FMO DATABASE

FMODB ID: R9JN8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2546971.019661
FMO2-HF: Nuclear repulsion	2463421.120277
FMO2-HF: Total energy	-83549.899384
FMO2-MP2: Total energy	-83796.593874

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.
-1.298	1.197	1.757	-1.642	-2.612	0.003

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 : 0.038 / q_NPA : 0.004

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	-0.046	-0.006	1.976	-1.420	0.958	1.758	-1.611	-2.526	0.003
4	B	96	VAL	0	0.036	0.001	4.341	0.211	0.328	-0.001	-0.031	-0.086	0.000
5	B	97	ASP	-1	-0.805	-0.855	8.068	0.093	0.093	0.000	0.000	0.000	0.000
6	B	98	LEU	0	-0.038	-0.039	10.582	0.036	0.036	0.000	0.000	0.000	0.000
7	B	99	ARG	1	0.871	0.901	12.539	-0.052	-0.052	0.000	0.000	0.000	0.000
8	B	100	GLY	0	-0.052	-0.011	16.185	0.004	0.004	0.000	0.000	0.000	0.000
9	B	101	LYS	1	0.888	0.949	15.279	0.095	0.095	0.000	0.000	0.000	0.000
10	B	102	THR	0	-0.012	-0.004	19.042	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	103	ALA	0	0.031	0.007	19.935	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	104	PHE	0	0.042	0.039	22.065	0.008	0.008	0.000	0.000	0.000	0.000
13	B	105	VAL	0	-0.015	-0.023	22.127	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	106	ALA	0	0.034	0.004	25.121	0.010	0.010	0.000	0.000	0.000	0.000
15	B	107	GLY	0	0.034	0.022	27.555	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	108	VAL	0	-0.060	-0.037	25.630	0.003	0.003	0.000	0.000	0.000	0.000
17	B	109	ALA	0	0.043	0.026	28.151	0.009	0.009	0.000	0.000	0.000	0.000
18	B	110	ASP	-1	-0.866	-0.944	28.308	-0.133	-0.133	0.000	0.000	0.000	0.000
19	B	111	SER	0	-0.003	-0.019	27.039	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	112	ASN	0	-0.122	-0.057	25.473	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	113	GLY	0	0.139	0.085	25.651	0.000	0.000	0.000	0.000	0.000	0.000
22	B	114	TYR	0	-0.041	-0.093	21.248	-0.014	-0.014	0.000	0.000	0.000	0.000
23	B	115	GLY	0	0.042	0.030	21.442	-0.017	-0.017	0.000	0.000	0.000	0.000
24	B	116	TRP	0	0.041	0.006	22.523	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	117	ALA	0	-0.015	-0.012	19.072	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	118	ILE	0	0.056	0.019	17.836	-0.022	-0.022	0.000	0.000	0.000	0.000
27	B	119	CYS	0	-0.038	0.014	18.387	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	120	LYS	1	0.932	0.974	18.488	0.217	0.217	0.000	0.000	0.000	0.000
29	B	121	LEU	0	0.008	0.011	12.793	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	122	LEU	0	0.012	0.000	14.512	-0.030	-0.030	0.000	0.000	0.000	0.000
31	B	123	ARG	1	0.896	0.945	15.923	0.131	0.131	0.000	0.000	0.000	0.000
32	B	124	ALA	0	-0.037	-0.009	14.051	0.021	0.021	0.000	0.000	0.000	0.000
33	B	125	ALA	0	-0.035	-0.012	11.758	0.005	0.005	0.000	0.000	0.000	0.000
34	B	126	GLY	0	-0.004	-0.022	12.805	0.038	0.038	0.000	0.000	0.000	0.000
35	B	127	ALA	0	-0.017	0.008	15.674	0.031	0.031	0.000	0.000	0.000	0.000
