FMO DATABASE

FMODB ID: K9673

Calculation Name: 2PTG-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PTG

Chain ID: B

ChEMBL ID:

UniProt ID: Q0VIP6

Base Structure: X-ray

Registration Date: 2023-09-20

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2552854.449229
FMO2-HF: Nuclear repulsion	2469302.36928
FMO2-HF: Total energy	-83552.079948
FMO2-MP2: Total energy	-83798.430432

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(B:93:PRO)

Summations of interaction energy for fragment #1(B:93:PRO)

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.
-3.321	-0.157	0.22	-1.402	-1.982	0.004

Interaction energy analysis for fragmet #1(B:93:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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	B	95	PRO	0	-0.019	0.006	2.818	-2.735	0.374	0.221	-1.394	-1.936	0.004
4	B	96	VAL	0	0.012	-0.014	4.847	-0.163	-0.108	-0.001	-0.008	-0.046	0.000
5	B	97	ASP	-1	-0.829	-0.877	8.514	0.306	0.306	0.000	0.000	0.000	0.000
6	B	98	LEU	0	-0.015	-0.023	11.282	0.005	0.005	0.000	0.000	0.000	0.000
7	B	99	ARG	1	0.876	0.916	13.220	-0.315	-0.315	0.000	0.000	0.000	0.000
8	B	100	GLY	0	-0.041	-0.002	16.850	-0.012	-0.012	0.000	0.000	0.000	0.000
9	B	101	LYS	1	0.836	0.910	16.569	-0.113	-0.113	0.000	0.000	0.000	0.000
10	B	102	THR	0	0.000	-0.004	19.762	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	103	ALA	0	0.025	0.010	20.150	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	104	PHE	0	0.020	0.012	22.292	0.001	0.001	0.000	0.000	0.000	0.000
13	B	105	VAL	0	0.000	-0.006	22.385	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	106	ALA	0	0.057	0.027	25.314	0.003	0.003	0.000	0.000	0.000	0.000
15	B	107	GLY	0	0.022	0.013	27.795	-0.008	-0.008	0.000	0.000	0.000	0.000
16	B	108	VAL	0	-0.037	-0.015	26.145	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	109	ALA	0	0.030	0.016	28.847	0.007	0.007	0.000	0.000	0.000	0.000
18	B	110	ASP	-1	-0.825	-0.914	29.107	-0.081	-0.081	0.000	0.000	0.000	0.000
19	B	111	SER	0	-0.005	-0.017	27.797	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	112	ASN	0	-0.070	-0.037	25.566	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	113	GLY	0	0.068	0.044	25.100	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	114	TYR	0	-0.005	-0.039	21.212	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	115	GLY	0	0.059	0.037	21.736	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	116	TRP	0	0.045	0.017	23.090	0.003	0.003	0.000	0.000	0.000	0.000
25	B	117	ALA	0	-0.026	-0.017	18.974	0.000	0.000	0.000	0.000	0.000	0.000
26	B	118	ILE	0	0.049	0.021	18.316	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	119	CYS	0	-0.059	-0.013	18.684	0.008	0.008	0.000	0.000	0.000	0.000
28	B	120	LYS	1	0.926	0.976	18.992	0.147	0.147	0.000	0.000	0.000	0.000
29	B	121	LEU	0	0.010	0.005	12.945	0.005	0.005	0.000	0.000	0.000	0.000
30	B	122	LEU	0	-0.009	-0.009	14.517	0.003	0.003	0.000	0.000	0.000	0.000
