FMO DATABASE

FMODB ID: QY37Y

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2547118.365491
FMO2-HF: Nuclear repulsion	2463567.190781
FMO2-HF: Total energy	-83551.17471
FMO2-MP2: Total energy	-83797.724596

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.
-2.423	0.656	0.705	-1.428	-2.356	0.002

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 : 0.024 / q_NPA : -0.007

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	-0.032	0.001	2.305	-2.208	0.779	0.706	-1.407	-2.286	0.002
4	B	96	VAL	0	0.026	-0.007	4.431	0.090	0.182	-0.001	-0.021	-0.070	0.000
5	B	97	ASP	-1	-0.811	-0.865	8.123	0.247	0.247	0.000	0.000	0.000	0.000
6	B	98	LEU	0	-0.025	-0.035	10.686	0.025	0.025	0.000	0.000	0.000	0.000
7	B	99	ARG	1	0.885	0.922	12.749	-0.216	-0.216	0.000	0.000	0.000	0.000
8	B	100	GLY	0	-0.050	-0.009	16.275	-0.008	-0.008	0.000	0.000	0.000	0.000
9	B	101	LYS	1	0.820	0.904	15.852	-0.026	-0.026	0.000	0.000	0.000	0.000
10	B	102	THR	0	-0.003	0.000	19.172	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	103	ALA	0	0.031	0.012	19.988	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	104	PHE	0	0.042	0.032	22.115	0.004	0.004	0.000	0.000	0.000	0.000
13	B	105	VAL	0	-0.015	-0.023	22.212	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	106	ALA	0	0.038	0.006	25.101	0.008	0.008	0.000	0.000	0.000	0.000
15	B	107	GLY	0	0.030	0.020	27.690	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	108	VAL	0	-0.053	-0.032	25.900	0.001	0.001	0.000	0.000	0.000	0.000
17	B	109	ALA	0	0.044	0.029	28.528	0.009	0.009	0.000	0.000	0.000	0.000
18	B	110	ASP	-1	-0.862	-0.944	29.148	-0.114	-0.114	0.000	0.000	0.000	0.000
19	B	111	SER	0	-0.012	-0.020	27.359	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	112	ASN	0	-0.106	-0.046	25.771	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	113	GLY	0	0.144	0.079	26.004	0.000	0.000	0.000	0.000	0.000	0.000
22	B	114	TYR	0	-0.001	-0.043	21.565	-0.013	-0.013	0.000	0.000	0.000	0.000
23	B	115	GLY	0	0.045	0.033	21.824	-0.013	-0.013	0.000	0.000	0.000	0.000
24	B	116	TRP	0	0.048	0.013	22.895	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	117	ALA	0	-0.014	-0.017	19.267	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	118	ILE	0	0.057	0.022	18.214	-0.018	-0.018	0.000	0.000	0.000	0.000
27	B	119	CYS	0	-0.052	0.000	18.541	0.003	0.003	0.000	0.000	0.000	0.000
28	B	120	LYS	1	0.939	0.984	18.845	0.202	0.202	0.000	0.000	0.000	0.000
29	B	121	LEU	0	0.010	0.011	12.872	0.002	0.002	0.000	0.000	0.000	0.000
30	B	122	LEU	0	0.003	-0.003	14.491	-0.015	-0.015	0.000	0.000	0.000	0.000
31	B	123	ARG	1	0.857	0.919	15.885	0.091	0.091	0.000	0.000	0.000	0.000
32	B	124	ALA	0	-0.033	-0.005	14.302	0.024	0.024	0.000	0.000	0.000	0.000
33	B	125	ALA	0	-0.037	-0.011	11.796	0.011	0.011	0.000	0.000	0.000	0.000
34	B	126	GLY	0	-0.008	-0.026	12.757	0.059	0.059	0.000	0.000	0.000	0.000
35	B	127	ALA	0	-0.014	0.018	15.672	0.026	0.026	0.000	0.000	0.000	0.000
