FMO DATABASE

FMODB ID: KG413

Calculation Name: 1T3B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3B

Chain ID: A

ChEMBL ID:

UniProt ID: P45111

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2301090.874573
FMO2-HF: Nuclear repulsion	2219954.76331
FMO2-HF: Total energy	-81136.111263
FMO2-MP2: Total energy	-81374.426896

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:ASP)

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

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.
-140.837	-133.764	14.043	-8.226	-12.889	0.07

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.771 / q_NPA : -0.915

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	ALA	0	0.000	-0.007	3.815	-7.821	-6.017	-0.009	-0.752	-1.043	0.004
4	A	5	ILE	0	0.062	0.018	2.495	-0.544	0.130	0.790	-0.459	-1.005	-0.001
5	A	6	LYS	1	0.933	0.975	3.145	-52.561	-52.038	0.012	-0.172	-0.363	0.001
6	A	7	ARG	1	0.940	0.978	7.577	-27.724	-27.724	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.863	0.922	8.409	-28.421	-28.421	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.036	0.019	8.103	-0.774	-0.774	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.032	0.028	11.391	-0.606	-0.606	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.062	-0.029	13.480	-1.622	-1.622	0.000	0.000	0.000	0.000
11	A	12	PHE	0	-0.034	-0.031	14.621	-0.388	-0.388	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.037	-0.007	16.334	0.133	0.133	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.010	0.012	11.966	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.017	-0.029	13.593	0.772	0.772	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.065	-0.060	12.544	1.768	1.768	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.017	0.021	6.992	1.411	1.411	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.017	-0.010	6.809	1.824	1.824	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.059	-0.022	2.586	-7.707	-5.275	4.136	-2.397	-4.171	0.030
19	A	20	LYS	1	0.961	0.965	4.407	-32.048	-31.746	0.000	-0.044	-0.258	0.000
20	A	21	SER	0	0.022	0.006	5.180	2.355	2.488	-0.001	-0.001	-0.130	0.000
21	A	22	SER	0	0.033	0.029	7.585	-5.120	-5.120	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.063	-0.033	9.799	0.480	0.480	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.005	-0.007	11.385	-1.973	-1.973	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.106	0.049	9.555	1.904	1.904	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.033	-0.012	9.032	-1.929	-1.929	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.021	-0.024	8.402	0.077	0.077	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.814	0.927	2.024	-69.698	-68.690	9.117	-4.394	-5.731	0.036
28	A	29	THR	0	0.021	-0.001	6.645	-2.999	-2.999	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.038	-0.004	7.413	2.727	2.727	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.005	0.002	8.370	-4.216	-4.216	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.009	-0.008	10.416	0.332	0.332	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.834	-0.915	12.354	17.372	17.372	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.035	0.019	15.032	-0.433	-0.433	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.002	0.012	15.532	-0.994	-0.994	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.055	-0.034	12.004	1.642	1.642	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.029	0.032	11.412	-0.747	-0.747	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.015	-0.008	10.241	2.283	2.283	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.018	0.000	6.875	-2.318	-2.318	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.039	-0.001	7.745	2.959	2.959	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.852	-0.934	4.780	52.264	52.449	-0.001	-0.006	-0.178	0.000
41	A	42	ASP	-1	-0.809	-0.861	4.920	25.380	25.392	-0.001	-0.001	-0.010	0.000
42	A	43	GLY	0	0.026	0.014	7.568	0.430	0.430	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.814	0.900	8.619	-22.057	-22.057	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.011	-0.008	11.419	-1.564	-1.564	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.021	0.016	11.385	2.297	2.297	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.022	-0.002	12.957	-1.692	-1.692	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.950	-0.975	14.686	17.919	17.919	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.009	-0.001	17.023	-1.055	-1.055	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.865	0.916	18.148	-14.758	-14.758	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.009	0.014	14.434	-0.677	-0.677	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.036	-0.033	17.914	0.186	0.186	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.775	-0.912	19.434	14.731	14.731	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.059	-0.031	21.871	-0.190	-0.190	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.016	0.001	23.545	-0.304	-0.304	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.075	-0.036	25.628	-0.319	-0.319	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.018	0.010	27.907	-0.248	-0.248	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.065	0.039	27.878	-0.385	-0.385	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.035	-0.015	25.161	0.484	0.484	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.007	0.011	21.157	0.115	0.115	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.840	-0.911	18.163	17.658	17.658	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.061	0.031	13.911	0.170	0.170	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.036	-0.038	14.725	0.975	0.975	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.018	0.019	15.715	-0.278	-0.278	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.920	0.940	15.958	-15.305	-15.305	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.023	0.007	10.587	0.709	0.709	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.003	