FMO DATABASE

FMODB ID: ZV64N

Calculation Name: 3EWB-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EWB

Chain ID: X

ChEMBL ID:

UniProt ID: Q71Y35

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3870001.785212
FMO2-HF: Nuclear repulsion	3763547.599135
FMO2-HF: Total energy	-106454.186077
FMO2-MP2: Total energy	-106766.776574

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(X:0:SER)

Summations of interaction energy for fragment #1(X:0:SER)

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.
-22.11	-15.08	13.949	-7.933	-13.048	-0.055

Interaction energy analysis for fragmet #1(X:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.012

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	X	2	LYS	1	0.857	0.956	3.768	-0.529	2.482	-0.013	-1.567	-1.432	0.004
4	X	3	LYS	1	0.852	0.913	5.373	0.259	0.259	0.000	0.000	0.000	0.000
5	X	4	ILE	0	-0.026	-0.003	7.062	0.339	0.339	0.000	0.000	0.000	0.000
6	X	5	GLN	0	0.009	0.003	9.518	0.087	0.087	0.000	0.000	0.000	0.000
7	X	6	PHE	0	-0.027	-0.037	10.572	-0.028	-0.028	0.000	0.000	0.000	0.000
8	X	7	PHE	0	0.027	0.008	15.322	0.048	0.048	0.000	0.000	0.000	0.000
9	X	8	ASP	-1	-0.770	-0.875	19.025	-0.247	-0.247	0.000	0.000	0.000	0.000
10	X	9	THR	0	0.030	-0.018	21.366	0.010	0.010	0.000	0.000	0.000	0.000
11	X	10	THR	0	-0.023	-0.030	23.827	0.021	0.021	0.000	0.000	0.000	0.000
12	X	11	LEU	0	-0.070	-0.035	26.395	0.018	0.018	0.000	0.000	0.000	0.000
13	X	12	ARG	1	0.733	0.865	28.445	0.184	0.184	0.000	0.000	0.000	0.000
14	X	13	ASP	-1	-0.736	-0.853	27.464	-0.192	-0.192	0.000	0.000	0.000	0.000
15	X	14	GLY	0	-0.012	0.013	29.625	0.003	0.003	0.000	0.000	0.000	0.000
16	X	15	GLU	-1	-0.880	-0.937	31.896	-0.134	-0.134	0.000	0.000	0.000	0.000
17	X	16	GLN	0	0.047	0.036	32.894	0.001	0.001	0.000	0.000	0.000	0.000
18	X	17	THR	0	-0.038	-0.038	36.178	0.002	0.002	0.000	0.000	0.000	0.000
19	X	18	PRO	0	-0.049	-0.030	38.847	0.004	0.004	0.000	0.000	0.000	0.000
20	X	19	GLY	0	0.024	0.011	37.578	0.004	0.004	0.000	0.000	0.000	0.000
21	X	20	VAL	0	-0.032	0.008	36.229	-0.005	-0.005	0.000	0.000	0.000	0.000
22	X	21	ASN	0	-0.059	-0.042	36.379	0.003	0.003	0.000	0.000	0.000	0.000
23	X	22	PHE	0	-0.008	0.017	30.276	0.005	0.005	0.000	0.000	0.000	0.000
24	X	23	ASP	-1	-0.786	-0.905	35.464	-0.075	-0.075	0.000	0.000	0.000	0.000
25	X	24	VAL	0	-0.010	-0.005	35.541	-0.006	-0.006	0.000	0.000	0.000	0.000
26	X	25	LYS	1	0.922	0.947	34.896	0.059	0.059	0.000	0.000	0.000	0.000
27	X	26	GLU	-1	-0.881	-0.931	33.532	-0.089	-0.089	0.000	0.000	0.000	0.000
28	X	27	LYS	1	0.921	0.961	31.138	0.116	0.116	0.000	0.000	0.000	0.000