36	B	128	ARG	1	0.952	0.977	17.717	0.005	0.005	0.000	0.000	0.000	0.000
37	B	129	VAL	0	-0.032	-0.026	20.193	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	130	LEU	0	-0.022	-0.007	22.777	0.006	0.006	0.000	0.000	0.000	0.000
39	B	131	VAL	0	0.027	0.002	25.685	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	132	GLY	0	0.053	0.039	27.849	0.009	0.009	0.000	0.000	0.000	0.000
41	B	133	THR	0	-0.058	-0.038	30.602	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	134	TRP	0	0.071	0.038	32.575	0.005	0.005	0.000	0.000	0.000	0.000
43	B	135	PRO	0	0.031	0.007	35.711	0.000	0.000	0.000	0.000	0.000	0.000
44	B	136	PRO	0	-0.020	0.000	38.587	0.001	0.001	0.000	0.000	0.000	0.000
45	B	137	VAL	0	0.010	0.005	33.926	0.003	0.003	0.000	0.000	0.000	0.000
46	B	138	TYR	0	0.083	0.050	34.659	0.001	0.001	0.000	0.000	0.000	0.000
47	B	139	SER	0	-0.028	-0.017	36.294	0.004	0.004	0.000	0.000	0.000	0.000
48	B	140	ILE	0	-0.071	-0.034	36.108	0.004	0.004	0.000	0.000	0.000	0.000
49	B	141	PHE	0	0.082	0.044	30.108	0.001	0.001	0.000	0.000	0.000	0.000
50	B	142	LYS	1	0.820	0.933	34.845	0.034	0.034	0.000	0.000	0.000	0.000
51	B	143	LYS	1	0.909	0.956	35.940	0.044	0.044	0.000	0.000	0.000	0.000
52	B	176	VAL	0	-0.045	-0.041	22.106	0.001	0.001	0.000	0.000	0.000	0.000
53	B	177	PHE	0	0.023	0.014	22.757	0.001	0.001	0.000	0.000	0.000	0.000
54	B	178	ASP	-1	-0.825	-0.889	23.368	-0.046	-0.046	0.000	0.000	0.000	0.000
55	B	179	LYS	1	0.829	0.920	26.518	0.035	0.035	0.000	0.000	0.000	0.000
56	B	180	ILE	0	-0.029	0.000	28.606	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	181	TYR	0	-0.052	-0.076	29.858	0.005	0.005	0.000	0.000	0.000	0.000
58	B	182	PRO	0	-0.027	0.004	33.551	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	183	LEU	0	0.004	-0.024	31.754	0.002	0.002	0.000	0.000	0.000	0.000
60	B	184	ASP	-1	-0.814	-0.908	35.244	-0.059	-0.059	0.000	0.000	0.000	0.000
61	B	185	ALA	0	-0.027	-0.024	33.443	0.003	0.003	0.000	0.000	0.000	0.000
62	B	186	VAL	0	0.008	0.022	35.561	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	187	PHE	0	-0.006	-0.006	38.584	0.003	0.003	0.000	0.000	0.000	0.000
64	B	188	ASP	-1	-0.761	-0.840	38.359	-0.046	-0.046	0.000	0.000	0.000	0.000
65	B	189	THR	0	-0.065	-0.038	40.216	0.003	0.003	0.000	0.000	0.000	0.000
66	B	190	PRO	0	0.070	0.029	43.055	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	191	GLN	0	-0.007	0.000	45.534	0.000	0.000	0.000	0.000	0.000	0.000
68	B	192	ASP	-1	-0.815	-0.880	43.912	-0.033	-0.033	0.000	0.000	0.000	0.000
69	B	193	VAL	0	-0.079	-0.043	43.938	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	194	PRO	0	0.032	0.033	46.538	0.002	0.002	0.000	0.000	0.000	0.000
71	B	195	PRO	0	0.049	-0.006	49.430	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	196	GLU	-1	-0.963	-0.982	49.652	-0.034	-0.034	0.000	0.000	0.000	0.000
73	B	197	VAL	0	-0.022	-0.013	44.554	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	198	SER	0	-0.065	-0.019	47.014	0.000	0.000	0.000	0.000	0.000	0.000
