FMO DATABASE

FMODB ID: 3QK6L

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2167166.956882
FMO2-HF: Nuclear repulsion	2089755.07832
FMO2-HF: Total energy	-77411.878562
FMO2-MP2: Total energy	-77636.945147

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.
-3.828	0.254	1.293	-2.271	-3.103	-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 : 0.029 / q_NPA : 0.019

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	0.033	0.012	2.484	-5.273	-1.307	1.294	-2.261	-2.999	-0.006
4	A	4	ILE	0	0.000	-0.003	4.804	0.376	0.492	-0.001	-0.010	-0.104	0.000
5	A	5	PRO	0	0.006	0.015	7.691	0.065	0.065	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.064	0.012	10.760	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.060	0.030	12.577	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.993	0.987	9.368	0.950	0.950	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.023	0.016	9.867	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.063	0.002	13.272	0.059	0.059	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.869	-0.929	16.808	-0.334	-0.334	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.061	-0.038	14.506	0.081	0.081	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.008	0.009	16.823	0.043	0.043	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.021	-0.014	18.450	0.034	0.034	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.010	0.009	20.469	0.030	0.030	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.777	0.866	18.657	0.264	0.264	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.009	-0.005	22.302	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.036	-0.011	24.266	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.828	0.919	25.502	0.137	0.137	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.002	-0.009	24.327	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.039	-0.026	27.941	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.006	-0.007	30.116	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.008	-0.006	29.518	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.016	0.014	32.259	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.022	-0.016	33.992	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.819	-0.895	35.788	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.045	-0.038	35.858	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.091	-0.084	38.023	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.084	-0.062	39.823	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.750	-0.837	40.978	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.004	0.000	42.436	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.698	-0.795	44.014	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.904	-0.945	45.907	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.030	0.002	47.513	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.069	-0.032	45.836	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.087	-0.041	46.872	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.064	0.059	49.868	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.932	0.934	50.327	0.056	0.056	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.894	-0.934	52.587	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.071	0.022	51.427	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.819	0.915	44.690	0.067	0.067	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.025	-0.037	49.149	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.018	0.010	51.407	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.038	0.018	43.172	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.009	-0.015	44.677	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.058	-0.017	47.760	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.079	-0.032	50.055	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.026	0.008	49.000	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.008	0.010	43.111	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.011	-0.025	45.489	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.069	0.009	43.815	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.062	-0.016	41.046	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.034	-0.013	36.372	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.053	0.014	32.757	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.035	-0.050	32.530	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.819	-0.908	33.649	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.046	-0.012	34.618	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.047	-0.015	29.341	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.004	0.011	31.679	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.012	-0.012	30.684	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.057	-0.024	30.688	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.025	-0.012	33.712	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.012	36.069	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.960	0.981	33.170	0.136	0.136	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.932	-0.963	34.169	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.764	-0.881	34.845	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.020	-0.035	29.553	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.043	-0.031	29.723	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.012	0.011	30.779	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.867	0.970	27.810	0.148	0.148	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.037	0.014	24.706	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.050	-0.012	20.342	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.022	0.012	18.363	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.867	-0.930	21.337	-0.174	-0.174	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.008	23.878	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.012	0.024	17.402	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.911	0.951	21.367	0.198	0.198	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.006	-0.013	22.669	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.000	-0.010	22.537	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.038	-0.003	19.140	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.038	-0.017	22.432	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.011	0.018	25.783	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.020	0.019	22.208	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.047	-0.052	21.458	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.041	-0.035	25.484	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.017	-0.041	28.180	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	0.001	23.444	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.873	-0.932	27.816	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.000	0.004	31.199	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.048	0.031	29.816	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.049	-0.017	32.560	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.029	-0.029	34.699	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.008	0.005	34.732	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.858	0.915	35.022	0.048	0.048	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.007	-0.016	37.724	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.007	0.008	39.461	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.003	-0.030	33.428	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.034	-0.001	38.150	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.091	-0.056	40.095	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.044	-0.029	38.799	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.055	-0.028	40.117	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.012	0.007	34.996	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.030	0.006	30.076	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.007	-0.011	31.136	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.018	0.016	31.312	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.027	0.012	32.087	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.768	-0.872	31.602	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.002	0.001	29.613	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.005	0.004	27.334	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.017	0.003	26.638	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.020	0.000	24.968	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.869	-0.946	23.276	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.054	-0.029	21.985	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.014	0.001	22.180	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.852	0.910	20.026	0.138	0.138	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.809	-0.868	17.804	-0.301	-0.301	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.000	-0.001	17.180	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.803	-0.883	18.219	-0.215	-0.215	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.920	-0.951	12.360	-0.344	-0.344	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.028	13.795	-0.077	-0.077	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.023	-0.025	14.388	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.031	-0.014	14.545	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.050	-0.036	8.981	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.042	-0.027	11.357	-0.086	-0.086	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.055	-0.018	13.607	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.007	0.009	11.471	0.029	0.029	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.821	0.908	8.087	1.182	1.182	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.006	-0.002	11.761	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.870	-0.894	15.120	-0.274	-0.274	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.836	-0.926	16.855	-0.400	-0.400	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.018	0.017	19.827	0.028	0.028	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.020	-0.027	22.595	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.032	0.036	22.845	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.852	0.923	16.303	0.350	0.350	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.076	-0.058	23.682	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.077	0.024	27.396	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.032	-0.021	29.213	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.057	0.042	26.239	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.016	-0.003	21.937	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.866	0.943	25.925	0.122	0.122	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.032	0.012	27.983	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.052	-0.027	27.437	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.051	0.015	26.656	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.004	-0.011	29.074	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.836	0.929	30.007	0.097	0.097	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.048	0.024	34.625	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.809	-0.891	37.157	-0.057	-0.057	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.045	-0.016	37.999	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.068	-0.040	40.866	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.011	-0.009	44.579	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.012	-0.016	44.884	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.079	-0.036	48.796	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.849	-0.922	45.972	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.817	-0.913	49.482	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.004	-0.003	46.903	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.010	0.012	46.253	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.038	0.010	46.146	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.900	0.960	41.993	0.049	0.049	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.039	-0.032	41.843	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.041	-0.046	41.331	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.020	0.000	42.047	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.037	-0.012	36.890	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.011	0.004	37.082	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.036	-0.024	37.627	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.024	0.020	29.789	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.967	0.986	32.750	0.086	0.086	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.852	0.913	33.677	0.087	0.087	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.747	-0.842	30.584	-0.124	-0.124	0.000	0.000	0.000	0.000
169	A	170	MET	0	-0.041	-0.019	27.796	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.880	-0.920	28.847	-0.146	-0.146	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.854	0.925	30.060	0.113	0.113	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.006	0.008	24.020	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.811	-0.893	25.483	-0.193	-0.193	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.023	-0.012	26.174	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.030	-0.042	25.761	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.002	-0.002	20.188	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.949	0.970	22.601	0.226	0.226	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.036	-0.020	24.443	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.000	0.003	19.952	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.000	0.023	19.916	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.111	-0.073	21.362	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.824	0.920	23.149	0.231	0.231	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.029	-0.014	17.978	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.097	-0.049	17.154	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.870	-0.938	19.658	-0.238	-0.238	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.007	-0.002	22.150	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.074	-0.035	21.559	0.015	0.015	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.044	0.038	27.086	0.010	0.010	0.000	0.000	0.000	0.000

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