36	B	128	ARG	1	0.930	0.980	17.686	0.058	0.058	0.000	0.000	0.000	0.000
37	B	129	VAL	0	-0.027	-0.029	20.236	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	130	LEU	0	-0.016	-0.008	22.788	0.011	0.011	0.000	0.000	0.000	0.000
39	B	131	VAL	0	0.027	-0.003	25.800	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	132	GLY	0	0.043	0.030	27.887	0.011	0.011	0.000	0.000	0.000	0.000
41	B	133	THR	0	-0.034	-0.018	30.538	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	134	TRP	0	0.095	0.046	32.472	0.006	0.006	0.000	0.000	0.000	0.000
43	B	135	PRO	0	0.040	0.012	35.481	0.001	0.001	0.000	0.000	0.000	0.000
44	B	136	PRO	0	-0.039	-0.010	38.476	0.002	0.002	0.000	0.000	0.000	0.000
45	B	137	VAL	0	0.007	0.008	33.217	0.003	0.003	0.000	0.000	0.000	0.000
46	B	138	TYR	0	0.035	0.030	34.807	0.001	0.001	0.000	0.000	0.000	0.000
47	B	139	SER	0	-0.030	-0.024	36.148	0.004	0.004	0.000	0.000	0.000	0.000
48	B	140	ILE	0	-0.065	-0.038	35.831	0.004	0.004	0.000	0.000	0.000	0.000
49	B	141	PHE	0	0.069	0.038	30.117	0.000	0.000	0.000	0.000	0.000	0.000
50	B	142	LYS	1	0.854	0.953	34.642	0.050	0.050	0.000	0.000	0.000	0.000
51	B	143	LYS	1	0.917	0.968	35.685	0.058	0.058	0.000	0.000	0.000	0.000
52	B	176	VAL	0	-0.011	-0.024	22.070	0.001	0.001	0.000	0.000	0.000	0.000
53	B	177	PHE	0	0.035	0.028	22.839	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	178	ASP	-1	-0.866	-0.919	23.425	-0.095	-0.095	0.000	0.000	0.000	0.000
55	B	179	LYS	1	0.841	0.937	26.551	0.068	0.068	0.000	0.000	0.000	0.000
56	B	180	ILE	0	-0.020	0.007	28.636	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	181	TYR	0	-0.048	-0.054	30.004	0.006	0.006	0.000	0.000	0.000	0.000
58	B	182	PRO	0	-0.033	-0.005	33.591	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	183	LEU	0	0.023	-0.016	31.854	0.001	0.001	0.000	0.000	0.000	0.000
60	B	184	ASP	-1	-0.811	-0.884	35.205	-0.076	-0.076	0.000	0.000	0.000	0.000
61	B	185	ALA	0	-0.032	-0.029	33.451	0.003	0.003	0.000	0.000	0.000	0.000
62	B	186	VAL	0	0.008	0.016	35.573	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	187	PHE	0	-0.012	-0.007	38.540	0.004	0.004	0.000	0.000	0.000	0.000
64	B	188	ASP	-1	-0.772	-0.870	38.627	-0.067	-0.067	0.000	0.000	0.000	0.000
65	B	189	THR	0	-0.055	-0.031	40.176	0.002	0.002	0.000	0.000	0.000	0.000
66	B	190	PRO	0	0.032	0.008	43.008	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	191	GLN	0	0.021	0.009	45.504	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	192	ASP	-1	-0.804	-0.887	43.468	-0.049	-0.049	0.000	0.000	0.000	0.000
69	B	193	VAL	0	-0.095	-0.052	43.957	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	194	PRO	0	0.019	0.028	46.545	0.003	0.003	0.000	0.000	0.000	0.000
71	B	195	PRO	0	0.055	0.006	49.406	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	196	GLU	-1	-0.950	-0.983	49.346	-0.045	-0.045	0.000	0.000	0.000	0.000