75	B	199	SER	0	-0.029	-0.008	48.364	0.000	0.000	0.000	0.000	0.000	0.000
76	B	200	ASN	0	0.070	0.023	46.847	0.000	0.000	0.000	0.000	0.000	0.000
77	B	201	LYS	1	0.994	1.001	47.108	0.031	0.031	0.000	0.000	0.000	0.000
78	B	202	ARG	1	0.798	0.871	42.834	0.037	0.037	0.000	0.000	0.000	0.000
79	B	203	TYR	0	0.101	0.042	41.166	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	204	ALA	0	-0.045	-0.006	44.335	0.002	0.002	0.000	0.000	0.000	0.000
81	B	205	GLY	0	-0.020	-0.015	45.659	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	206	VAL	0	-0.066	-0.023	40.712	0.000	0.000	0.000	0.000	0.000	0.000
83	B	207	GLY	0	-0.037	-0.021	41.245	0.000	0.000	0.000	0.000	0.000	0.000
84	B	208	GLY	0	0.039	0.015	40.690	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	209	PHE	0	-0.002	0.001	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	210	THR	0	-0.049	-0.048	38.011	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	211	ILE	0	0.030	0.001	34.450	0.000	0.000	0.000	0.000	0.000	0.000
88	B	212	SER	0	-0.031	-0.037	35.882	0.002	0.002	0.000	0.000	0.000	0.000
89	B	213	GLU	-1	-0.828	-0.894	37.805	-0.028	-0.028	0.000	0.000	0.000	0.000
90	B	214	VAL	0	-0.008	-0.003	32.940	0.001	0.001	0.000	0.000	0.000	0.000
91	B	215	ALA	0	0.026	0.018	32.930	0.001	0.001	0.000	0.000	0.000	0.000
92	B	216	GLU	-1	-0.838	-0.889	33.915	-0.012	-0.012	0.000	0.000	0.000	0.000
93	B	217	ALA	0	-0.019	-0.009	35.346	0.003	0.003	0.000	0.000	0.000	0.000
94	B	218	VAL	0	-0.011	0.001	29.056	0.002	0.002	0.000	0.000	0.000	0.000
95	B	219	ARG	1	0.841	0.892	31.487	0.017	0.017	0.000	0.000	0.000	0.000
96	B	220	ALA	0	-0.015	0.000	32.993	0.005	0.005	0.000	0.000	0.000	0.000
97	B	221	ASP	-1	-0.819	-0.873	31.590	-0.018	-0.018	0.000	0.000	0.000	0.000
98	B	222	VAL	0	-0.116	-0.077	27.183	0.003	0.003	0.000	0.000	0.000	0.000
99	B	223	GLY	0	-0.018	0.014	29.041	0.006	0.006	0.000	0.000	0.000	0.000
100	B	224	GLN	0	-0.055	-0.053	26.502	0.002	0.002	0.000	0.000	0.000	0.000
101	B	225	ILE	0	-0.046	-0.001	24.175	0.001	0.001	0.000	0.000	0.000	0.000
102	B	226	ASP	-1	-0.825	-0.907	19.542	0.016	0.016	0.000	0.000	0.000	0.000
103	B	227	ILE	0	0.002	-0.008	16.313	-0.009	-0.009	0.000	0.000	0.000	0.000
104	B	228	LEU	0	0.030	0.031	20.946	0.007	0.007	0.000	0.000	0.000	0.000
105	B	229	VAL	0	0.005	0.005	20.464	-0.015	-0.015	0.000	0.000	0.000	0.000
106	B	230	HIS	0	0.034	0.026	23.526	0.007	0.007	0.000	0.000	0.000	0.000
107	B	231	SER	0	-0.039	-0.012	25.466	-0.016	-0.016	0.000	0.000	0.000	0.000
108	B	232	LEU	0	-0.031	-0.020	27.107	0.009	0.009	0.000	0.000	0.000	0.000
109	B	233	ALA	0	0.023	0.008	29.289	-0.008	-0.008	0.000	0.000	0.000	0.000
110	B	234	ASN	0	-0.029	-0.039	31.425	0.011	0.011	0.000	0.000	0.000	0.000
111	B	235	GLY	0	0.045	0.037	33.843	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	236	PRO	0	0.025	0.011	35.741	0.000	0.000	0.000	0.000	0.000	0.000