31	B	123	ARG	1	0.827	0.892	16.240	0.039	0.039	0.000	0.000	0.000	0.000
32	B	124	ALA	0	-0.041	-0.011	14.014	0.021	0.021	0.000	0.000	0.000	0.000
33	B	125	ALA	0	-0.008	0.000	12.089	0.014	0.014	0.000	0.000	0.000	0.000
34	B	126	GLY	0	0.005	-0.012	13.020	0.062	0.062	0.000	0.000	0.000	0.000
35	B	127	ALA	0	-0.019	0.005	16.116	0.016	0.016	0.000	0.000	0.000	0.000
36	B	128	ARG	1	0.931	0.968	18.269	-0.041	-0.041	0.000	0.000	0.000	0.000
37	B	129	VAL	0	-0.021	-0.013	20.245	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	130	LEU	0	-0.016	0.001	22.875	0.000	0.000	0.000	0.000	0.000	0.000
39	B	131	VAL	0	0.021	-0.002	25.621	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	132	GLY	0	0.032	0.012	27.900	0.006	0.006	0.000	0.000	0.000	0.000
41	B	133	THR	0	-0.035	-0.033	30.846	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	134	TRP	0	0.064	0.022	32.663	0.003	0.003	0.000	0.000	0.000	0.000
43	B	135	PRO	0	0.007	0.005	35.959	0.000	0.000	0.000	0.000	0.000	0.000
44	B	136	PRO	0	-0.002	0.001	38.775	0.001	0.001	0.000	0.000	0.000	0.000
45	B	137	VAL	0	0.040	0.021	34.494	0.001	0.001	0.000	0.000	0.000	0.000
46	B	138	TYR	0	0.047	0.032	34.555	0.001	0.001	0.000	0.000	0.000	0.000
47	B	139	SER	0	-0.021	-0.016	36.102	0.003	0.003	0.000	0.000	0.000	0.000
48	B	140	ILE	0	-0.120	-0.054	36.155	0.002	0.002	0.000	0.000	0.000	0.000
49	B	141	PHE	0	0.058	0.020	30.139	0.001	0.001	0.000	0.000	0.000	0.000
50	B	142	LYS	1	0.838	0.947	34.646	0.014	0.014	0.000	0.000	0.000	0.000
51	B	143	LYS	1	0.917	0.965	35.651	0.024	0.024	0.000	0.000	0.000	0.000
52	B	176	VAL	0	-0.045	-0.029	22.217	0.002	0.002	0.000	0.000	0.000	0.000
53	B	177	PHE	0	0.021	0.000	22.588	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	178	ASP	-1	-0.806	-0.871	23.570	0.004	0.004	0.000	0.000	0.000	0.000
55	B	179	LYS	1	0.791	0.887	26.808	0.002	0.002	0.000	0.000	0.000	0.000
56	B	180	ILE	0	-0.023	0.000	28.814	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	181	TYR	0	-0.026	-0.055	30.092	0.003	0.003	0.000	0.000	0.000	0.000
58	B	182	PRO	0	-0.044	-0.009	33.840	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	183	LEU	0	0.010	-0.012	31.787	0.002	0.002	0.000	0.000	0.000	0.000
60	B	184	ASP	-1	-0.845	-0.917	35.585	-0.034	-0.034	0.000	0.000	0.000	0.000
61	B	185	ALA	0	-0.001	-0.006	33.882	0.002	0.002	0.000	0.000	0.000	0.000
62	B	186	VAL	0	-0.004	0.023	35.941	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	187	PHE	0	-0.003	-0.002	38.829	0.001	0.001	0.000	0.000	0.000	0.000
64	B	188	ASP	-1	-0.718	-0.826	38.849	-0.020	-0.020	0.000	0.000	0.000	0.000
65	B	189	THR	0	-0.068	-0.039	40.286	0.003	0.003	0.000	0.000	0.000	0.000
66	B	190	PRO	0	0.041	0.013	43.077	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	191	GLN	0	0.015	0.002	45.558	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	192	ASP	-1	-0.831	-0.883	43.953	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	193	VAL	0	-0.058	-0.022	44.069	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	194	PRO	0	0.035	0.036	46.681	0.001	0.001	0.000	0.000	0.000	0.000