73	B	197	VAL	0	-0.014	-0.001	44.437	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	198	SER	0	-0.074	-0.032	46.929	0.000	0.000	0.000	0.000	0.000	0.000
75	B	199	SER	0	-0.028	-0.008	48.373	0.000	0.000	0.000	0.000	0.000	0.000
76	B	200	ASN	0	0.078	0.033	45.965	0.001	0.001	0.000	0.000	0.000	0.000
77	B	201	LYS	1	0.978	0.982	46.875	0.040	0.040	0.000	0.000	0.000	0.000
78	B	202	ARG	1	0.800	0.876	42.519	0.049	0.049	0.000	0.000	0.000	0.000
79	B	203	TYR	0	0.095	0.017	40.699	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	204	ALA	0	-0.047	-0.007	44.256	0.001	0.001	0.000	0.000	0.000	0.000
81	B	205	GLY	0	-0.023	-0.017	45.696	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	206	VAL	0	-0.061	-0.017	40.815	0.000	0.000	0.000	0.000	0.000	0.000
83	B	207	GLY	0	-0.032	-0.022	41.271	0.000	0.000	0.000	0.000	0.000	0.000
84	B	208	GLY	0	0.042	0.020	40.696	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	209	PHE	0	0.001	0.005	38.491	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	210	THR	0	-0.037	-0.025	38.014	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	211	ILE	0	0.027	-0.007	34.226	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	212	SER	0	-0.040	-0.029	35.825	0.000	0.000	0.000	0.000	0.000	0.000
89	B	213	GLU	-1	-0.834	-0.913	37.729	-0.045	-0.045	0.000	0.000	0.000	0.000
90	B	214	VAL	0	-0.028	0.002	32.757	0.001	0.001	0.000	0.000	0.000	0.000
91	B	215	ALA	0	0.024	0.011	32.858	0.000	0.000	0.000	0.000	0.000	0.000
92	B	216	GLU	-1	-0.926	-0.962	33.822	-0.037	-0.037	0.000	0.000	0.000	0.000
93	B	217	ALA	0	-0.009	-0.008	35.222	0.003	0.003	0.000	0.000	0.000	0.000
94	B	218	VAL	0	-0.034	-0.003	28.923	0.001	0.001	0.000	0.000	0.000	0.000
95	B	219	ARG	1	0.943	0.970	31.392	0.042	0.042	0.000	0.000	0.000	0.000
96	B	220	ALA	0	-0.025	-0.001	32.877	0.004	0.004	0.000	0.000	0.000	0.000
97	B	221	ASP	-1	-0.836	-0.919	31.774	-0.045	-0.045	0.000	0.000	0.000	0.000
98	B	222	VAL	0	-0.114	-0.069	27.305	0.002	0.002	0.000	0.000	0.000	0.000
99	B	223	GLY	0	-0.020	0.010	28.904	0.003	0.003	0.000	0.000	0.000	0.000
100	B	224	GLN	0	-0.057	-0.057	26.283	0.002	0.002	0.000	0.000	0.000	0.000
101	B	225	ILE	0	-0.066	-0.003	24.010	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	226	ASP	-1	-0.853	-0.944	19.449	-0.068	-0.068	0.000	0.000	0.000	0.000
103	B	227	ILE	0	-0.007	-0.012	16.407	-0.015	-0.015	0.000	0.000	0.000	0.000
104	B	228	LEU	0	0.031	0.028	20.851	0.011	0.011	0.000	0.000	0.000	0.000
105	B	229	VAL	0	0.000	0.007	20.508	-0.017	-0.017	0.000	0.000	0.000	0.000
106	B	230	HIS	0	0.034	0.031	23.521	0.009	0.009	0.000	0.000	0.000	0.000
107	B	231	SER	0	-0.026	-0.017	24.732	-0.016	-0.016	0.000	0.000	0.000	0.000
108	B	232	LEU	0	-0.029	-0.018	26.787	0.011	0.011	0.000	0.000	0.000	0.000
109	B	233	ALA	0	0.028	0.006	29.203	-0.008	-0.008	0.000	0.000	0.000	0.000
110	B	234	ASN	0	-0.038	-0.031	31.241	0.014	0.014	0.000	0.000	0.000	0.000
111	B	235	GLY	0	0.041	0.032	33.916	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	236	PRO	0	0.010	0.011	35.743	0.000	0.000	0.000	0.000	0.000	0.000