113	B	237	GLU	-1	-0.811	-0.901	39.000	-0.055	-0.055	0.000	0.000	0.000	0.000
114	B	238	VAL	0	-0.003	-0.001	35.733	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	239	THR	0	-0.027	-0.008	35.400	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	240	LYS	1	0.773	0.888	38.266	0.055	0.055	0.000	0.000	0.000	0.000
117	B	241	PRO	0	0.044	0.013	41.985	0.001	0.001	0.000	0.000	0.000	0.000
118	B	242	LEU	0	0.058	0.015	42.652	0.002	0.002	0.000	0.000	0.000	0.000
119	B	243	LEU	0	-0.013	-0.010	45.688	0.002	0.002	0.000	0.000	0.000	0.000
120	B	244	GLN	0	-0.013	0.008	46.484	0.001	0.001	0.000	0.000	0.000	0.000
121	B	245	THR	0	0.000	0.006	44.635	0.000	0.000	0.000	0.000	0.000	0.000
122	B	246	SER	0	0.019	0.015	47.419	0.003	0.003	0.000	0.000	0.000	0.000
123	B	247	ARG	1	1.022	0.993	47.473	0.033	0.033	0.000	0.000	0.000	0.000
124	B	248	LYS	1	0.991	0.987	47.013	0.039	0.039	0.000	0.000	0.000	0.000
125	B	249	GLY	0	0.030	0.016	45.481	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	250	TYR	0	0.009	0.014	41.161	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	251	LEU	0	0.020	-0.016	42.165	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	252	ALA	0	-0.009	0.011	42.188	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	253	ALA	0	0.061	0.029	39.127	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	254	VAL	0	0.014	0.039	37.609	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	255	SER	0	0.013	0.002	37.155	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	256	SER	0	-0.007	-0.009	36.557	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	257	SER	0	-0.077	-0.041	33.647	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	258	SER	0	-0.027	-0.026	32.447	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	259	TYR	0	0.043	0.026	33.254	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	260	SER	0	0.043	-0.002	34.137	0.001	0.001	0.000	0.000	0.000	0.000
137	B	261	PHE	0	-0.038	-0.015	26.161	0.000	0.000	0.000	0.000	0.000	0.000
138	B	262	VAL	0	0.043	0.030	31.198	0.001	0.001	0.000	0.000	0.000	0.000
139	B	263	SER	0	-0.018	-0.037	33.226	0.004	0.004	0.000	0.000	0.000	0.000
140	B	264	LEU	0	-0.007	-0.003	28.831	0.003	0.003	0.000	0.000	0.000	0.000
141	B	265	LEU	0	0.007	-0.014	27.482	0.003	0.003	0.000	0.000	0.000	0.000
142	B	266	GLN	0	-0.018	-0.008	30.313	0.006	0.006	0.000	0.000	0.000	0.000
143	B	267	HIS	0	-0.018	-0.023	33.619	0.008	0.008	0.000	0.000	0.000	0.000
144	B	268	PHE	0	0.006	-0.012	28.599	0.003	0.003	0.000	0.000	0.000	0.000
145	B	269	LEU	0	0.021	0.030	27.985	0.004	0.004	0.000	0.000	0.000	0.000
146	B	270	PRO	0	-0.016	-0.015	29.550	0.006	0.006	0.000	0.000	0.000	0.000
147	B	271	LEU	0	-0.062	-0.016	29.649	0.007	0.007	0.000	0.000	0.000	0.000
148	B	272	MET	0	-0.065	-0.030	23.466	0.000	0.000	0.000	0.000	0.000	0.000
149	B	273	LYS	1	0.856	0.929	22.141	-0.012	-0.012	0.000	0.000	0.000	0.000
150	B	274	GLU	-1	-0.773	-0.870	24.174	0.003	0.003	0.000	0.000	0.000	0.000