29	X	28	ILE	0	0.000	0.000	29.947	-0.008	-0.008	0.000	0.000	0.000	0.000
30	X	29	GLN	0	-0.014	-0.004	29.474	-0.003	-0.003	0.000	0.000	0.000	0.000
31	X	30	ILE	0	0.029	0.016	26.335	-0.004	-0.004	0.000	0.000	0.000	0.000
32	X	31	ALA	0	0.029	0.017	25.619	-0.014	-0.014	0.000	0.000	0.000	0.000
33	X	32	LEU	0	0.008	-0.001	24.711	-0.012	-0.012	0.000	0.000	0.000	0.000
34	X	33	GLN	0	-0.010	0.010	22.034	0.016	0.016	0.000	0.000	0.000	0.000
35	X	34	LEU	0	0.022	0.008	21.198	-0.012	-0.012	0.000	0.000	0.000	0.000
36	X	35	GLU	-1	-0.718	-0.854	19.899	-0.169	-0.169	0.000	0.000	0.000	0.000
37	X	36	LYS	1	0.807	0.907	19.715	0.091	0.091	0.000	0.000	0.000	0.000
38	X	37	LEU	0	-0.061	-0.020	16.874	0.011	0.011	0.000	0.000	0.000	0.000
39	X	38	GLY	0	0.015	0.005	15.464	-0.041	-0.041	0.000	0.000	0.000	0.000
40	X	39	ILE	0	-0.046	-0.018	15.227	-0.074	-0.074	0.000	0.000	0.000	0.000
41	X	40	ASP	-1	-0.774	-0.876	14.098	-0.614	-0.614	0.000	0.000	0.000	0.000
42	X	41	VAL	0	-0.042	-0.026	17.077	0.051	0.051	0.000	0.000	0.000	0.000
43	X	42	ILE	0	0.008	0.007	20.395	-0.013	-0.013	0.000	0.000	0.000	0.000
44	X	43	GLU	-1	-0.798	-0.919	23.385	-0.195	-0.195	0.000	0.000	0.000	0.000
45	X	44	ALA	0	-0.029	-0.025	25.937	0.007	0.007	0.000	0.000	0.000	0.000
46	X	45	GLY	0	0.026	-0.002	29.015	0.011	0.011	0.000	0.000	0.000	0.000
47	X	46	PHE	0	-0.003	0.000	31.019	-0.010	-0.010	0.000	0.000	0.000	0.000
48	X	47	PRO	0	0.026	0.016	33.105	0.009	0.009	0.000	0.000	0.000	0.000
49	X	48	ILE	0	-0.034	-0.010	36.303	0.007	0.007	0.000	0.000	0.000	0.000
50	X	49	SER	0	-0.049	-0.015	37.004	0.007	0.007	0.000	0.000	0.000	0.000
51	X	50	SER	0	0.019	-0.001	39.373	0.006	0.006	0.000	0.000	0.000	0.000
52	X	51	PRO	0	0.007	-0.010	40.284	-0.003	-0.003	0.000	0.000	0.000	0.000
53	X	52	GLY	0	0.027	0.019	40.905	0.000	0.000	0.000	0.000	0.000	0.000
54	X	53	ASP	-1	-0.763	-0.888	34.753	-0.122	-0.122	0.000	0.000	0.000	0.000
55	X	54	PHE	0	-0.020	-0.003	35.937	-0.004	-0.004	0.000	0.000	0.000	0.000
56	X	55	GLU	-1	-0.836	-0.902	37.010	-0.074	-0.074	0.000	0.000	0.000	0.000
57	X	56	CYS	0	-0.069	-0.026	34.354	0.001	0.001	0.000	0.000	0.000	0.000
58	X	57	VAL	0	0.027	0.021	31.533	-0.004	-0.004	0.000	0.000	0.000	0.000
59	X	58	LYS	1	0.842	0.916	32.640	0.071	0.071	0.000	0.000	0.000	0.000
60	X	59	ALA	0	-0.053	-0.026	34.425	0.002	0.002	0.000	0.000	0.000	0.000
61	X	60	ILE	0	0.004	-0.002	28.484	0.001	0.001	0.000	0.000	0.000	0.000
62	X	61	ALA	0	-0.008	0.002	29.766	-0.004	-0.004	0.000	0.000	0.000	0.000
63	X	62	LYS	1	0.863	0.919	30.544	0.072	0.072	0.000	0.000	0.000	0.000
64	X	63	ALA	0	-0.041	0.000	30.325	0.006	0.006	0.000	0.000	0.000	0.000