71	B	195	PRO	0	0.034	-0.003	49.490	0.000	0.000	0.000	0.000	0.000	0.000
72	B	196	GLU	-1	-0.951	-0.981	49.517	-0.020	-0.020	0.000	0.000	0.000	0.000
73	B	197	VAL	0	-0.012	0.001	44.602	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	198	SER	0	0.005	-0.009	47.334	0.000	0.000	0.000	0.000	0.000	0.000
75	B	199	SER	0	-0.038	-0.015	48.612	0.001	0.001	0.000	0.000	0.000	0.000
76	B	200	ASN	0	-0.007	0.010	47.293	0.000	0.000	0.000	0.000	0.000	0.000
77	B	201	LYS	1	1.010	0.990	47.028	0.018	0.018	0.000	0.000	0.000	0.000
78	B	202	ARG	1	0.813	0.887	43.092	0.020	0.020	0.000	0.000	0.000	0.000
79	B	203	TYR	0	0.082	0.041	41.348	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	204	ALA	0	-0.015	-0.002	44.202	0.002	0.002	0.000	0.000	0.000	0.000
81	B	205	GLY	0	-0.014	-0.012	46.121	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	206	VAL	0	-0.087	-0.025	40.478	0.001	0.001	0.000	0.000	0.000	0.000
83	B	207	GLY	0	0.005	-0.006	41.156	0.001	0.001	0.000	0.000	0.000	0.000
84	B	208	GLY	0	0.037	0.017	41.737	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	209	PHE	0	-0.049	-0.038	38.488	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	210	THR	0	-0.035	-0.033	38.252	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	211	ILE	0	-0.003	-0.011	34.342	0.001	0.001	0.000	0.000	0.000	0.000
88	B	212	SER	0	-0.014	-0.033	35.943	0.002	0.002	0.000	0.000	0.000	0.000
89	B	213	GLU	-1	-0.814	-0.882	37.947	-0.008	-0.008	0.000	0.000	0.000	0.000
90	B	214	VAL	0	-0.008	-0.009	32.880	0.002	0.002	0.000	0.000	0.000	0.000
91	B	215	ALA	0	0.029	0.025	33.343	0.002	0.002	0.000	0.000	0.000	0.000
92	B	216	GLU	-1	-0.822	-0.876	34.333	0.012	0.012	0.000	0.000	0.000	0.000
93	B	217	ALA	0	-0.043	-0.017	35.537	0.003	0.003	0.000	0.000	0.000	0.000
94	B	218	VAL	0	-0.001	-0.003	29.401	0.003	0.003	0.000	0.000	0.000	0.000
95	B	219	ARG	1	0.828	0.875	31.660	-0.008	-0.008	0.000	0.000	0.000	0.000
96	B	220	ALA	0	-0.018	-0.002	33.440	0.005	0.005	0.000	0.000	0.000	0.000
97	B	221	ASP	-1	-0.788	-0.846	31.293	0.009	0.009	0.000	0.000	0.000	0.000
98	B	222	VAL	0	-0.075	-0.053	27.455	0.004	0.004	0.000	0.000	0.000	0.000
99	B	223	GLY	0	0.007	0.035	29.073	0.007	0.007	0.000	0.000	0.000	0.000
100	B	224	GLN	0	-0.023	-0.036	27.193	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	225	ILE	0	-0.013	0.015	24.587	0.006	0.006	0.000	0.000	0.000	0.000
102	B	226	ASP	-1	-0.823	-0.900	20.070	0.082	0.082	0.000	0.000	0.000	0.000
103	B	227	ILE	0	0.006	0.004	16.616	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	228	LEU	0	0.016	0.018	21.189	0.003	0.003	0.000	0.000	0.000	0.000
105	B	229	VAL	0	0.005	-0.002	20.903	-0.011	-0.011	0.000	0.000	0.000	0.000
106	B	230	HIS	0	0.017	0.008	24.021	0.004	0.004	0.000	0.000	0.000	0.000
107	B	231	SER	0	-0.014	0.000	25.949	-0.012	-0.012	0.000	0.000	0.000	0.000
108	B	232	LEU	0	-0.034	-0.011	27.106	0.006	0.006	0.000	0.000	0.000	0.000
