FMO DATABASE

FMODB ID: LNKJ9

Calculation Name: 4PRS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PRS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ62

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2534600.772182
FMO2-HF: Nuclear repulsion	2448159.01813
FMO2-HF: Total energy	-86441.754052
FMO2-MP2: Total energy	-86699.933384

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:1:ALA)

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

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.
-20.478	-10.997	13.332	-10.342	-12.469	-0.111

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.014

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	3	ASP	-1	-0.812	-0.902	3.376	-2.634	-0.508	-0.004	-1.067	-1.055	0.004
4	A	4	GLU	-1	-0.869	-0.926	2.115	-10.344	-8.009	5.910	-4.033	-4.213	-0.056
5	A	5	ILE	0	-0.041	-0.020	3.177	0.764	1.586	0.071	-0.335	-0.558	0.001
6	A	6	LYS	1	0.845	0.913	6.069	2.631	2.631	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.079	-0.051	7.887	0.498	0.498	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.698	0.819	5.756	0.638	0.638	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.026	0.025	10.049	0.182	0.182	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.008	-0.015	10.783	0.101	0.101	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.032	0.029	6.562	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.046	-0.019	7.996	0.073	0.073	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.016	0.003	8.955	0.124	0.124	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.002	0.000	11.426	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.034	-0.043	13.614	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.026	-0.013	17.021	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.034	-0.018	20.698	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.866	-0.921	22.931	0.071	0.071	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.000	0.017	22.933	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.011	0.024	24.901	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.025	-0.024	26.735	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.020	-0.010	21.731	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	GLH	0	-0.049	-0.061	19.612	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.035	-0.009	22.538	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.030	0.014	24.841	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.780	-0.883	26.797	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.940	-0.968	29.141	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.137	-0.082	30.156	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.012	0.002	28.975	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.100	-0.053	24.632	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.008	0.008	20.049	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.027	-0.022	22.211	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.072	0.024	23.134	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.033	-0.015	21.766	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.701	-0.822	17.727	0.059	0.059	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.008	0.009	17.170	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.853	-0.923	17.868	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.003	0.011	16.427	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.001	-0.007	13.579	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.815	0.896	13.735	0.035	0.035	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.795	-0.870	15.776	-0.277	-0.277	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.003	-0.005	9.758	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.004	0.004	11.235	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.887	0.920	12.256	0.117	0.117	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.728	0.832	13.240	0.254	0.254	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.018	-0.006	7.099	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.052	-0.007	10.691	-0.161	-0.161	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.071	-0.026	9.520	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.919	-0.960	12.843	-0.204	-0.204	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.012	-0.018	12.590	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.870	0.943	12.467	0.097	0.097	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.047	0.018	13.133	0.037	0.037	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.063	-0.036	13.382	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.798	-0.905	15.905	0.087	0.087	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.088	-0.027	14.581	0.024	0.024	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.072	0.034	19.876	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.051	0.016	19.948	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.908	-0.956	19.225	0.184	0.184	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.038	-0.016	18.902	0.023	0.023	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.020	-0.003	15.163	0.039	0.039	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.045	0.015	13.784	0.059	0.059	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.015	0.002	13.715	0.078	0.078	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.044	0.044	13.496	0.061	0.061	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.000	0.017	7.740	0.052	0.052	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.003	0.002	9.226	0.213	0.213	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.078	-0.053	10.751	0.091	0.091	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.786	0.891	4.832	-2.975	-2.975	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.817	0.897	9.171	-0.525	-0.525	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.003	0.025	9.490	-0.113	-0.113	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.737	-0.846	4.486	0.289	0.349	-0.001	-0.005	-0.054	0.000
71	A	71	VAL	0	-0.013	-0.009	5.902	0.289	0.289	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.023	0.002	8.444	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.023	-0.021	11.651	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.020	0.001	14.669	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.052	0.039	17.901	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.044	-0.007	16.509	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.026	-0.045	18.789	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.028	0.032	17.757	0.029	0.029	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.021	-0.001	19.936	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.806	-0.887	20.459	0.238	0.238	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.858	-0.898	22.008	0.236	0.236	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.917	0.949	17.628	-0.177	-0.177	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.894	0.930	16.542	-0.185	-0.185	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.808	0.894	16.821	-0.202	-0.202	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.041	-0.004	14.844	0.036	0.036	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.026	-0.013	12.079	0.088	0.088	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.015	-0.008	9.978	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.002	-0.027	11.988	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.004	-0.005	12.490	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.831	-0.911	13.405	0.073	0.073	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.027	0.006	16.572	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.078	-0.058	17.120	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.000	0.000	19.631	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.851	-0.905	22.988	0.069	0.069	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.012	0.008	25.991	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.076	0.032	27.538	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.067	-0.042	31.003	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.040	-0.017	34.625	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.019	0.015	37.257	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.023	-0.010	40.081	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.030	0.004	42.653	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.906	0.931	45.947	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.848	0.918	44.602	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.825	-0.884	48.447	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.021	-0.025	51.273	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.852	-0.918	51.213	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.047	-0.013	49.135	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.839	0.885	45.589	