65	X	64	ILE	0	0.005	0.013	24.553	0.007	0.007	0.000	0.000	0.000	0.000
66	X	65	LYS	1	0.707	0.824	25.654	0.106	0.106	0.000	0.000	0.000	0.000
67	X	66	HIS	0	-0.092	-0.062	21.146	0.020	0.020	0.000	0.000	0.000	0.000
68	X	67	CYS	0	-0.034	0.010	19.803	-0.012	-0.012	0.000	0.000	0.000	0.000
69	X	68	SER	0	-0.007	-0.002	20.232	0.029	0.029	0.000	0.000	0.000	0.000
70	X	69	VAL	0	-0.039	-0.012	22.649	-0.008	-0.008	0.000	0.000	0.000	0.000
71	X	70	THR	0	0.010	0.010	24.396	0.013	0.013	0.000	0.000	0.000	0.000
72	X	71	GLY	0	0.035	0.005	27.032	0.005	0.005	0.000	0.000	0.000	0.000
73	X	72	LEU	0	-0.021	0.000	28.486	0.000	0.000	0.000	0.000	0.000	0.000
74	X	73	ALA	0	-0.011	-0.017	30.852	0.013	0.013	0.000	0.000	0.000	0.000
75	X	74	ARG	1	0.834	0.874	32.662	0.094	0.094	0.000	0.000	0.000	0.000
76	X	75	CYS	0	-0.057	-0.016	33.756	0.000	0.000	0.000	0.000	0.000	0.000
77	X	76	VAL	0	-0.016	-0.019	36.081	0.007	0.007	0.000	0.000	0.000	0.000
78	X	77	GLU	-1	-0.845	-0.904	38.194	-0.081	-0.081	0.000	0.000	0.000	0.000
79	X	78	GLY	0	0.042	0.015	39.257	-0.001	-0.001	0.000	0.000	0.000	0.000
80	X	79	ASP	-1	-0.744	-0.838	36.209	-0.106	-0.106	0.000	0.000	0.000	0.000
81	X	80	ILE	0	0.018	0.013	34.127	-0.004	-0.004	0.000	0.000	0.000	0.000
82	X	81	ASP	-1	-0.767	-0.844	35.915	-0.084	-0.084	0.000	0.000	0.000	0.000
83	X	82	ARG	1	0.826	0.903	38.464	0.080	0.080	0.000	0.000	0.000	0.000
84	X	83	ALA	0	0.017	-0.002	32.836	0.000	0.000	0.000	0.000	0.000	0.000
85	X	84	GLU	-1	-0.873	-0.952	34.108	-0.086	-0.086	0.000	0.000	0.000	0.000
86	X	85	GLU	-1	-0.877	-0.931	35.431	-0.072	-0.072	0.000	0.000	0.000	0.000
87	X	86	ALA	0	-0.047	-0.029	34.759	0.004	0.004	0.000	0.000	0.000	0.000
88	X	87	LEU	0	-0.001	-0.001	29.576	-0.001	-0.001	0.000	0.000	0.000	0.000
89	X	88	LYS	1	0.829	0.913	31.914	0.075	0.075	0.000	0.000	0.000	0.000
90	X	89	ASP	-1	-0.871	-0.923	33.881	-0.070	-0.070	0.000	0.000	0.000	0.000
91	X	90	ALA	0	-0.005	0.005	28.274	0.001	0.001	0.000	0.000	0.000	0.000
92	X	91	VAL	0	-0.004	-0.001	25.465	0.004	0.004	0.000	0.000	0.000	0.000
93	X	92	SER	0	-0.038	-0.026	23.410	-0.003	-0.003	0.000	0.000	0.000	0.000
94	X	93	PRO	0	-0.009	0.018	25.100	-0.019	-0.019	0.000	0.000	0.000	0.000
95	X	94	GLN	0	0.002	-0.002	20.481	-0.020	-0.020	0.000	0.000	0.000	0.000
96	X	95	ILE	0	0.023	0.016	26.313	0.011	0.011	0.000	0.000	0.000	0.000
97	X	96	HIS	0	-0.001	0.029	25.069	-0.018	-0.018	0.000	0.000	0.000	0.000
98	X	97	ILE	0	0.021	0.008	27.617	0.012	0.012	0.000	0.000	0.000	0.000
99	X	98	PHE	0	0.010	0.004	28.975	-0.011	-0.011	0.000	0.000	0.000	0.000
100	X	99	LEU	0	-0.006	-0.014	31.098	0.014	0.014	0.000	0.000	0.000	0.000
101	X	100	ALA	0	-0.029	0.002	32.180	-0.009	-0.009	0.000	0.000	0.000	0.000