113	B	237	GLU	-1	-0.889	-0.954	39.073	-0.066	-0.066	0.000	0.000	0.000	0.000
114	B	238	VAL	0	0.008	0.005	35.791	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	239	THR	0	-0.042	-0.017	35.637	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	240	LYS	1	0.871	0.948	38.313	0.065	0.065	0.000	0.000	0.000	0.000
117	B	241	PRO	0	0.029	0.013	42.034	0.001	0.001	0.000	0.000	0.000	0.000
118	B	242	LEU	0	0.077	0.019	43.101	0.002	0.002	0.000	0.000	0.000	0.000
119	B	243	LEU	0	-0.012	-0.009	45.720	0.002	0.002	0.000	0.000	0.000	0.000
120	B	244	GLN	0	-0.005	0.009	46.282	0.002	0.002	0.000	0.000	0.000	0.000
121	B	245	THR	0	-0.004	0.006	44.718	0.000	0.000	0.000	0.000	0.000	0.000
122	B	246	SER	0	0.010	0.006	47.452	0.003	0.003	0.000	0.000	0.000	0.000
123	B	247	ARG	1	1.026	0.997	47.527	0.042	0.042	0.000	0.000	0.000	0.000
124	B	248	LYS	1	0.999	0.985	47.067	0.050	0.050	0.000	0.000	0.000	0.000
125	B	249	GLY	0	-0.001	0.002	45.548	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	250	TYR	0	0.031	0.027	41.894	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	251	LEU	0	0.006	-0.022	42.218	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	252	ALA	0	-0.016	0.008	42.248	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	253	ALA	0	0.073	0.035	39.134	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	254	VAL	0	0.010	0.031	37.671	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	255	SER	0	-0.029	-0.019	37.211	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	256	SER	0	0.039	0.009	36.507	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	257	SER	0	-0.093	-0.046	33.710	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	258	SER	0	-0.033	-0.025	32.505	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	259	TYR	0	0.061	0.033	33.307	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	260	SER	0	0.059	0.012	34.088	0.000	0.000	0.000	0.000	0.000	0.000
137	B	261	PHE	0	-0.043	-0.019	25.952	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	262	VAL	0	0.046	0.030	31.144	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	263	SER	0	-0.022	-0.011	33.162	0.003	0.003	0.000	0.000	0.000	0.000
140	B	264	LEU	0	0.005	0.002	28.818	0.002	0.002	0.000	0.000	0.000	0.000
141	B	265	LEU	0	0.020	-0.008	27.318	0.001	0.001	0.000	0.000	0.000	0.000
142	B	266	GLN	0	-0.020	-0.012	30.223	0.005	0.005	0.000	0.000	0.000	0.000
143	B	267	HIS	0	-0.024	-0.027	33.507	0.009	0.009	0.000	0.000	0.000	0.000
144	B	268	PHE	0	0.018	-0.012	28.570	0.003	0.003	0.000	0.000	0.000	0.000
145	B	269	LEU	0	0.022	0.028	27.657	0.001	0.001	0.000	0.000	0.000	0.000
146	B	270	PRO	0	-0.039	-0.023	29.382	0.004	0.004	0.000	0.000	0.000	0.000
147	B	271	LEU	0	-0.069	-0.008	29.304	0.006	0.006	0.000	0.000	0.000	0.000
148	B	272	MET	0	-0.062	-0.025	23.509	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	273	LYS	1	0.888	0.954	22.181	0.050	0.050	0.000	0.000	0.000	0.000
