FMO DATABASE

FMODB ID: 3J82L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5006708.042476
FMO2-HF: Nuclear repulsion	4878591.61803
FMO2-HF: Total energy	-128116.424446
FMO2-MP2: Total energy	-128492.604613

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.
-1.674	0.322	-0.021	-0.938	-1.037	0.002

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 : 0.025 / q_NPA : -0.009

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	-0.001	0.007	3.818	-1.330	0.666	-0.021	-0.938	-1.037	0.002
4	A	5	LEU	0	-0.010	-0.002	6.234	0.272	0.272	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.987	0.985	9.163	0.316	0.316	0.000	0.000	0.000	0.000
6	A	7	GLN	0	-0.055	-0.041	12.541	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.056	0.049	15.263	0.015	0.015	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.954	-0.971	19.078	-0.237	-0.237	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.884	0.936	19.793	0.325	0.325	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.012	0.019	23.739	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.027	0.008	27.197	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.039	-0.015	29.362	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.008	-0.032	31.404	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.978	0.974	33.272	0.089	0.089	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.044	0.036	36.910	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.039	-0.028	38.314	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.011	0.005	40.901	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.000	-0.011	42.757	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.011	0.009	45.307	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.012	-0.008	47.080	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.055	-0.048	49.549	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.848	0.892	51.347	0.047	0.047	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.009	0.009	53.645	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.009	0.007	56.679	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.046	-0.012	60.032	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.032	0.021	59.807	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.009	0.001	62.003	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.048	0.036	63.682	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.014	-0.029	64.888	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.913	-0.964	66.821	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.873	-0.933	66.745	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.071	-0.049	62.353	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.067	-0.018	66.465	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.030	0.024	68.818	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.004	-0.003	66.538	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.065	-0.017	63.996	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.974	-0.981	67.328	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.054	-0.019	67.746	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.049	-0.003	69.528	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.778	-0.890	69.100	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.894	-0.964	68.726	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.031	0.000	64.318	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.004	0.003	63.483	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.922	0.972	64.410	0.031	0.031	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.032	-0.004	65.173	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.875	0.929	61.914	0.038	0.038	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.067	-0.045	59.781	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.051	0.022	60.133	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.055	-0.012	58.080	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.042	-0.015	61.983	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.016	-0.028	61.545	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.766	0.884	58.027	0.036	0.036	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.012	0.011	53.611	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.801	0.905	56.940	0.038	0.038	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.001	-0.003	54.463	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.020	-0.014	56.532	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.029	0.001	56.078	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.895	-0.953	54.913	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.795	-0.870	53.315	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.001	-0.006	49.396	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.051	0.015	44.601	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.022	-0.008	44.608	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.014	0.021	45.948	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.027	0.001	48.838	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.000	-0.010	43.330	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.012	0.015	44.276	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.004	0.013	45.747	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.019	0.014	45.937	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.005	-0.020	42.268	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.893	0.937	43.917	0.044	0.044	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.754	-0.849	46.037	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.017	-0.015	42.932	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.013	-0.020	39.880	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.948	-0.962	43.390	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.866	0.936	46.347	0.053	0.053	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.040	-0.011	41.180	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.046	-0.012	42.480	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.059	-0.020	37.980	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLN	0	0.005	-0.011	40.246	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.032	0.011	39.159	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.025	-0.022	36.536	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.909	-0.942	35.056	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.081	-0.037	34.235	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.760	-0.871	28.919	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.053	-0.046	29.644	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.014	0.010	31.680	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.007	-0.003	31.730	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.003	0.005	35.330	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.025	-0.008	38.259	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.025	-0.020	39.785	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.044	-0.029	41.571	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.014	0.002	43.953	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.004	0.014	42.004	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.018	0.021	44.821	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	HIS	1	0.850	0.909	43.307	0.047	0.047	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.031	0.031	40.877	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.013	0.014	36.753	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.008	-0.017	37.319	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.012	-0.010	35.896	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.026	-0.001	38.422	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.012	-0.009	36.325	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.018	-0.003	36.160	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.008	-0.007	37.496	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.019	0.009	40.050	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.021	0.002	36.311	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.021	-0.004	38.345	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.930	-0.962	40.109	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.108	-0.061	39.177	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.014	-0.006	40.630	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.018	0.009	35.968	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.062	0.024	34.870	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.029	-0.042	30.698	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.013	-0.005	30.805	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.042	-0.007	27.731	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.036	0.004	30.322	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.109	-0.066	30.006	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.690	