102	X	101	THR	0	0.042	0.011	31.023	0.003	0.003	0.000	0.000	0.000	0.000
103	X	102	SER	0	0.021	-0.001	33.590	0.005	0.005	0.000	0.000	0.000	0.000
104	X	103	ASP	-1	-0.790	-0.889	34.943	-0.111	-0.111	0.000	0.000	0.000	0.000
105	X	104	VAL	0	0.023	0.019	37.297	0.005	0.005	0.000	0.000	0.000	0.000
106	X	105	HIS	0	0.007	-0.014	35.030	0.005	0.005	0.000	0.000	0.000	0.000
107	X	106	MET	0	-0.050	-0.008	36.720	0.005	0.005	0.000	0.000	0.000	0.000
108	X	107	GLU	-1	-0.850	-0.901	39.841	-0.080	-0.080	0.000	0.000	0.000	0.000
109	X	108	TYR	0	-0.092	-0.066	42.339	0.005	0.005	0.000	0.000	0.000	0.000
110	X	109	LYS	1	0.741	0.878	35.733	0.133	0.133	0.000	0.000	0.000	0.000
111	X	110	LEU	0	-0.043	-0.036	37.008	0.003	0.003	0.000	0.000	0.000	0.000
112	X	111	LYS	1	0.834	0.933	41.507	0.086	0.086	0.000	0.000	0.000	0.000
113	X	112	MET	0	-0.022	0.005	40.166	0.002	0.002	0.000	0.000	0.000	0.000
114	X	113	SER	0	-0.037	-0.060	42.164	-0.004	-0.004	0.000	0.000	0.000	0.000
115	X	114	ARG	1	0.838	0.864	36.324	0.114	0.114	0.000	0.000	0.000	0.000
116	X	115	ALA	0	0.016	0.011	38.291	-0.004	-0.004	0.000	0.000	0.000	0.000
117	X	116	GLU	-1	-0.823	-0.872	39.964	-0.080	-0.080	0.000	0.000	0.000	0.000
118	X	117	VAL	0	0.022	0.012	35.398	-0.001	-0.001	0.000	0.000	0.000	0.000
119	X	118	LEU	0	-0.008	0.009	33.736	-0.004	-0.004	0.000	0.000	0.000	0.000
120	X	119	ALA	0	-0.026	-0.013	36.137	-0.001	-0.001	0.000	0.000	0.000	0.000
121	X	120	SER	0	0.016	0.005	38.052	0.000	0.000	0.000	0.000	0.000	0.000
122	X	121	ILE	0	0.032	0.017	31.590	-0.001	-0.001	0.000	0.000	0.000	0.000
123	X	122	LYS	1	0.986	0.991	34.073	0.090	0.090	0.000	0.000	0.000	0.000
124	X	123	HIS	0	-0.090	-0.039	35.124	0.001	0.001	0.000	0.000	0.000	0.000
125	X	124	HIS	0	0.017	-0.003	35.550	0.005	0.005	0.000	0.000	0.000	0.000
126	X	125	ILE	0	-0.013	0.004	29.321	-0.002	-0.002	0.000	0.000	0.000	0.000
127	X	126	SER	0	-0.004	-0.017	32.576	0.001	0.001	0.000	0.000	0.000	0.000
128	X	127	TYR	0	-0.129	-0.099	34.741	0.004	0.004	0.000	0.000	0.000	0.000
129	X	128	ALA	0	0.031	0.010	31.963	0.003	0.003	0.000	0.000	0.000	0.000
130	X	129	ARG	1	0.819	0.913	27.665	0.121	0.121	0.000	0.000	0.000	0.000
131	X	130	GLN	0	-0.076	-0.034	32.104	0.002	0.002	0.000	0.000	0.000	0.000
132	X	131	LYS	1	0.802	0.915	33.754	0.089	0.089	0.000	0.000	0.000	0.000
133	X	132	PHE	0	-0.025	-0.007	28.779	-0.001	-0.001	0.000	0.000	0.000	0.000
134	X	133	ASP	-1	-0.821	-0.910	26.729	-0.109	-0.109	0.000	0.000	0.000	0.000
135	X	134	VAL	0	-0.061	-0.032	22.322	-0.010	-0.010	0.000	0.000	0.000	0.000
136	X	135	VAL	0	0.015	0.013	25.290	-0.001	-0.001	0.000	0.000	0.000	0.000
