FMO DATABASE

FMODB ID: 98K52

Calculation Name: 4EWP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EWP

Chain ID: A

ChEMBL ID:

UniProt ID: C5CAR9

Base Structure: X-ray

Registration Date: 2023-09-23

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5010868.694189
FMO2-HF: Nuclear repulsion	4882750.883583
FMO2-HF: Total energy	-128117.810606
FMO2-MP2: Total energy	-128493.853522

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-0.452	0.998	-0.011	-0.569	-0.869	0.003

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.018

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	A	4	THR	0	0.005	0.012	3.870	-0.888	0.562	-0.011	-0.569	-0.869	0.003
4	A	5	LEU	0	-0.005	-0.003	5.723	0.878	0.878	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.970	0.980	8.734	0.575	0.575	0.000	0.000	0.000	0.000
6	A	7	GLN	0	-0.038	-0.025	12.070	0.081	0.081	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.031	0.032	14.798	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.952	-0.969	18.604	-0.357	-0.357	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.902	0.939	18.777	0.390	0.390	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.011	0.014	23.429	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.000	0.002	26.743	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.017	-0.008	28.910	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.005	-0.032	30.753	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.936	0.959	32.729	0.116	0.116	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.051	0.027	36.470	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.055	-0.030	37.686	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.020	0.018	40.285	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.002	-0.015	42.050	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.007	0.013	44.726	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.017	-0.017	46.813	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.067	-0.064	49.253	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.850	0.899	51.227	0.049	0.049	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.010	0.010	53.638	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.009	0.005	56.762	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.058	-0.022	60.201	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.017	0.005	59.250	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.022	0.022	61.953	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.027	0.020	63.394	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.043	-0.051	64.572	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.850	-0.943	66.478	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.885	-0.945	66.472	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.039	-0.026	62.493	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.064	-0.013	66.534	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.008	0.012	68.994	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.016	-0.018	66.570	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.007	0.025	64.007	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.927	-0.950	67.282	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.046	-0.028	68.238	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.084	0.023	69.974	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.713	-0.818	68.739	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.937	-0.965	68.518	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.012	0.009	64.770	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.018	0.004	63.443	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.878	0.929	64.222	0.029	0.029	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.048	-0.022	64.931	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.846	0.932	62.015	0.032	0.032	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.036	-0.043	59.849	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.018	0.010	59.886	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.062	-0.005	58.043	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.028	-0.008	61.831	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.049	-0.039	61.664	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.760	0.872	57.921	0.034	0.034	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.003	0.005	53.295	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.778	0.886	56.936	0.036	0.036	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.005	-0.006	54.548	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.023	-0.034	56.619	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.003	-0.002	56.040	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.862	-0.943	54.739	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.761	-0.824	53.192	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.003	-0.020	49.531	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.034	0.013	44.691	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.018	-0.007	44.540	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.015	0.026	45.812	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.028	0.009	48.907	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.002	-0.007	43.340	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.004	-0.003	44.156	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.009	0.003	45.664	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.015	0.013	45.881	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.004	-0.006	42.035	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.841	0.918	43.603	0.053	0.053	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.734	-0.844	45.850	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.001	-0.007	42.715	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.032	-0.022	39.522	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.949	-0.967	43.088	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.752	0.846	46.127	0.058	0.058	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.051	-0.013	40.806	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.043	-0.009	42.278	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.083	-0.036	37.770	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.058	-0.053	40.057	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.042	0.007	39.110	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.042	-0.042	36.212	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.846	-0.882	34.734	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.032	-0.021	34.074	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.791	-0.893	28.426	-0.158	-0.158	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.038	-0.028	29.405	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.010	-0.003	31.442	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.005	0.004	31.663	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.009	-0.006	35.314	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.001	0.004	38.686	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.019	-0.017	39.895	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.065	-0.042	41.550	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.005	-0.014	44.037	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.029	0.024	42.201	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.020	0.023	45.160	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	HIS	1	0.826	0.894	43.126	0.045	0.045	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.051	0.036	40.882	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.015	-0.002	36.894	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.004	-0.014	37.679	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.008	0.004	35.633	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.002	-0.012	38.411	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.003	-0.008	36.435	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.004	0.005	36.291	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.030	-0.013	37.573	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.021	0.006	40.083	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.031	0.009	36.294	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.023	-0.008	38.383	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.908	-0.955	40.050	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.063	-0.032	38.648	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.019	0.001	40.535	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.015	0.006	35.809	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.047	0.002	34.767	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.046	-0.035	30.607	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.027	0.016	30.643	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.049	-0.018	27.428	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.032	