FMO DATABASE

FMODB ID: J3419

Calculation Name: 1HWG-A-Xray372

Preferred Name: Growth hormone receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1HWG

Chain ID: A

ChEMBL ID: CHEMBL1976

UniProt ID: P10912

Base Structure: X-ray

Registration Date: 2023-03-13

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2166630.476841
FMO2-HF: Nuclear repulsion	2089220.871052
FMO2-HF: Total energy	-77409.60579
FMO2-MP2: Total energy	-77634.806837

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:PHE)

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

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.
-4.343	-0.347	0.73	-2.067	-2.66	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.016

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	THR	0	0.052	0.017	2.615	-5.019	-1.128	0.731	-2.060	-2.563	-0.006
4	A	4	ILE	0	-0.025	-0.006	4.871	0.482	0.587	-0.001	-0.007	-0.097	0.000
5	A	5	PRO	0	0.005	0.006	7.788	0.029	0.029	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.073	0.013	10.862	0.025	0.025	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.082	0.040	12.888	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.962	0.974	9.395	1.013	1.013	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.047	-0.005	9.806	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.071	0.011	13.624	0.057	0.057	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.890	-0.935	17.147	-0.364	-0.364	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.027	-0.015	13.891	0.089	0.089	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.002	0.003	17.224	0.045	0.045	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.005	-0.006	18.786	0.036	0.036	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.000	0.003	20.226	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.786	0.889	18.784	0.307	0.307	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.019	-0.001	22.636	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.001	0.021	24.588	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.814	0.915	25.753	0.158	0.158	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.007	-0.016	24.855	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.020	-0.004	28.256	0.023	0.023	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.012	-0.003	30.454	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.023	-0.020	29.637	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.001	0.018	32.572	0.010	0.010	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.029	-0.015	34.298	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.822	-0.918	36.127	-0.103	-0.103	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.052	-0.036	36.235	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.060	-0.030	38.331	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.015	-0.026	40.127	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.766	-0.875	41.522	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.014	-0.003	42.719	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.873	-0.958	44.321	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.970	-0.983	46.195	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.035	-0.004	47.816	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.094	-0.042	46.536	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.078	-0.039	47.451	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.059	0.051	50.160	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.944	0.943	50.414	0.065	0.065	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.907	-0.941	52.875	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.082	0.036	51.765	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.955	1.008	45.582	0.077	0.077	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.065	-0.051	49.421	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.005	-0.015	51.670	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.017	0.013	43.299	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.017	-0.010	44.783	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.073	-0.020	48.016	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.064	-0.029	50.244	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.010	0.005	49.222	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.014	0.013	43.326	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.043	-0.046	45.704	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.067	-0.003	44.045	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.083	-0.018	41.472	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	CYS	-1	-0.689	-0.843	37.217	-0.102	-0.102	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.048	-0.044	32.740	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.062	-0.061	32.695	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.886	-0.951	33.843	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.068	-0.028	34.642	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.076	-0.029	29.563	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.021	0.004	31.805	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.017	-0.015	30.764	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.012	-0.008	30.927	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	0.020	33.927	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.038	0.025	36.303	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ARG	1	1.000	1.007	34.290	0.150	0.150	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.959	-0.981	34.411	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.827	-0.935	35.061	-0.135	-0.135	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.017	-0.025	29.893	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.068	-0.050	30.295	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.020	0.000	30.984	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.926	0.992	28.016	0.168	0.168	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.059	0.040	24.726	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.100	0.033	20.709	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.004	0.010	18.302	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.945	-0.968	21.488	-0.198	-0.198	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.044	0.028	24.196	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.019	0.036	17.772	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.880	0.925	21.577	0.234	0.234	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.004	-0.012	22.834	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.011	-0.015	22.774	0.016	0.016	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.033	-0.005	19.235	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.044	-0.020	22.630	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.027	0.024	25.958	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.015	0.023	22.561	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.040	-0.047	21.454	0.024	0.024	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.039	-0.029	25.666	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.008	-0.027	28.387	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.066	-0.016	23.650	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.927	-0.968	28.010	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.018	0.001	31.374	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.050	0.038	30.133	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.041	-0.010	32.884	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.040	-0.034	34.907	