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.026	0.030	45.176	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.856	0.912	42.278	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.026	41.089	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.076	0.011	37.480	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.788	-0.874	44.112	0.038	0.038	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.828	-0.885	45.688	0.030	0.030	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.032	-0.019	44.066	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.033	0.030	48.299	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.039	-0.020	50.856	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.771	0.891	50.382	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.075	-0.015	50.841	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.012	-0.006	44.645	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.005	0.011	46.468	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.001	-0.004	41.791	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.011	-0.010	38.003	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.018	-0.003	40.443	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.021	-0.005	39.531	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.029	-0.018	36.065	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.038	0.005	33.022	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.047	0.025	35.710	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.779	-0.874	38.517	0.025	0.025	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.014	0.023	36.303	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.856	-0.911	36.976	0.055	0.055	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.001	-0.013	39.961	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.052	-0.054	43.070	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.745	0.875	37.809	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.062	-0.049	42.930	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.892	-0.946	47.817	0.029	0.029	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.037	-0.013	51.141	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.000	0.005	46.428	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.933	0.970	50.476	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.007	-0.004	45.704	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.063	-0.026	48.358	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.881	0.915	44.819	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.008	-0.001	44.774	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.775	-0.874	42.504	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.847	0.920	40.556	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.056	0.021	36.135	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.007	-0.005	40.802	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.845	-0.926	42.885	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.000	0.010	43.349	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.014	-0.007	39.316	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.021	-0.009	45.131	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.760	-0.861	48.287	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.032	0.004	45.553	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.781	0.869	45.987	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.804	0.889	50.352	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.008	0.005	52.754	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.805	0.894	53.179	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.030	-0.025	49.255	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.824	-0.904	50.736	0.014	0.014	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.026	-0.025	45.595	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.018	0.004	41.420	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.011	0.001	39.046	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.009	0.003	36.103	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.726	-0.850	31.642	0.026	0.026	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.011	0.005	30.307	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.011	0.013	28.971	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.014	-0.046	31.058	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.008	-0.002	33.907	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.887	0.946	31.842	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.016	0.015	33.059	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.027	0.007	34.979	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.005	-0.012	38.474	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.031	-0.006	36.531	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LYN	0	-0.011	0.025	38.568	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.098	-0.064	40.765	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.069	0.027	43.680	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.785	-0.868	44.992	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.001	0.009	43.506	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.040	-0.029	42.342	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.030	0.024	36.296	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.040	-0.023	40.560	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.018	-0.004	38.174	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.015	0.011	36.583	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.032	-0.005	30.748	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.010	0.015	33.880	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.000	-0.019	32.303	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.047	-0.010	29.637	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.812	-0.874	25.211	0.118	0.118	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.047	-0.037	22.198	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.038	-0.023	19.805	0.017	0.017	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.033	-0.002	16.752	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.008	0.002	10.853	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.005	11.922	0.032	0.032	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.036	0.000	6.558	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.742	0.833	3.508	-2.712	-2.518	0.002	-0.064	-0.131	0.000
196	A	196	LYS	1	0.816	0.896	7.227	-0.523	-0.523	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.771	-0.872	5.294	1.698	1.698	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.749	-0.846	2.716	4.103	5.055	1.745	-0.956	-1.741	-0.007
199	A	199	THR	0	-0.024	-0.041	3.656	-1.089	-1.087	0.000	0.092	-0.093	0.000
200	A	200	ASP	-1	-0.755	-0.874	2.135	-9.781	-7.695	5.189	-3.591	-3.684	-0.055
201	A	201	LEU	0	0.007	-0.004	2.572	-1.269	-0.436	0.420	-0.363	-0.890	0.002
202	A	202	LEU	0	-0.020	0.003	4.370	-0.150	-0.079	0.000	-0.020	-0.050	0.000
203	A	203	GLU	-1	-0.742	-0.838	7.585	-0.073	-0.073	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.020	0.012	7.278	-0.072	-0.072	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.020	-0.001	7.729	0.021	0.021	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.014	-0.007	10.268	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.038	-0.030	12.143	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.002	0.004	12.421	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.034	-0.020	14.373	0.020	0.020	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.722	0.828	14.218	0.021	0.021	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.859	-0.893	17.638	-0.223	-0.223	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.017	-0.018	17.399	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.840	0.926	19.639	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.793	0.899	22.720	0.102	0.102	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.023	-0.043	24.589	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.017	-0.028	28.053	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.008	0.010	30.794	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.761	-0.860	27.701	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.020	0.020	27.276	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.056	-0.023	29.667	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.003	-0.002	31.546	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.769	-0.873	25.833	-0.082	-0.082	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.878	0.961	30.660	0.060	0.060	0.000	0.000	0.000	0.000
224	A	224	TRP	0	-0.054	-0.039	33.379	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.025	-0.003	33.524	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.069	-0.028	30.358	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:1:ALA)