0.009	30.405	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.092	-0.064	30.398	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.702	-0.849	33.982	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.045	-0.034	34.040	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.010	0.007	36.564	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.036	0.009	37.324	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.043	0.010	39.413	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	CYS	0	-0.033	-0.012	42.811	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.033	0.009	40.777	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.009	-0.003	38.874	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	TYR	0	0.066	0.005	38.304	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.015	0.013	38.488	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.018	-0.018	34.328	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.016	0.009	34.005	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.015	0.005	34.176	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.008	0.015	32.490	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.018	-0.017	29.828	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.037	0.017	29.407	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.753	-0.820	30.339	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.024	0.000	26.377	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.016	-0.002	25.391	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.018	0.022	25.789	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.841	0.886	26.377	0.170	0.170	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.081	-0.052	21.553	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.006	-0.012	21.268	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.117	-0.060	22.336	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.002	0.008	23.531	0.014	0.014	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.877	0.932	27.164	0.151	0.151	0.000	0.000	0.000	0.000
143	A	144	HIS	0	0.018	0.014	29.654	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.003	-0.001	30.389	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.006	0.025	33.372	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.015	-0.010	35.456	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.007	-0.007	37.765	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.013	0.015	40.537	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.032	-0.031	43.054	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.755	-0.845	45.307	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.742	0.846	48.031	0.040	0.040	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.011	0.002	49.132	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.026	-0.050	52.202	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.826	-0.868	52.130	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.031	-0.009	50.104	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.025	-0.003	53.469	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.792	-0.887	56.508	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.032	-0.035	59.561	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.017	-0.023	62.788	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.729	-0.826	58.812	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.827	0.914	61.423	0.027	0.027	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.126	-0.080	57.445	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.041	-0.039	52.468	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.022	0.001	57.043	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.041	0.020	58.595	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.035	-0.013	56.653	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.022	0.007	52.429	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.067	0.036	53.986	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.784	-0.857	52.259	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.053	0.001	50.923	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.054	-0.027	46.292	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.037	0.026	46.016	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.052	-0.030	42.361	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.025	0.008	38.445	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.005	0.020	36.920	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.006	0.007	33.290	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.015	-0.012	33.175	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.016	-0.013	29.804	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.080	-0.047	31.550	0.013	0.013	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.941	-0.966	32.260	-0.153	-0.153	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.886	-0.947	33.502	-0.119	-0.119	0.000	0.000	0.000	0.000
182	A	183	PRO	0	-0.027	-0.014	33.744	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.011	-0.014	35.627	0.008	0.008	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.054	-0.018	34.621	0.007	0.007	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.023	0.033	34.944	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.004	-0.010	32.476	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.006	0.019	32.990	0.010	0.010	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.008	0.024	33.916	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	TRP	0	-0.021	-0.026	30.088	0.007	0.007	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.020	0.018	35.210	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.015	-0.006	36.459	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.877	-0.952	38.402	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.035	0.020	39.927	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.961	-0.968	40.992	-0.048	-0.048	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.870	0.939	43.805	0.053	0.053	0.000	0.000	0.000	0.000
196	A	197	TRP	0	0.029	0.035	42.019	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.025	0.009	45.036	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.076	-0.041	48.313	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.007	-0.020	48.096	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.035	-0.010	47.869	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	MET	0	0.036	0.025	48.052	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.035	-0.024	50.658	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	HIS	0	-0.009	0.014	52.099	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.019	-0.007	47.629	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	GLN	0	0.043	-0.001	46.322	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.044	-0.029	45.237	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.797	-0.895	49.507	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.005	0.017	52.434	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.807	0.870	46.746	0.027	0.027	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.814	-0.883	51.592	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.025	0.019	54.087	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.002	-0.005	54.746	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.780	-0.852	52.589	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	215	HIS	0	-0.026	0.006	56.025	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.016	0.030	58.670	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.734	0.825	54.414	0.017	0.017	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.103	-0.074	56.431	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.038	-0.031	59.695	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.021	0.000	62.973	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.822	-0.888	64.452	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.010	0.000	63.969	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.034	-0.012	65.237	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.024	0.007	62.476	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.037	-0.022	60.293	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.079	-0.076	63.470	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.018	-0.003	66.725	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.037	-0.003	63.155	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.959	-0.980	65.130	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.007	0.005	62.737	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.046	-0.009	57.913	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.069	0.025	57.920	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	TRP	0	-0.068	-0.030	50.604	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.018	-0.007	51.166	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.020	0.007	53.323	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.010	-0.003	49.193	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.889	0.938	52.272	0.040	0.040	0.000	0.000	0.000	0.000