-0.850	33.808	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.022	-0.020	33.761	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.017	-0.008	36.235	0.006	0.006	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.046	0.009	37.466	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.044	0.022	39.458	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	CYS	0	-0.009	0.018	42.990	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.056	-0.001	40.668	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.008	-0.005	39.353	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	TYR	0	0.067	0.017	38.698	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	CYS	0	0.001	0.016	38.791	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.030	-0.025	34.688	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.002	0.003	34.360	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.020	0.009	34.379	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.003	0.014	32.655	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.001	0.003	30.097	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.058	0.026	29.658	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.759	-0.843	30.556	-0.158	-0.158	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.034	-0.011	26.587	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.033	-0.018	25.820	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.025	0.032	26.300	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.863	0.914	26.968	0.170	0.170	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.099	-0.056	21.854	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.004	-0.007	21.857	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.104	-0.044	22.809	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.014	-0.010	23.962	0.011	0.011	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.916	0.949	27.606	0.116	0.116	0.000	0.000	0.000	0.000
143	A	144	HIS	0	0.011	0.004	30.128	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.008	0.009	30.801	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.016	0.018	33.652	0.004	0.004	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.020	-0.009	35.644	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.010	0.000	38.044	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.014	0.021	40.900	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.049	-0.037	43.058	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.784	-0.889	45.240	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.793	0.886	47.940	0.042	0.042	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.023	0.005	49.080	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.075	-0.068	51.956	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.811	-0.889	52.019	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.061	-0.022	50.150	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.033	-0.003	53.422	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.788	-0.893	56.448	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.004	-0.010	59.409	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.017	-0.021	62.594	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.731	-0.832	58.326	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.957	0.986	61.426	0.034	0.034	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.155	-0.083	57.463	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.018	-0.038	52.716	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.029	0.005	57.193	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.003	-0.007	58.284	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.044	-0.026	56.318	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.036	0.008	52.711	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.067	0.029	54.193	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.789	-0.856	52.210	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.043	0.001	50.873	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.051	-0.025	46.475	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.035	0.021	45.970	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.063	-0.037	42.522	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.037	0.019	38.944	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.019	0.018	37.182	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.027	-0.005	33.575	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.001	-0.001	33.786	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.007	-0.019	30.302	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.107	-0.063	32.068	0.012	0.012	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.900	-0.945	32.618	-0.118	-0.118	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.963	-0.983	34.162	-0.106	-0.106	0.000	0.000	0.000	0.000
182	A	183	PRO	0	-0.008	-0.015	34.291	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.001	0.005	35.856	0.007	0.007	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.063	-0.026	34.826	0.007	0.007	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.039	0.039	35.040	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.004	-0.011	32.746	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.005	0.006	33.320	0.009	0.009	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.040	0.048	34.463	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	TRP	0	-0.039	-0.036	30.289	0.009	0.009	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.006	0.007	35.565	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.035	-0.023	37.042	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.842	-0.932	38.694	-0.088	-0.088	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.021	0.017	39.828	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.957	-0.964	41.136	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.874	0.930	43.729	0.073	0.073	0.000	0.000	0.000	0.000
196	A	197	TRP	0	0.017	0.010	41.538	0.004	0.004	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.041	-0.021	44.943	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.018	-0.006	48.235	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.010	-0.017	48.027	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.017	-0.005	47.820	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	MET	0	0.011	0.013	48.138	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.016	-0.004	50.719	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	HIS	0	0.000	-0.004	51.613	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.006	0.008	47.560	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	GLN	0	0.078	0.022	45.503	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.045	-0.035	45.056	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.872	-0.917	49.211	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.004	0.012	51.914	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.832	0.909	46.149	0.039	0.039	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.853	-0.939	51.533	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.023	0.015	53.747	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.008	0.001	54.260	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.849	-0.918	52.493	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	215	HIS	0	0.016	0.031	55.880	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.002	0.019	58.252	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.803	0.885	54.882	0.022	0.022	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.112	-0.065	56.715	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.032	-0.037	59.839	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.029	0.000	62.889	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.880	-0.928	64.548	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.023	0.001	63.853	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	SER	0	0.043	0.022	64.914	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.010	0.010	61.989	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.073	-0.049	59.696	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.073	-0.056	63.204	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.027	-0.010	66.590	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.051	-0.011	62.736	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.932	-0.965	64.794	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.014	0.004	62.223	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.027	-0.014	58.130	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.053	0.020	57.323	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	TRP	0	-0.069	-0.028	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.000	0.008	50.768	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.026	-0.004	53.147	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.005	-0.009	49.139	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.931	0.983	52.401	0.053	0.053	0.000	0.000	0.000	0.000