151	B	275	GLY	0	-0.056	-0.019	20.939	0.012	0.012	0.000	0.000	0.000	0.000
152	B	276	GLY	0	-0.052	-0.019	19.633	-0.009	-0.009	0.000	0.000	0.000	0.000
153	B	277	SER	0	-0.050	-0.033	17.520	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	278	ALA	0	0.040	0.008	20.225	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	279	LEU	0	-0.046	-0.023	18.763	-0.013	-0.013	0.000	0.000	0.000	0.000
156	B	280	ALA	0	0.028	0.020	22.272	0.007	0.007	0.000	0.000	0.000	0.000
157	B	281	LEU	0	-0.017	-0.004	21.566	-0.014	-0.014	0.000	0.000	0.000	0.000
158	B	282	SER	0	0.002	0.009	24.462	0.014	0.014	0.000	0.000	0.000	0.000
159	B	283	TYR	0	0.009	-0.009	25.807	-0.011	-0.011	0.000	0.000	0.000	0.000
160	B	284	ILE	0	-0.010	0.014	27.631	0.011	0.011	0.000	0.000	0.000	0.000
161	B	303	ALA	0	0.060	0.036	30.798	0.001	0.001	0.000	0.000	0.000	0.000
162	B	304	LEU	0	-0.021	-0.034	29.638	0.005	0.005	0.000	0.000	0.000	0.000
163	B	305	GLU	-1	-0.825	-0.883	26.834	-0.126	-0.126	0.000	0.000	0.000	0.000
164	B	306	SER	0	-0.013	-0.018	28.046	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	307	ASP	-1	-0.873	-0.909	30.791	-0.067	-0.067	0.000	0.000	0.000	0.000
166	B	308	CYS	0	-0.028	0.005	24.413	0.003	0.003	0.000	0.000	0.000	0.000
167	B	309	ARG	1	0.963	0.952	26.146	0.087	0.087	0.000	0.000	0.000	0.000
168	B	310	THR	0	-0.044	-0.025	27.876	0.007	0.007	0.000	0.000	0.000	0.000
169	B	311	LEU	0	0.037	0.014	28.812	0.005	0.005	0.000	0.000	0.000	0.000
170	B	312	ALA	0	-0.014	0.004	25.014	0.003	0.003	0.000	0.000	0.000	0.000
171	B	313	PHE	0	-0.032	-0.015	26.722	0.009	0.009	0.000	0.000	0.000	0.000
172	B	314	GLU	-1	-0.941	-0.978	29.131	-0.035	-0.035	0.000	0.000	0.000	0.000
173	B	315	ALA	0	0.025	0.010	27.162	0.007	0.007	0.000	0.000	0.000	0.000
174	B	316	GLY	0	0.015	0.015	26.183	0.005	0.005	0.000	0.000	0.000	0.000
175	B	317	ARG	1	0.840	0.909	27.094	0.021	0.021	0.000	0.000	0.000	0.000
176	B	318	ALA	0	-0.017	0.005	30.251	0.006	0.006	0.000	0.000	0.000	0.000
177	B	319	ARG	1	0.842	0.921	27.557	0.003	0.003	0.000	0.000	0.000	0.000
178	B	320	ALA	0	0.013	0.008	24.195	0.004	0.004	0.000	0.000	0.000	0.000
179	B	321	VAL	0	-0.052	-0.019	23.113	0.001	0.001	0.000	0.000	0.000	0.000
180	B	322	ARG	1	0.788	0.901	15.537	0.161	0.161	0.000	0.000	0.000	0.000
181	B	323	VAL	0	0.023	0.015	21.920	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	324	ASN	0	-0.027	-0.021	19.073	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	325	CYS	0	-0.017	-0.010	21.823	0.007	0.007	0.000	0.000	0.000	0.000
184	B	326	ILE	0	-0.008	0.011	17.541	-0.019	-0.019	0.000	0.000	0.000	0.000
185	B	327	SER	0	-0.015	-0.009	21.635	0.019	0.019	0.000	0.000	0.000	0.000
186	B	328	ALA	0	-0.003	-0.001	22.402	-0.010	-0.010	0.000	0.000	0.000	0.000
187	B	329	GLY	0	0.093	0.051	23.821	0.017	0.017	0.000	0.000	0.000	0.000
188	B	330	PRO	0	-0.034	-0.026	25.597	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	331	LEU	0	-0.018	0.018	23.422	-0.008	-0.008	0.000	0.000	0.000	0.000