237	A	238	GLN	0	-0.016	-0.034	52.588	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.786	-0.857	53.509	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.058	0.022	54.553	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	PRO	0	0.000	-0.009	55.998	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.106	-0.069	52.177	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.027	0.023	50.969	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	PHE	0	-0.007	-0.002	52.034	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.871	0.904	53.693	0.038	0.038	0.000	0.000	0.000	0.000
245	A	246	TRP	0	0.009	0.006	43.619	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.047	0.004	48.946	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.026	0.033	50.012	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	TRP	0	-0.030	-0.014	50.523	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.047	-0.012	46.464	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	MET	0	0.031	0.029	43.515	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.045	0.026	45.899	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.807	0.903	44.963	0.057	0.057	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.084	0.044	40.444	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.011	0.003	41.978	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.858	0.919	44.089	0.059	0.059	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.915	-0.954	38.040	-0.092	-0.092	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.028	-0.028	39.243	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.019	-0.004	40.128	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.932	-0.960	39.566	-0.091	-0.091	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.002	-0.007	35.860	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.077	-0.043	36.370	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.046	-0.006	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.077	-0.038	40.513	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.887	-0.951	43.699	-0.067	-0.067	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.046	-0.044	47.285	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.912	-0.975	50.045	-0.056	-0.056	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.894	-0.924	46.612	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.132	-0.055	45.998	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.037	0.019	49.032	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.004	-0.003	49.322	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	PHE	0	0.002	-0.012	47.740	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.014	0.000	46.782	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.000	0.010	46.924	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	HIS	0	-0.013	-0.024	46.508	0.003	0.003	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.016	-0.005	48.349	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.032	-0.015	50.860	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	ASN	0	0.015	-0.038	52.641	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	MET	0	0.061	0.063	55.874	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.826	0.897	57.974	0.039	0.039	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.037	-0.029	52.143	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.028	0.027	53.204	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.778	-0.859	54.803	-0.043	-0.043	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.816	-0.871	56.105	-0.041	-0.041	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.011	-0.011	47.085	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.058	0.032	52.905	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.869	0.921	54.422	0.040	0.040	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.078	-0.034	51.874	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.018	-0.025	48.121	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.864	0.941	51.964	0.046	0.046	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.032	0.029	50.720	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.025	0.016	53.763	0.002	0.002	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.947	-0.976	56.592	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.029	-0.013	54.898	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.050	0.002	51.557	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.053	0.014	53.599	0.002	0.002	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.038	-0.016	52.916	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.008	0.012	51.498	0.002	0.002	0.000	0.000	0.000	0.000
298	A	299	ARG	1	0.842	0.859	53.497	0.044	0.044	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.731	-0.845	53.720	-0.048	-0.048	0.000	0.000	0.000	0.000
300	A	301	ILE	0	-0.058	-0.017	55.295	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.002	0.006	56.619	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.771	-0.871	59.300	-0.038	-0.038	0.000	0.000	0.000	0.000
303	A	304	ALA	0	0.033	0.029	55.148	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.042	0.020	56.475	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.036	-0.017	51.374	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	307	THR	0	0.055	0.025	50.668	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	SER	0	0.002	-0.028	46.317	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.000	0.010	42.840	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.025	0.023	44.711	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.024	-0.021	46.799	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	312	ILE	0	0.002	0.012	43.986	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.005	0.010	43.743	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.008	0.002	46.029	0.001	0.001	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.001	-0.007	49.649	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	MET	0	-0.039	-0.013	43.112	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	HIS	0	-0.069	-0.029	48.738	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.781	0.856	49.993	0.046	0.046	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.017	-0.011	51.028	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.013	-0.004	47.453	0.001	0.001	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.847	-0.906	52.124	-0.051	-0.051	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.911	-0.956	55.338	-0.044	-0.044	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.060	-0.027	54.998	0.003	0.003	0.000	0.000	0.000	0.000
323	A	324	PRO	0	0.017	0.015	53.649	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.929	-0.974	52.581	-0.053	-0.053	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.016	-0.005	50.627	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	SER	0	-0.031	-0.017	48.200	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.020	0.000	45.302	0.001	0.001	0.000	0.000	0.000	0.000
328	A	329	GLY	0	0.029	0.012	45.850	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.032	-0.013	42.497	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.041	0.016	44.610	0.004	0.004	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.005	0.025	43.369	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	333	GLN	0	0.009	0.005	39.915	0.007	0.007	0.000	0.000	0.000	0.000
333	A	334	ILE	0	0.011	-0.008	42.607	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.048	0.021	42.588	0.004	0.004	0.000	0.000	0.000	0.000
335	A	336	PHE	0	-0.016	-0.033	42.732	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.012	0.005	44.116	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.035	0.010	44.415	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.014	0.026	41.773	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.027	-0.014	42.130	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.027	-0.015	38.489	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	342	TYR	0	0.048	-0.004	38.583	0.005	0.005	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.010	-0.006	38.446	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.005	0.003	38.630	0.005	0.005	0.000	0.000	0.000	0.000
344	A	345	GLN	0	0.005	-0.003	35.758	0.000	0.000	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.050	0.036	39.338	0.006	0.006	0.000	0.000	0.000	0.000
346	A	347	VAL	0	-0.030	-0.025	38.986	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	348	ARG	1	0.878	0.938	40.466	0.094	0.094	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.004	0.004	42.001	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.004	0.019	42.903	0.002	0.002	0.000	0.000	0.000	0.000

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