237	A	238	GLN	0	-0.054	-0.049	52.540	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.819	-0.871	53.532	-0.048	-0.048	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.036	0.007	54.709	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.017	-0.026	56.092	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.083	-0.074	52.582	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.032	0.024	51.163	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.002	0.009	52.115	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.947	0.958	53.884	0.051	0.051	0.000	0.000	0.000	0.000
245	A	246	TRP	0	0.010	0.003	44.069	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.038	-0.001	49.280	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.001	0.021	50.026	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	TRP	0	-0.045	-0.020	51.100	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.067	-0.035	46.550	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	MET	0	0.033	0.029	43.632	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.010	0.018	46.405	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.853	0.924	45.501	0.075	0.075	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.080	0.053	41.002	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.030	0.011	42.572	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.918	0.957	44.328	0.072	0.072	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.922	-0.949	38.349	-0.114	-0.114	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.039	-0.030	39.686	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.025	-0.021	40.457	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.927	-0.960	40.111	-0.105	-0.105	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.012	-0.011	36.145	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.099	-0.057	36.960	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.043	-0.002	39.097	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.067	-0.037	40.781	0.003	0.003	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.907	-0.948	44.102	-0.077	-0.077	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.043	-0.040	47.665	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.909	-0.973	50.142	-0.061	-0.061	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.899	-0.934	47.165	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.130	-0.059	46.204	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.010	0.002	49.191	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.003	-0.010	49.714	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.003	-0.005	48.201	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.010	-0.017	47.067	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.015	0.012	47.410	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.005	-0.027	46.672	0.003	0.003	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.016	-0.011	48.480	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.009	-0.003	50.962	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	ASN	0	0.035	-0.028	52.721	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	MET	0	0.058	0.067	56.185	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.867	0.919	58.417	0.046	0.046	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.042	-0.041	52.385	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.009	0.010	53.506	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.827	-0.915	55.066	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.906	-0.925	56.447	-0.050	-0.050	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.021	-0.010	47.582	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.052	0.021	53.400	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.940	0.978	54.768	0.047	0.047	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.054	-0.029	52.722	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.052	-0.041	48.879	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.869	0.946	52.405	0.055	0.055	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.034	0.032	51.373	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.041	0.025	54.116	0.002	0.002	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.968	-0.992	57.072	-0.043	-0.043	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.016	-0.014	55.687	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.049	0.007	52.236	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.060	0.034	54.196	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.030	-0.020	53.434	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.014	0.014	51.977	0.002	0.002	0.000	0.000	0.000	0.000
298	A	299	ARG	1	0.879	0.911	53.982	0.047	0.047	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.735	-0.857	54.110	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	301	ILE	0	-0.058	-0.016	55.504	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.007	0.005	56.699	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.797	-0.896	59.376	-0.038	-0.038	0.000	0.000	0.000	0.000
303	A	304	ALA	0	0.030	0.026	55.140	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.010	0.004	56.433	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.028	-0.009	51.415	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	THR	0	0.049	0.019	50.679	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	SER	0	0.012	-0.037	47.047	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.005	0.002	42.963	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.033	0.023	44.731	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.035	-0.002	46.950	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	ILE	0	0.020	0.005	44.246	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	PRO	0	-0.003	0.021	44.114	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.026	0.012	46.329	0.002	0.002	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.003	-0.003	49.866	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	MET	0	-0.032	-0.012	43.662	0.001	0.001	0.000	0.000	0.000	0.000
316	A	317	HIS	0	-0.089	-0.059	49.219	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.796	0.873	50.482	0.045	0.045	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.006	-0.009	51.287	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.017	-0.007	48.045	0.001	0.001	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.945	-0.966	52.643	-0.043	-0.043	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.923	-0.947	55.446	-0.042	-0.042	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.089	-0.048	55.462	0.002	0.002	0.000	0.000	0.000	0.000
323	A	324	PRO	0	0.020	0.013	53.964	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.922	-0.970	53.049	-0.049	-0.049	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.023	-0.005	51.147	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	SER	0	0.003	0.022	48.551	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.041	-0.018	45.915	0.001	0.001	0.000	0.000	0.000	0.000
328	A	329	GLY	0	0.001	-0.008	46.599	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.040	-0.013	43.093	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.055	0.030	44.913	0.004	0.004	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.009	0.024	43.557	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	333	GLN	0	-0.006	-0.004	40.100	0.008	0.008	0.000	0.000	0.000	0.000
333	A	334	ILE	0	0.029	-0.006	42.809	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.043	0.015	42.854	0.005	0.005	0.000	0.000	0.000	0.000
335	A	336	PHE	0	-0.019	-0.037	43.120	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	337	GLY	0	-0.003	0.002	44.167	0.004	0.004	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.033	0.014	44.612	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.017	0.033	41.951	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.019	-0.013	42.572	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.015	-0.007	38.678	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	342	TYR	0	0.055	0.001	38.910	0.007	0.007	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.008	-0.004	38.735	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.001	-0.001	38.857	0.007	0.007	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.007	-0.005	36.051	0.000	0.000	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.058	0.029	39.553	0.006	0.006	0.000	0.000	0.000	0.000
346	A	347	VAL	0	-0.032	-0.018	39.249	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	348	ARG	1	0.933	0.970	40.897	0.087	0.087	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.034	-0.015	42.567	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.005	0.010	43.475	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)