109	B	233	ALA	0	0.036	0.027	29.548	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	234	ASN	0	-0.029	-0.048	31.061	0.008	0.008	0.000	0.000	0.000	0.000
111	B	235	GLY	0	0.046	0.055	33.663	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	236	PRO	0	0.019	0.020	35.670	0.000	0.000	0.000	0.000	0.000	0.000
113	B	237	GLU	-1	-0.786	-0.901	39.071	-0.037	-0.037	0.000	0.000	0.000	0.000
114	B	238	VAL	0	-0.018	-0.013	35.548	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	239	THR	0	-0.009	-0.006	34.882	0.000	0.000	0.000	0.000	0.000	0.000
116	B	240	LYS	1	0.766	0.894	37.820	0.039	0.039	0.000	0.000	0.000	0.000
117	B	241	PRO	0	0.029	0.017	41.584	0.001	0.001	0.000	0.000	0.000	0.000
118	B	242	LEU	0	0.049	0.005	42.272	0.002	0.002	0.000	0.000	0.000	0.000
119	B	243	LEU	0	-0.019	-0.013	45.399	0.002	0.002	0.000	0.000	0.000	0.000
120	B	244	GLN	0	0.000	0.019	46.507	0.000	0.000	0.000	0.000	0.000	0.000
121	B	245	THR	0	-0.019	-0.019	44.484	0.000	0.000	0.000	0.000	0.000	0.000
122	B	246	SER	0	0.019	0.018	47.256	0.002	0.002	0.000	0.000	0.000	0.000
123	B	247	ARG	1	0.995	0.987	47.187	0.021	0.021	0.000	0.000	0.000	0.000
124	B	248	LYS	1	1.001	0.994	46.897	0.024	0.024	0.000	0.000	0.000	0.000
125	B	249	GLY	0	0.021	0.018	45.065	0.000	0.000	0.000	0.000	0.000	0.000
126	B	250	TYR	0	0.047	0.016	40.808	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	251	LEU	0	0.016	0.001	41.723	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	252	ALA	0	0.011	0.015	41.638	0.000	0.000	0.000	0.000	0.000	0.000
129	B	253	ALA	0	0.042	0.031	38.804	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	254	VAL	0	0.033	0.039	37.323	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	255	SER	0	0.001	0.004	36.871	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	256	SER	0	-0.030	-0.018	36.184	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	257	SER	0	-0.070	-0.050	33.118	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	258	SER	0	-0.042	-0.030	32.008	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	259	TYR	0	0.006	0.010	33.057	0.000	0.000	0.000	0.000	0.000	0.000
136	B	260	SER	0	0.035	-0.012	33.939	0.002	0.002	0.000	0.000	0.000	0.000
137	B	261	PHE	0	-0.043	-0.026	25.812	0.000	0.000	0.000	0.000	0.000	0.000
138	B	262	VAL	0	0.023	0.019	31.226	0.003	0.003	0.000	0.000	0.000	0.000
139	B	263	SER	0	-0.006	-0.030	33.228	0.005	0.005	0.000	0.000	0.000	0.000
140	B	264	LEU	0	-0.008	-0.002	28.778	0.003	0.003	0.000	0.000	0.000	0.000
141	B	265	LEU	0	0.023	-0.004	27.398	0.005	0.005	0.000	0.000	0.000	0.000
142	B	266	GLN	0	-0.030	-0.010	30.439	0.007	0.007	0.000	0.000	0.000	0.000
143	B	267	HIS	0	0.000	-0.012	33.809	0.006	0.006	0.000	0.000	0.000	0.000
144	B	268	PHE	0	0.004	-0.014	28.724	0.004	0.004	0.000	0.000	0.000	0.000
145	B	269	LEU	0	0.024	0.028	28.540	0.005	0.005	0.000	0.000	0.000	0.000
146	B	270	PRO	0	-0.006	-0.011	30.023	0.006	0.006	0.000	0.000	0.000	0.000
147	B	271	LEU	0	-0.057	-0.026	29.569	0.005	0.005	0.000	0.000	0.000	0.000