137	X	136	GLN	0	0.012	-0.006	22.054	-0.019	-0.019	0.000	0.000	0.000	0.000
138	X	137	PHE	0	-0.008	-0.018	24.914	0.020	0.020	0.000	0.000	0.000	0.000
139	X	138	SER	0	0.017	-0.019	24.944	-0.032	-0.032	0.000	0.000	0.000	0.000
140	X	139	PRO	0	-0.014	0.000	25.895	0.019	0.019	0.000	0.000	0.000	0.000
141	X	140	GLU	-1	-0.776	-0.901	28.468	-0.153	-0.153	0.000	0.000	0.000	0.000
142	X	141	ASP	-1	-0.748	-0.840	30.097	-0.141	-0.141	0.000	0.000	0.000	0.000
143	X	142	ALA	0	0.020	0.029	26.566	0.004	0.004	0.000	0.000	0.000	0.000
144	X	143	THR	0	-0.037	-0.040	25.345	0.004	0.004	0.000	0.000	0.000	0.000
145	X	144	ARG	1	0.811	0.875	27.846	0.151	0.151	0.000	0.000	0.000	0.000
146	X	145	SER	0	-0.037	-0.032	30.303	0.015	0.015	0.000	0.000	0.000	0.000
147	X	146	ASP	-1	-0.827	-0.895	31.107	-0.137	-0.137	0.000	0.000	0.000	0.000
148	X	147	ARG	1	0.895	0.943	25.276	0.216	0.216	0.000	0.000	0.000	0.000
149	X	148	ALA	0	0.014	0.014	28.909	-0.008	-0.008	0.000	0.000	0.000	0.000
150	X	149	PHE	0	0.051	0.008	30.971	-0.003	-0.003	0.000	0.000	0.000	0.000
151	X	150	LEU	0	-0.022	-0.003	25.631	-0.001	-0.001	0.000	0.000	0.000	0.000
152	X	151	ILE	0	0.016	0.006	25.722	-0.009	-0.009	0.000	0.000	0.000	0.000
153	X	152	GLU	-1	-0.908	-0.955	28.008	-0.118	-0.118	0.000	0.000	0.000	0.000
154	X	153	ALA	0	-0.007	-0.002	30.292	0.004	0.004	0.000	0.000	0.000	0.000
155	X	154	VAL	0	0.021	0.005	23.882	0.000	0.000	0.000	0.000	0.000	0.000
156	X	155	GLN	0	-0.063	-0.047	26.696	-0.012	-0.012	0.000	0.000	0.000	0.000
157	X	156	THR	0	-0.047	-0.043	27.980	0.010	0.010	0.000	0.000	0.000	0.000
158	X	157	ALA	0	-0.005	-0.002	27.675	0.007	0.007	0.000	0.000	0.000	0.000
159	X	158	ILE	0	0.005	0.003	23.180	0.003	0.003	0.000	0.000	0.000	0.000
160	X	159	ASP	-1	-0.867	-0.919	26.747	-0.121	-0.121	0.000	0.000	0.000	0.000
161	X	160	ALA	0	-0.077	-0.030	29.763	0.012	0.012	0.000	0.000	0.000	0.000
162	X	161	GLY	0	-0.014	-0.010	28.419	0.007	0.007	0.000	0.000	0.000	0.000
163	X	162	ALA	0	-0.033	-0.015	25.976	-0.004	-0.004	0.000	0.000	0.000	0.000
164	X	163	THR	0	0.007	0.000	22.113	-0.013	-0.013	0.000	0.000	0.000	0.000
165	X	164	VAL	0	-0.030	-0.013	19.276	-0.034	-0.034	0.000	0.000	0.000	0.000
166	X	165	ILE	0	0.007	0.003	20.503	0.035	0.035	0.000	0.000	0.000	0.000
167	X	166	ASN	0	0.010	0.006	20.413	-0.068	-0.068	0.000	0.000	0.000	0.000
168	X	167	ILE	0	-0.014	-0.018	20.933	0.036	0.036	0.000	0.000	0.000	0.000
169	X	168	PRO	0	0.006	0.006	22.107	-0.022	-0.022	0.000	0.000	0.000	0.000
170	X	169	ASP	-1	-0.763	-0.876	24.116	-0.215	-0.215	0.000	0.000	0.000	0.000
171	X	170	THR	0	0.008	-0.009	25.665	0.005	0.005	0.000	0.000	0.000	0.000
