000	0.000	0.000
365	R	365	PHE	0	-0.021	-0.012	22.367	-0.003	-0.003	0.000	0.000	0.000	0.000
366	R	366	VAL	0	0.022	0.009	25.847	-0.001	-0.001	0.000	0.000	0.000	0.000
367	R	367	GLU	-1	-0.852	-0.929	28.693	-0.014	-0.014	0.000	0.000	0.000	0.000
368	R	368	SER	0	-0.025	-0.036	31.985	-0.001	-0.001	0.000	0.000	0.000	0.000
369	R	369	GLY	0	-0.010	0.010	33.830	0.000	0.000	0.000	0.000	0.000	0.000
370	R	370	ASP	-1	-0.836	-0.937	36.395	-0.023	-0.023	0.000	0.000	0.000	0.000
371	R	371	LYS	1	0.895	0.948	37.828	0.008	0.008	0.000	0.000	0.000	0.000
372	R	372	PRO	0	-0.051	-0.029	39.277	0.000	0.000	0.000	0.000	0.000	0.000
373	R	373	ASN	0	-0.069	-0.038	41.009	0.001	0.001	0.000	0.000	0.000	0.000
374	R	374	VAL	0	-0.018	0.013	34.807	-0.001	-0.001	0.000	0.000	0.000	0.000
375	R	375	ILE	0	-0.004	0.011	34.103	0.002	0.002	0.000	0.000	0.000	0.000

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