150	B	274	GLU	-1	-0.808	-0.907	23.966	-0.040	-0.040	0.000	0.000	0.000	0.000
151	B	275	GLY	0	-0.050	-0.017	20.691	0.007	0.007	0.000	0.000	0.000	0.000
152	B	276	GLY	0	-0.051	-0.017	19.419	-0.019	-0.019	0.000	0.000	0.000	0.000
153	B	277	SER	0	-0.062	-0.035	17.271	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	278	ALA	0	0.045	0.010	20.088	0.000	0.000	0.000	0.000	0.000	0.000
155	B	279	LEU	0	-0.043	-0.018	18.731	-0.014	-0.014	0.000	0.000	0.000	0.000
156	B	280	ALA	0	0.022	0.018	22.241	0.009	0.009	0.000	0.000	0.000	0.000
157	B	281	LEU	0	-0.029	-0.003	21.539	-0.014	-0.014	0.000	0.000	0.000	0.000
158	B	282	SER	0	0.006	0.009	24.503	0.017	0.017	0.000	0.000	0.000	0.000
159	B	283	TYR	0	0.015	-0.004	25.818	-0.011	-0.011	0.000	0.000	0.000	0.000
160	B	284	ILE	0	-0.015	0.014	27.689	0.013	0.013	0.000	0.000	0.000	0.000
161	B	303	ALA	0	0.013	0.006	30.890	0.000	0.000	0.000	0.000	0.000	0.000
162	B	304	LEU	0	0.027	-0.007	29.670	0.005	0.005	0.000	0.000	0.000	0.000
163	B	305	GLU	-1	-0.845	-0.921	26.436	-0.149	-0.149	0.000	0.000	0.000	0.000
164	B	306	SER	0	-0.055	-0.043	28.039	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	307	ASP	-1	-0.852	-0.916	30.783	-0.089	-0.089	0.000	0.000	0.000	0.000
166	B	308	CYS	0	-0.049	-0.004	24.429	0.000	0.000	0.000	0.000	0.000	0.000
167	B	309	ARG	1	0.967	0.962	26.221	0.107	0.107	0.000	0.000	0.000	0.000
168	B	310	THR	0	-0.036	-0.004	27.865	0.007	0.007	0.000	0.000	0.000	0.000
169	B	311	LEU	0	0.036	0.010	28.875	0.004	0.004	0.000	0.000	0.000	0.000
170	B	312	ALA	0	-0.018	0.003	25.062	0.001	0.001	0.000	0.000	0.000	0.000
171	B	313	PHE	0	-0.041	-0.018	26.722	0.007	0.007	0.000	0.000	0.000	0.000
172	B	314	GLU	-1	-0.940	-0.980	29.109	-0.060	-0.060	0.000	0.000	0.000	0.000
173	B	315	ALA	0	0.027	0.011	27.012	0.007	0.007	0.000	0.000	0.000	0.000
174	B	316	GLY	0	0.015	0.015	26.152	0.002	0.002	0.000	0.000	0.000	0.000
175	B	317	ARG	1	0.854	0.914	27.077	0.051	0.051	0.000	0.000	0.000	0.000
176	B	318	ALA	0	-0.019	0.006	30.171	0.006	0.006	0.000	0.000	0.000	0.000
177	B	319	ARG	1	0.858	0.946	27.224	0.046	0.046	0.000	0.000	0.000	0.000
178	B	320	ALA	0	0.022	0.014	24.088	0.000	0.000	0.000	0.000	0.000	0.000
179	B	321	VAL	0	-0.047	-0.018	22.923	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	322	ARG	1	0.781	0.893	15.600	0.265	0.265	0.000	0.000	0.000	0.000
181	B	323	VAL	0	0.032	0.017	21.800	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	324	ASN	0	-0.025	-0.016	18.855	0.008	0.008	0.000	0.000	0.000	0.000
183	B	325	CYS	0	-0.015	-0.013	21.848	0.008	0.008	0.000	0.000	0.000	0.000
184	B	326	ILE	0	-0.009	0.011	17.705	-0.021	-0.021	0.000	0.000	0.000	0.000
185	B	327	SER	0	0.004	-0.001	21.685	0.021	0.021	0.000	0.000	0.000	0.000
186	B	328	ALA	0	-0.006	-0.006	22.528	-0.010	-0.010	0.000	0.000	0.000	0.000
187	B	329	GLY	0	0.098	0.053	23.887	0.018	0.018	0.000	0.000	0.000	0.000