172	X	171	VAL	0	-0.034	-0.016	28.864	0.011	0.011	0.000	0.000	0.000	0.000
173	X	172	GLY	0	0.032	0.035	26.585	0.009	0.009	0.000	0.000	0.000	0.000
174	X	173	TYR	0	-0.063	-0.045	27.643	0.010	0.010	0.000	0.000	0.000	0.000
175	X	174	THR	0	-0.054	-0.033	23.055	-0.004	-0.004	0.000	0.000	0.000	0.000
176	X	175	ASN	0	-0.008	-0.008	23.414	-0.010	-0.010	0.000	0.000	0.000	0.000
177	X	176	PRO	0	0.056	0.011	18.655	-0.007	-0.007	0.000	0.000	0.000	0.000
178	X	177	THR	0	-0.024	-0.007	19.714	-0.031	-0.031	0.000	0.000	0.000	0.000
179	X	178	GLU	-1	-0.854	-0.894	21.823	-0.219	-0.219	0.000	0.000	0.000	0.000
180	X	179	PHE	0	0.032	0.007	18.978	0.005	0.005	0.000	0.000	0.000	0.000
181	X	180	GLY	0	0.047	0.020	17.907	-0.022	-0.022	0.000	0.000	0.000	0.000
182	X	181	GLN	0	-0.058	-0.037	18.797	-0.009	-0.009	0.000	0.000	0.000	0.000
183	X	182	LEU	0	-0.041	-0.015	21.689	0.012	0.012	0.000	0.000	0.000	0.000
184	X	183	PHE	0	0.034	-0.010	16.887	0.000	0.000	0.000	0.000	0.000	0.000
185	X	184	GLN	0	-0.061	-0.032	17.662	0.032	0.032	0.000	0.000	0.000	0.000
186	X	185	ASP	-1	-0.798	-0.879	19.530	-0.203	-0.203	0.000	0.000	0.000	0.000
187	X	186	LEU	0	-0.016	-0.010	20.571	0.017	0.017	0.000	0.000	0.000	0.000
188	X	187	ARG	1	0.777	0.858	11.805	0.530	0.530	0.000	0.000	0.000	0.000
189	X	188	ARG	1	0.734	0.871	19.601	0.229	0.229	0.000	0.000	0.000	0.000
190	X	189	GLU	-1	-0.860	-0.927	22.322	-0.153	-0.153	0.000	0.000	0.000	0.000
191	X	190	ILE	0	-0.045	-0.005	22.359	0.016	0.016	0.000	0.000	0.000	0.000
192	X	191	LYS	1	0.930	0.960	22.134	0.098	0.098	0.000	0.000	0.000	0.000
193	X	192	GLN	0	-0.006	-0.007	21.979	0.010	0.010	0.000	0.000	0.000	0.000
194	X	193	PHE	0	0.007	0.012	14.979	-0.017	-0.017	0.000	0.000	0.000	0.000
195	X	194	ASP	-1	-0.795	-0.887	13.858	-0.418	-0.418	0.000	0.000	0.000	0.000
196	X	195	ASP	-1	-0.967	-0.967	15.826	-0.164	-0.164	0.000	0.000	0.000	0.000
197	X	196	ILE	0	-0.070	-0.024	18.190	0.002	0.002	0.000	0.000	0.000	0.000
198	X	197	ILE	0	-0.062	-0.032	15.502	-0.064	-0.064	0.000	0.000	0.000	0.000
199	X	198	PHE	0	0.049	0.025	16.412	0.029	0.029	0.000	0.000	0.000	0.000
200	X	199	ALA	0	0.002	-0.003	15.668	-0.097	-0.097	0.000	0.000	0.000	0.000
201	X	200	SER	0	0.001	-0.005	17.213	0.020	0.020	0.000	0.000	0.000	0.000
202	X	201	HIS	0	-0.009	0.018	18.580	-0.051	-0.051	0.000	0.000	0.000	0.000
203	X	202	CYS	0	-0.042	-0.010	19.611	0.026	0.026	0.000	0.000	0.000	0.000
204	X	203	HIS	0	0.003	-0.008	22.239	0.000	0.000	0.000	0.000	0.000	0.000
205	X	204	ASP	-1	-0.808	-0.915	24.027	-0.240	-0.240	0.000	0.000	0.000	0.000
206	X	205	ASP	-1	-0.811	-0.867	25.932	-0.159	-0.159	0.000	0.000	0.000	0.000