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.011	0.012	34.966	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.847	0.912	35.620	0.064	0.064	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.035	-0.033	37.965	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.009	0.008	39.766	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.002	-0.028	33.782	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.043	-0.010	38.427	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.055	-0.033	40.282	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.029	0.007	39.002	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.069	-0.028	40.196	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.015	0.011	35.135	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.029	0.006	30.099	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.015	-0.011	31.219	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.040	0.028	31.422	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.009	0.011	31.767	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.740	-0.859	31.870	-0.082	-0.082	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.013	-0.005	29.730	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.007	-0.009	27.249	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.015	0.005	26.911	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.015	0.000	24.968	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.871	-0.946	23.439	-0.135	-0.135	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.060	-0.035	22.244	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.017	0.003	22.461	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.853	0.923	20.366	0.173	0.173	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.808	-0.890	17.016	-0.365	-0.365	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.037	-0.010	17.455	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.827	-0.919	18.483	-0.266	-0.266	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.920	-0.952	12.413	-0.469	-0.469	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.020	14.025	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.006	-0.014	14.653	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.032	-0.016	14.765	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.055	-0.033	9.300	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.029	-0.024	11.559	-0.097	-0.097	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.054	-0.019	13.842	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.027	0.000	11.576	0.032	0.032	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.807	0.906	7.913	1.352	1.352	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.011	0.003	11.911	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.980	-0.986	15.246	-0.322	-0.322	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.839	-0.927	16.936	-0.454	-0.454	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.012	0.015	19.922	0.033	0.033	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.040	-0.040	22.804	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.032	0.035	23.046	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.956	0.993	16.206	0.400	0.400	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.079	-0.059	24.007	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.087	0.028	27.717	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.033	-0.022	29.336	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.088	0.062	26.249	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.014	0.001	21.671	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.849	0.940	26.048	0.144	0.144	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.021	-0.001	28.051	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.055	-0.019	27.004	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.094	0.044	26.502	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.007	-0.008	29.214	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.848	0.933	30.371	0.119	0.119	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.084	0.044	34.769	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.803	-0.892	37.324	-0.071	-0.071	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.045	-0.015	37.996	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.074	-0.040	40.943	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.029	-0.017	44.681	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.003	-0.014	45.061	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.090	-0.049	48.871	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.856	-0.935	45.754	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.844	-0.931	49.444	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.002	-0.003	47.087	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.001	0.014	46.492	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.039	0.005	46.402	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.910	0.988	41.989	0.064	0.064	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.044	-0.032	42.085	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.036	-0.021	41.589	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.000	-0.010	42.313	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.043	0.015	37.661	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.011	-0.017	37.404	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.039	-0.029	37.907	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	CYS	-1	-0.810	-0.900	36.677	-0.105	-0.105	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.098	-0.039	30.166	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.956	0.973	33.027	0.096	0.096	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.928	0.968	33.971	0.101	0.101	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.801	-0.878	30.852	-0.145	-0.145	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.055	-0.033	27.825	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.873	-0.923	29.146	-0.165	-0.165	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.913	0.972	30.425	0.131	0.131	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.008	0.006	24.357	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.828	-0.924	25.772	-0.218	-0.218	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.029	26.485	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.040	-0.045	25.958	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.017	-0.019	20.325	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.953	0.994	22.894	0.239	0.239	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.002	0.006	24.742	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.043	-0.028	20.108	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.021	0.000	20.589	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	CYS	-1	-0.766	-0.872	21.660	-0.285	-0.285	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.683	0.839	23.264	0.261	0.261	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.054	-0.027	18.204	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.112	-0.058	17.516	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.865	-0.932	19.946	-0.267	-0.267	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.045	-0.025	22.440	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.131	-0.068	21.880	0.011	0.011	0.000	0.000	0.000	0.000
189	A	189	CYS	-1	-0.857	-0.936	23.939	-0.256	-0.256	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.085	-0.039	27.411	0.015	0.015	0.000	0.000	0.000	0.000

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