0.005	14.058	0.332	0.332	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.011	0.003	16.973	-0.355	-0.355	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.864	-0.916	13.558	21.225	21.225	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.923	0.965	15.448	-17.934	-17.934	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.015	0.031	16.896	-0.555	-0.555	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.093	0.042	19.518	-1.168	-1.168	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.113	-0.059	17.052	-0.443	-0.443	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.026	-0.020	18.702	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.879	0.903	22.444	-13.019	-13.019	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.886	-0.924	24.485	11.850	11.850	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.817	-0.875	24.232	12.765	12.765	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.081	-0.033	24.166	-0.399	-0.399	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.009	0.011	28.989	-0.148	-0.148	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.033	-0.038	30.215	-0.091	-0.091	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.007	-0.008	33.175	-0.208	-0.208	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.014	-0.003	34.068	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.031	0.032	35.785	-0.276	-0.276	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.801	0.895	37.755	-7.250	-7.250	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.001	-0.020	36.455	0.106	0.106	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.887	-0.897	30.970	9.975	9.975	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.824	0.912	34.465	-8.545	-8.545	0.000	0.000	0.000	0.000
87	A	88	HIS	1	0.806	0.885	31.821	-9.116	-9.116	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.047	0.032	28.340	-0.161	-0.161	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.007	0.019	28.534	0.439	0.439	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.027	0.016	26.215	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.001	0.009	28.853	0.017	0.017	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.011	0.003	24.873	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.004	-0.013	31.021	-0.273	-0.273	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.766	-0.888	34.097	8.607	8.607	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.091	0.024	36.697	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.061	-0.018	39.807	-0.223	-0.223	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.067	-0.007	38.031	0.051	0.051	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.034	0.023	41.498	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.058	0.019	41.085	-0.065	-0.065	0.000	0.000	0.000	0.000
100	A	102	HIS	0	0.032	0.016	39.578	-0.134	-0.134	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.007	-0.006	42.693	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.026	-0.016	36.288	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.052	0.019	38.774	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.072	-0.035	41.216	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.056	-0.046	42.929	-0.186	-0.186	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.011	0.031	37.491	0.103	0.103	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.808	0.888	41.084	-6.764	-6.764	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.732	-0.845	43.447	6.978	6.978	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.034	-0.047	38.122	0.013	0.013	0.000	0.000	0.000	0.000
110	A	112	ASN	0	0.013	-0.003	38.467	0.235	0.235	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.888	-0.938	39.968	7.258	7.258	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.056	-0.016	40.416	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.017	-0.006	38.299	0.131	0.131	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.003	-0.014	34.197	0.361	0.361	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.001	-0.027	31.773	-0.288	-0.288	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.008	0.005	32.526	0.318	0.318	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.875	0.920	24.272	-12.185	-12.185	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.004	0.012	30.405	0.218	0.218	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.017	0.025	25.029	0.231	0.231	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.027	0.009	29.283	-0.342	-0.342	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.013	-0.028	28.186	0.322	0.322	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.008	-0.005	31.035	-0.285	-0.285	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.864	0.926	33.520	-8.122	-8.122	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.007	0.026	35.142	0.093	0.093	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.025	-0.009	33.497	-0.108	-0.108	0.000	0.000	0.000	0.000
126	A	128	MET	0	0.003	0.004	30.485	-0.146	-0.146	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.011	-0.017	33.970	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.074	0.036	37.185	-0.280	-0.280	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.065	0.025	39.255	0.153	0.153	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.089	0.039	39.604	0.021	0.021	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.029	0.002	34.928	0.164	0.164	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.838	0.922	35.524	-8.372	-8.372	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.045	0.019	37.669	0.125	0.125	0.000	0.000	0.000	0.000
134	A	136	MET	0	0.019	0.024	34.730	0.081	0.081	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.715	-0.828	30.901	10.416	10.416	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.088	-0.021	34.266	0.107	0.107	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.017	-0.021	36.277	0.025	0.025	0.000	0.000	0.000	0.000