207	X	206	LEU	0	-0.064	-0.025	27.515	0.014	0.014	0.000	0.000	0.000	0.000
208	X	207	GLY	0	-0.024	0.007	25.581	0.002	0.002	0.000	0.000	0.000	0.000
209	X	208	MET	0	-0.053	-0.035	22.216	-0.007	-0.007	0.000	0.000	0.000	0.000
210	X	209	ALA	0	0.009	0.008	20.698	-0.036	-0.036	0.000	0.000	0.000	0.000
211	X	210	THR	0	-0.004	-0.046	16.118	-0.050	-0.050	0.000	0.000	0.000	0.000
212	X	211	ALA	0	0.002	-0.001	16.181	-0.064	-0.064	0.000	0.000	0.000	0.000
213	X	212	ASN	0	-0.012	-0.019	16.811	-0.049	-0.049	0.000	0.000	0.000	0.000
214	X	213	ALA	0	0.064	0.025	15.579	-0.030	-0.030	0.000	0.000	0.000	0.000
215	X	214	LEU	0	-0.063	-0.023	10.989	-0.106	-0.106	0.000	0.000	0.000	0.000
216	X	215	ALA	0	0.063	0.034	12.678	-0.104	-0.104	0.000	0.000	0.000	0.000
217	X	216	ALA	0	0.027	0.024	14.861	-0.013	-0.013	0.000	0.000	0.000	0.000
218	X	217	ILE	0	-0.012	-0.001	8.797	-0.069	-0.069	0.000	0.000	0.000	0.000
219	X	218	GLU	-1	-0.932	-0.956	10.062	-0.887	-0.887	0.000	0.000	0.000	0.000
220	X	219	ASN	0	-0.052	-0.030	11.272	0.049	0.049	0.000	0.000	0.000	0.000
221	X	220	GLY	0	-0.030	-0.026	12.528	0.075	0.075	0.000	0.000	0.000	0.000
222	X	221	ALA	0	-0.029	0.014	13.311	0.018	0.018	0.000	0.000	0.000	0.000
223	X	222	ARG	1	0.935	0.954	10.927	0.370	0.370	0.000	0.000	0.000	0.000
224	X	223	ARG	1	0.779	0.876	11.945	0.376	0.376	0.000	0.000	0.000	0.000
225	X	224	VAL	0	-0.016	0.001	13.176	0.018	0.018	0.000	0.000	0.000	0.000
226	X	225	GLU	-1	-0.806	-0.896	15.406	-0.353	-0.353	0.000	0.000	0.000	0.000
227	X	226	GLY	0	0.038	0.024	19.019	0.000	0.000	0.000	0.000	0.000	0.000
228	X	227	THR	0	-0.013	-0.017	21.020	0.005	0.005	0.000	0.000	0.000	0.000
229	X	228	ILE	0	0.005	-0.003	19.966	-0.016	-0.016	0.000	0.000	0.000	0.000
230	X	229	ASN	0	-0.049	-0.022	22.071	0.007	0.007	0.000	0.000	0.000	0.000
231	X	230	GLY	0	0.075	0.047	22.547	0.010	0.010	0.000	0.000	0.000	0.000
232	X	231	ILE	0	-0.040	0.006	23.529	0.010	0.010	0.000	0.000	0.000	0.000
233	X	232	GLY	0	0.066	0.036	26.588	-0.013	-0.013	0.000	0.000	0.000	0.000
234	X	233	GLU	-1	-0.846	-0.905	28.906	-0.148	-0.148	0.000	0.000	0.000	0.000
235	X	234	ARG	1	0.635	0.773	29.823	0.175	0.175	0.000	0.000	0.000	0.000
236	X	235	ALA	0	-0.006	-0.010	30.070	0.009	0.009	0.000	0.000	0.000	0.000
237	X	236	GLY	0	0.032	0.040	26.821	-0.003	-0.003	0.000	0.000	0.000	0.000
238	X	237	ASN	0	-0.063	-0.054	23.423	0.006	0.006	0.000	0.000	0.000	0.000
239	X	238	THR	0	0.002	-0.028	17.307	0.003	0.003	0.000	0.000	0.000	0.000
240	X	239	ALA	0	0.055	0.032	19.631	-0.001	-0.001	0.000	0.000	0.000	0.000
241	X	240	LEU	0	-0.047	-0.017	16.347	-0.042	-0.042	0.000	0.000	0.000	0.000