190	B	363	LYS	1	0.787	0.867	17.208	0.309	0.309	0.000	0.000	0.000	0.000
191	B	364	GLU	-1	-0.884	-0.938	20.585	-0.238	-0.238	0.000	0.000	0.000	0.000
192	B	365	LEU	0	0.012	0.017	20.458	-0.023	-0.023	0.000	0.000	0.000	0.000
193	B	366	GLU	-1	-0.787	-0.886	19.134	-0.225	-0.225	0.000	0.000	0.000	0.000
194	B	367	SER	0	-0.045	-0.041	19.865	-0.019	-0.019	0.000	0.000	0.000	0.000
195	B	368	ASP	-1	-0.842	-0.921	14.960	-0.434	-0.434	0.000	0.000	0.000	0.000
196	B	369	ASP	-1	-0.817	-0.889	15.502	-0.406	-0.406	0.000	0.000	0.000	0.000
197	B	370	VAL	0	0.028	0.014	15.818	-0.034	-0.034	0.000	0.000	0.000	0.000
198	B	371	GLY	0	0.003	-0.013	16.972	-0.014	-0.014	0.000	0.000	0.000	0.000
199	B	372	ARG	1	0.832	0.899	10.652	0.499	0.499	0.000	0.000	0.000	0.000
200	B	373	ALA	0	-0.010	0.009	12.340	-0.088	-0.088	0.000	0.000	0.000	0.000
201	B	374	ALA	0	-0.018	-0.020	14.148	0.008	0.008	0.000	0.000	0.000	0.000
202	B	375	LEU	0	-0.006	-0.006	11.071	0.019	0.019	0.000	0.000	0.000	0.000
203	B	376	PHE	0	0.003	0.003	9.129	0.010	0.010	0.000	0.000	0.000	0.000
204	B	377	LEU	0	0.035	0.013	11.753	0.048	0.048	0.000	0.000	0.000	0.000
205	B	378	LEU	0	0.012	0.010	14.928	0.058	0.058	0.000	0.000	0.000	0.000
206	B	379	SER	0	-0.031	0.000	10.700	0.026	0.026	0.000	0.000	0.000	0.000
207	B	380	PRO	0	-0.002	-0.028	10.828	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	381	LEU	0	-0.015	0.001	6.181	0.061	0.061	0.000	0.000	0.000	0.000
209	B	382	ALA	0	0.008	0.022	9.851	0.013	0.013	0.000	0.000	0.000	0.000
210	B	383	ARG	1	0.966	0.984	12.650	-0.113	-0.113	0.000	0.000	0.000	0.000
211	B	384	ALA	0	-0.040	-0.020	14.449	0.026	0.026	0.000	0.000	0.000	0.000
212	B	385	VAL	0	-0.029	-0.014	14.699	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	386	THR	0	0.033	0.015	17.466	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	387	GLY	0	0.033	0.012	21.005	0.009	0.009	0.000	0.000	0.000	0.000
215	B	388	ALA	0	-0.050	-0.018	19.313	0.003	0.003	0.000	0.000	0.000	0.000
216	B	389	THR	0	0.039	0.009	21.285	0.001	0.001	0.000	0.000	0.000	0.000
217	B	390	LEU	0	-0.030	-0.016	15.609	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	391	TYR	0	0.006	-0.042	20.108	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	392	VAL	0	-0.049	-0.017	17.652	-0.018	-0.018	0.000	0.000	0.000	0.000
220	B	393	ASP	-1	-0.793	-0.932	20.202	-0.177	-0.177	0.000	0.000	0.000	0.000
221	B	394	ASN	0	-0.059	-0.041	21.232	0.007	0.007	0.000	0.000	0.000	0.000
222	B	395	GLY	0	0.009	0.015	22.234	0.007	0.007	0.000	0.000	0.000	0.000
223	B	396	LEU	0	-0.046	0.003	23.756	0.014	0.014	0.000	0.000	0.000	0.000
224	B	397	HIS	0	-0.010	-0.016	25.868	0.021	0.021	0.000	0.000	0.000	0.000
225	B	398	ALA	0	-0.065	-0.030	25.130	-0.008	-0.008	0.000	0.000	0.000	0.000
226	B	399	MET	0	-0.024	0.004	23.149	-0.001	-0.001	0.000	0.000	0.000	0.000

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