138	A	140	TRP	0	-0.002	-0.023	30.193	-0.167	-0.167	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.055	-0.027	31.016	0.168	0.168	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.040	-0.001	33.390	-0.112	-0.112	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.930	0.948	35.643	-8.005	-8.005	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.863	-0.941	37.311	8.215	8.215	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.047	0.015	33.517	-0.238	-0.238	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.074	0.058	36.407	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	147	PHE	0	-0.032	0.003	38.470	-0.194	-0.194	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.013	-0.014	38.701	-0.147	-0.147	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.016	0.002	36.184	-0.103	-0.103	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.014	0.008	39.707	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.843	-0.910	42.563	6.585	6.585	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.003	0.007	41.240	-0.131	-0.131	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.853	-0.934	40.619	7.650	7.650	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.795	0.896	43.959	-6.917	-6.917	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.004	0.009	46.428	-0.175	-0.175	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.108	-0.053	47.255	-0.153	-0.153	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.002	0.002	42.752	0.171	0.171	0.000	0.000	0.000	0.000
156	A	158	PRO	0	-0.032	-0.009	40.759	-0.142	-0.142	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.961	0.966	44.045	-6.272	-6.272	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.871	-0.913	40.800	7.923	7.923	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.000	-0.014	39.718	0.056	0.056	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.888	0.944	35.359	-8.403	-8.403	0.000	0.000	0.000	0.000
161	A	163	THR	0	0.030	-0.003	33.156	-0.184	-0.184	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.097	-0.062	31.999	0.237	0.237	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.018	-0.016	26.948	0.386	0.386	0.000	0.000	0.000	0.000
164	A	166	ILE	0	0.050	0.029	26.503	0.479	0.479	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.014	0.001	27.087	0.283	0.283	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.799	0.876	24.983	-12.385	-12.385	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.840	0.911	20.917	-13.634	-13.634	0.000	0.000	0.000	0.000
168	A	170	HIS	0	-0.040	-0.034	23.602	0.137	0.137	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.003	-0.001	25.829	0.176	0.176	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.802	-0.895	22.825	13.044	13.044	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.032	0.001	19.900	0.418	0.418	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.063	0.021	22.530	0.165	0.165	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.004	-0.005	25.050	-0.079	-0.079	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.035	-0.004	17.040	0.083	0.083	0.000	0.000	0.000	0.000
175	A	177	PHE	0	-0.002	-0.015	21.134	0.349	0.349	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.024	0.007	23.878	-0.250	-0.250	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.072	-0.031	26.870	-0.521	-0.521	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.936	0.954	29.365	-9.704	-9.704	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.006	0.001	32.542	-0.346	-0.346	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.057	0.003	33.383	0.196	0.196	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.059	-0.003	35.174	-0.248	-0.248	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.044	-0.028	30.838	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.000	0.009	31.105	0.239	0.239	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.017	0.007	24.510	0.052	0.052	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.045	0.014	27.274	-0.095	-0.095	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.036	0.024	25.467	0.398	0.398	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.013	-0.009	23.595	0.636	0.636	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.016	-0.035	22.021	0.423	0.423	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.956	-0.963	22.956	11.097	11.097	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.003	-0.021	25.919	0.159	0.159	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.000	0.023	28.446	-0.169	-0.169	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.023	-0.016	31.084	-0.280	-0.280	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.059	0.028	32.532	-0.165	-0.165	0.000	0.000	0.000	0.000
194	A	196	TYR	0	-0.037	-0.021	36.207	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	197	LEU	0	0.056	0.026	35.908	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.947	1.014	39.562	-6.845	-6.845	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.049	0.011	40.674	0.127	0.127	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.032	0.004	40.461	0.138	0.138	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.842	-0.923	40.939	7.524	7.524	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.007	0.006	34.178	0.185	0.185	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.019	-0.005	36.286	0.267	0.267	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.913	0.950	36.884	-7.366	-7.366	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.014	0.015	35.242	0.183	0.183	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.067	-0.032	31.321	0.361	0.361	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.890	-0.939	32.931	8.679	8.679	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.945	-0.975	34.885	8.322	8.322	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.060	-0.026	30.592	0.233	0.233	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.044	-0.019	28.280	0.710	0.710	0.000	0.000	0.000	0.000

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