242	X	241	GLU	-1	-0.905	-0.969	15.037	-0.276	-0.276	0.000	0.000	0.000	0.000
243	X	242	GLU	-1	-0.851	-0.906	14.982	-0.298	-0.298	0.000	0.000	0.000	0.000
244	X	243	VAL	0	0.018	0.013	11.797	-0.033	-0.033	0.000	0.000	0.000	0.000
245	X	244	ALA	0	-0.003	-0.001	10.564	-0.133	-0.133	0.000	0.000	0.000	0.000
246	X	245	VAL	0	-0.027	-0.016	10.031	-0.048	-0.048	0.000	0.000	0.000	0.000
247	X	246	ALA	0	0.006	0.005	11.040	0.081	0.081	0.000	0.000	0.000	0.000
248	X	247	LEU	0	0.000	-0.007	6.622	0.008	0.008	0.000	0.000	0.000	0.000
249	X	248	HIS	0	-0.047	-0.013	5.902	-0.109	-0.109	0.000	0.000	0.000	0.000
250	X	249	ILE	0	-0.036	-0.030	7.582	0.441	0.441	0.000	0.000	0.000	0.000
251	X	250	ARG	1	0.793	0.863	8.859	0.292	0.292	0.000	0.000	0.000	0.000
252	X	251	LYS	1	0.890	0.954	2.528	-2.392	-1.528	2.331	-1.174	-2.021	0.009
253	X	252	ASP	-1	-0.844	-0.890	4.353	-0.285	-0.067	-0.001	-0.027	-0.190	0.000
254	X	253	PHE	0	-0.036	0.003	6.247	-0.593	-0.593	0.000	0.000	0.000	0.000
255	X	254	TYR	0	-0.003	-0.034	6.239	-0.282	-0.282	0.000	0.000	0.000	0.000
256	X	255	GLN	0	-0.077	-0.053	2.321	-9.878	-8.485	4.008	-1.878	-3.523	-0.023
257	X	256	ALA	0	0.007	0.000	2.525	-3.041	-3.065	4.162	-1.384	-2.754	-0.030
258	X	257	GLU	-1	-0.879	-0.922	1.959	-3.299	-1.783	3.463	-1.882	-3.097	-0.015
259	X	258	THR	0	0.052	0.033	4.518	0.668	0.720	-0.001	-0.021	-0.031	0.000
260	X	259	ASN	0	-0.021	-0.025	8.236	-0.098	-0.098	0.000	0.000	0.000	0.000
261	X	260	ILE	0	0.006	0.023	10.822	0.127	0.127	0.000	0.000	0.000	0.000
262	X	261	VAL	0	-0.006	-0.003	11.953	0.014	0.014	0.000	0.000	0.000	0.000
263	X	262	LEU	0	0.040	0.012	10.191	0.057	0.057	0.000	0.000	0.000	0.000
264	X	263	ASN	0	-0.027	-0.016	14.384	0.006	0.006	0.000	0.000	0.000	0.000
265	X	264	GLN	0	0.020	0.013	17.605	0.022	0.022	0.000	0.000	0.000	0.000
266	X	265	PHE	0	0.065	0.061	13.909	0.000	0.000	0.000	0.000	0.000	0.000
267	X	266	LYS	1	0.922	0.941	19.185	0.090	0.090	0.000	0.000	0.000	0.000
268	X	267	ASN	0	-0.051	-0.041	22.365	0.012	0.012	0.000	0.000	0.000	0.000
269	X	268	SER	0	0.010	-0.009	21.199	0.005	0.005	0.000	0.000	0.000	0.000
270	X	269	SER	0	0.011	0.000	22.730	0.011	0.011	0.000	0.000	0.000	0.000
271	X	270	ASP	-1	-0.843	-0.896	24.488	-0.082	-0.082	0.000	0.000	0.000	0.000
272	X	271	LEU	0	-0.071	-0.032	26.742	0.006	0.006	0.000	0.000	0.000	0.000
273	X	272	ILE	0	0.019	0.003	25.650	0.006	0.006	0.000	0.000	0.000	0.000
274	X	273	SER	0	-0.017	-0.020	27.947	0.004	0.004	0.000	0.000	0.000	0.000
275	X	274	ARG	1	0.765	0.890	30.309	0.090	0.090	0.000	0.000	0.000	0.000
276	X	275	LEU	0	-0.004	0.015	31.034	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:0:SER)