188	B	330	PRO	0	-0.021	0.003	25.597	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	331	LEU	0	-0.014	0.031	22.886	-0.008	-0.008	0.000	0.000	0.000	0.000
190	B	363	LYS	1	0.750	0.862	17.320	0.308	0.308	0.000	0.000	0.000	0.000
191	B	364	GLU	-1	-0.845	-0.915	20.670	-0.228	-0.228	0.000	0.000	0.000	0.000
192	B	365	LEU	0	0.001	0.008	20.468	-0.026	-0.026	0.000	0.000	0.000	0.000
193	B	366	GLU	-1	-0.885	-0.952	18.535	-0.261	-0.261	0.000	0.000	0.000	0.000
194	B	367	SER	0	-0.004	-0.043	19.532	-0.017	-0.017	0.000	0.000	0.000	0.000
195	B	368	ASP	-1	-0.817	-0.902	14.427	-0.469	-0.469	0.000	0.000	0.000	0.000
196	B	369	ASP	-1	-0.810	-0.888	15.155	-0.425	-0.425	0.000	0.000	0.000	0.000
197	B	370	VAL	0	0.011	0.006	15.717	-0.039	-0.039	0.000	0.000	0.000	0.000
198	B	371	GLY	0	-0.001	-0.019	16.767	-0.020	-0.020	0.000	0.000	0.000	0.000
199	B	372	ARG	1	0.862	0.919	10.176	0.515	0.515	0.000	0.000	0.000	0.000
200	B	373	ALA	0	-0.002	0.017	12.176	-0.103	-0.103	0.000	0.000	0.000	0.000
201	B	374	ALA	0	-0.027	-0.024	14.224	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	375	LEU	0	-0.012	-0.010	10.896	0.011	0.011	0.000	0.000	0.000	0.000
203	B	376	PHE	0	-0.005	-0.001	8.779	-0.007	-0.007	0.000	0.000	0.000	0.000
204	B	377	LEU	0	0.028	0.003	11.823	0.031	0.031	0.000	0.000	0.000	0.000
205	B	378	LEU	0	0.017	0.006	14.971	0.055	0.055	0.000	0.000	0.000	0.000
206	B	379	SER	0	-0.021	0.014	10.476	0.009	0.009	0.000	0.000	0.000	0.000
207	B	380	PRO	0	-0.020	-0.039	10.732	0.012	0.012	0.000	0.000	0.000	0.000
208	B	381	LEU	0	-0.010	0.008	5.899	0.075	0.075	0.000	0.000	0.000	0.000
209	B	382	ALA	0	0.015	0.022	9.807	0.037	0.037	0.000	0.000	0.000	0.000
210	B	383	ARG	1	0.971	0.982	12.957	0.043	0.043	0.000	0.000	0.000	0.000
211	B	384	ALA	0	-0.041	-0.020	14.430	0.040	0.040	0.000	0.000	0.000	0.000
212	B	385	VAL	0	-0.019	-0.004	14.582	0.009	0.009	0.000	0.000	0.000	0.000
213	B	386	THR	0	0.015	0.016	17.442	-0.012	-0.012	0.000	0.000	0.000	0.000
214	B	387	GLY	0	0.051	0.016	20.988	0.013	0.013	0.000	0.000	0.000	0.000
215	B	388	ALA	0	-0.052	-0.024	19.333	0.007	0.007	0.000	0.000	0.000	0.000
216	B	389	THR	0	0.045	0.017	21.274	0.001	0.001	0.000	0.000	0.000	0.000
217	B	390	LEU	0	-0.034	-0.022	15.427	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	391	TYR	0	0.033	0.001	20.121	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	392	VAL	0	-0.049	-0.007	17.702	-0.017	-0.017	0.000	0.000	0.000	0.000
220	B	393	ASP	-1	-0.773	-0.928	20.250	-0.191	-0.191	0.000	0.000	0.000	0.000
221	B	394	ASN	0	-0.048	-0.030	20.885	0.023	0.023	0.000	0.000	0.000	0.000
222	B	395	GLY	0	0.024	0.006	22.267	0.009	0.009	0.000	0.000	0.000	0.000
223	B	396	LEU	0	-0.048	0.006	23.763	0.015	0.015	0.000	0.000	0.000	0.000
224	B	397	HIS	0	0.015	-0.006	25.714	0.022	0.022	0.000	0.000	0.000	0.000
225	B	398	ALA	0	-0.072	-0.035	25.078	-0.008	-0.008	0.000	0.000	0.000	0.000
226	B	399	MET	0	-0.039	0.008	22.913	0.000	0.000	0.000	0.000	0.000	0.000

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