148	B	272	MET	0	-0.079	-0.023	23.623	0.003	0.003	0.000	0.000	0.000	0.000
149	B	273	LYS	1	0.811	0.897	23.240	-0.059	-0.059	0.000	0.000	0.000	0.000
150	B	274	GLU	-1	-0.786	-0.891	24.454	0.042	0.042	0.000	0.000	0.000	0.000
151	B	275	GLY	0	-0.060	-0.012	21.474	0.014	0.014	0.000	0.000	0.000	0.000
152	B	276	GLY	0	-0.035	-0.008	19.987	0.004	0.004	0.000	0.000	0.000	0.000
153	B	277	SER	0	-0.067	-0.031	18.084	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	278	ALA	0	0.045	0.012	20.642	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	279	LEU	0	-0.040	-0.019	18.740	-0.010	-0.010	0.000	0.000	0.000	0.000
156	B	280	ALA	0	0.040	0.030	22.498	0.003	0.003	0.000	0.000	0.000	0.000
157	B	281	LEU	0	-0.003	0.000	21.847	-0.012	-0.012	0.000	0.000	0.000	0.000
158	B	282	SER	0	0.024	0.017	24.352	0.007	0.007	0.000	0.000	0.000	0.000
159	B	283	TYR	0	0.006	-0.013	25.574	-0.011	-0.011	0.000	0.000	0.000	0.000
160	B	284	ILE	0	-0.034	-0.012	27.462	0.009	0.009	0.000	0.000	0.000	0.000
161	B	303	ALA	0	0.084	0.048	30.672	0.000	0.000	0.000	0.000	0.000	0.000
162	B	304	LEU	0	-0.017	-0.029	29.626	0.003	0.003	0.000	0.000	0.000	0.000
163	B	305	GLU	-1	-0.807	-0.873	26.992	-0.088	-0.088	0.000	0.000	0.000	0.000
164	B	306	SER	0	-0.013	-0.019	28.509	0.000	0.000	0.000	0.000	0.000	0.000
165	B	307	ASP	-1	-0.893	-0.909	31.010	-0.038	-0.038	0.000	0.000	0.000	0.000
166	B	308	CYS	0	-0.020	0.002	24.386	0.005	0.005	0.000	0.000	0.000	0.000
167	B	309	ARG	1	0.923	0.937	26.457	0.061	0.061	0.000	0.000	0.000	0.000
168	B	310	THR	0	-0.025	-0.010	28.120	0.006	0.006	0.000	0.000	0.000	0.000
169	B	311	LEU	0	0.045	0.018	28.728	0.005	0.005	0.000	0.000	0.000	0.000
170	B	312	ALA	0	-0.022	-0.004	25.136	0.005	0.005	0.000	0.000	0.000	0.000
171	B	313	PHE	0	-0.033	-0.013	26.739	0.008	0.008	0.000	0.000	0.000	0.000
172	B	314	GLU	-1	-0.921	-0.969	29.313	-0.009	-0.009	0.000	0.000	0.000	0.000
173	B	315	ALA	0	0.024	0.004	27.237	0.006	0.006	0.000	0.000	0.000	0.000
174	B	316	GLY	0	0.023	0.026	26.225	0.007	0.007	0.000	0.000	0.000	0.000
175	B	317	ARG	1	0.816	0.893	27.088	-0.006	-0.006	0.000	0.000	0.000	0.000
176	B	318	ALA	0	-0.015	0.006	30.558	0.004	0.004	0.000	0.000	0.000	0.000
177	B	319	ARG	1	0.805	0.898	27.906	-0.032	-0.032	0.000	0.000	0.000	0.000
178	B	320	ALA	0	-0.009	-0.010	24.153	0.007	0.007	0.000	0.000	0.000	0.000
179	B	321	VAL	0	-0.051	-0.009	23.340	0.002	0.002	0.000	0.000	0.000	0.000
180	B	322	ARG	1	0.820	0.910	15.916	0.042	0.042	0.000	0.000	0.000	0.000
181	B	323	VAL	0	0.005	0.001	22.133	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	324	ASN	0	-0.017	-0.019	19.319	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	325	CYS	0	-0.043	-0.029	21.790	0.007	0.007	0.000	0.000	0.000	0.000
184	B	326	ILE	0	-0.011	0.008	17.618	-0.017	-0.017	0.000	0.000	0.000	0.000
185	B	327	SER	0	0.001	-0.003	21.666	0.017	0.017	0.000	0.000	0.000	0.000
186	B	328	ALA	0	-0.006	0.005	22.174	-0.010	-0.010	0.000	0.000	0.000	0.000
187	B	329	GLY	0	0.062	0.021	23.783	0.013	0.013	0.000	0.000	0.000	0.000
188	B	330	PRO	0	-0.034	-0.017	25.745	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	331	LEU	0	-0.006	0.018	23.477	-0.006	-0.006	0.000	0.000	0.000	0.000
190	B	363	LYS	1	0.782	0.867	16.829	0.258	0.258	0.000	0.000	0.000	0.000
191	B	364	GLU	-1	-0.856	-0.922	19.978	-0.202	-0.202	0.000	0.000	0.000	0.000
192	B	365	LEU	0	0.015	0.016	20.139	-0.019	-0.019	0.000	0.000	0.000	0.000
193	B	366	GLU	-1	-0.802	-0.883	19.141	-0.167	-0.167	0.000	0.000	0.000	0.000
194	B	367	SER	0	-0.061	-0.052	19.809	-0.011	-0.011	0.000	0.000	0.000	0.000
195	B	368	ASP	-1	-0.806	-0.912	15.203	-0.330	-0.330	0.000	0.000	0.000	0.000
196	B	369	ASP	-1	-0.805	-0.863	15.077	-0.331	-0.331	0.000	0.000	0.000	0.000
197	B	370	VAL	0	0.032	0.011	15.232	-0.027	-0.027	0.000	0.000	0.000	0.000
198	B	371	GLY	0	0.002	0.004	16.490	0.001	0.001	0.000	0.000	0.000	0.000
199	B	372	ARG	1	0.788	0.855	10.495	0.404	0.404	0.000	0.000	0.000	0.000
200	B	373	ALA	0	-0.003	0.009	12.271	-0.032	-0.032	0.000	0.000	0.000	0.000
201	B	374	ALA	0	0.028	-0.001	14.072	0.012	0.012	0.000	0.000	0.000	0.000
202	B	375	LEU	0	0.003	0.005	11.186	0.025	0.025	0.000	0.000	0.000	0.000
203	B	376	PHE	0	0.012	0.003	9.249	0.030	0.030	0.000	0.000	0.000	0.000
204	B	377	LEU	0	0.035	0.025	11.648	0.060	0.060	0.000	0.000	0.000	0.000
205	B	378	LEU	0	-0.013	-0.002	15.060	0.048	0.048	0.000	0.000	0.000	0.000
206	B	379	SER	0	-0.050	-0.028	10.794	0.045	0.045	0.000	0.000	0.000	0.000
207	B	380	PRO	0	0.013	-0.021	11.326	-0.011	-0.011	0.000	0.000	0.000	0.000
208	B	381	LEU	0	-0.015	0.003	6.622	0.020	0.020	0.000	0.000	0.000	0.000
209	B	382	ALA	0	-0.008	0.017	10.101	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	383	ARG	1	0.952	0.970	12.623	-0.226	-0.226	0.000	0.000	0.000	0.000
211	B	384	ALA	0	-0.027	-0.010	14.761	0.013	0.013	0.000	0.000	0.000	0.000
212	B	385	VAL	0	-0.021	-0.003	15.006	-0.011	-0.011	0.000	0.000	0.000	0.000
213	B	386	THR	0	0.053	0.027	17.807	0.004	0.004	0.000	0.000	0.000	0.000
214	B	387	GLY	0	0.014	0.003	21.332	0.001	0.001	0.000	0.000	0.000	0.000
215	B	388	ALA	0	-0.024	-0.008	19.632	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	389	THR	0	0.026	-0.004	21.643	0.004	0.004	0.000	0.000	0.000	0.000
217	B	390	LEU	0	-0.026	-0.008	15.455	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	391	TYR	0	-0.009	-0.046	19.967	0.002	0.002	0.000	0.000	0.000	0.000
219	B	392	VAL	0	-0.047	-0.033	17.896	-0.021	-0.021	0.000	0.000	0.000	0.000
220	B	393	ASP	-1	-0.761	-0.903	20.337	-0.138	-0.138	0.000	0.000	0.000	0.000
221	B	394	ASN	0	-0.092	-0.058	20.698	0.002	0.002	0.000	0.000	0.000	0.000
222	B	395	GLY	0	0.005	0.016	21.910	0.000	0.000	0.000	0.000	0.000	0.000
223	B	396	LEU	0	-0.041	0.000	23.709	0.010	0.010	0.000	0.000	0.000	0.000
224	B	397	HIS	0	-0.001	-0.012	25.832	0.016	0.016	0.000	0.000	0.000	0.000
225	B	398	ALA	0	-0.058	-0.032	25.135	-0.008	-0.008	0.000	0.000	0.000	0.000
226	B	399	MET	0	-0.048	-0.004	23.230	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:93:PRO)