FMO DATABASE

FMODB ID: LJQ19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2174463.75828
FMO2-HF: Nuclear repulsion	2097051.322397
FMO2-HF: Total energy	-77412.435883
FMO2-MP2: Total energy	-77637.449244

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.
-3.897	-0.118	1.434	-2.131	-3.081	-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 : 0.039 / q_NPA : 0.024

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	0.022	0.003	2.479	-5.231	-1.556	1.435	-2.121	-2.989	-0.006
4	A	4	ILE	0	0.025	0.009	4.732	0.400	0.504	-0.001	-0.010	-0.092	0.000
5	A	5	PRO	0	-0.021	-0.002	7.989	0.078	0.078	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.058	0.012	11.034	0.041	0.041	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.058	0.032	13.067	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	ARG	1	1.010	0.996	9.973	0.874	0.874	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.010	0.018	10.183	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.072	0.021	13.530	0.049	0.049	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.886	-0.935	17.058	-0.341	-0.341	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.073	-0.051	15.319	0.070	0.070	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.032	0.022	16.998	0.039	0.039	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.022	-0.006	18.691	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.001	-0.004	20.839	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.792	0.870	18.935	0.245	0.245	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.019	0.003	22.591	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.051	-0.027	24.519	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.812	0.906	25.728	0.128	0.128	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.006	-0.004	24.425	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.025	-0.025	28.110	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.019	0.000	30.453	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.030	-0.011	29.541	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.003	0.021	32.305	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.022	-0.018	34.091	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.833	-0.906	36.064	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.034	-0.044	36.071	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.074	-0.074	38.193	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.060	-0.042	40.020	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.752	-0.838	41.018	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.009	-0.009	42.650	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.729	-0.802	44.233	-0.061	-0.061	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.903	-0.953	46.179	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.034	0.004	47.627	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.053	-0.027	45.822	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.073	-0.029	46.928	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.052	0.047	50.017	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.927	0.947	50.730	0.052	0.052	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.850	-0.930	53.065	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.034	0.022	51.514	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.828	0.908	45.017	0.062	0.062	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.006	-0.019	49.307	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.017	-0.003	51.329	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.026	0.023	43.186	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.006	-0.007	44.941	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.056	-0.015	47.869	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.037	-0.013	50.098	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.005	-0.006	49.164	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.005	0.014	43.328	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.022	-0.030	44.647	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.026	0.004	43.920	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.020	-0.005	40.647	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.055	-0.012	36.457	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.069	0.033	33.079	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.012	-0.039	32.562	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.799	-0.897	33.480	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.014	-0.005	34.994	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.067	-0.017	29.313	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.026	-0.007	31.505	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.008	-0.018	30.819	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.058	-0.025	30.771	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.011	-0.003	33.794	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.011	0.006	36.126	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.957	0.974	33.576	0.129	0.129	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.920	-0.952	34.038	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.785	-0.888	34.517	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.007	-0.014	29.534	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.017	-0.009	29.831	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.003	0.014	30.472	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.838	0.925	27.686	0.148	0.148	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.021	-0.008	24.127	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.046	-0.006	20.436	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.020	0.013	18.157	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.806	-0.870	21.140	-0.169	-0.169	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.014	23.933	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.002	0.017	17.304	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.915	0.953	21.275	0.182	0.182	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.003	-0.010	22.767	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.003	-0.008	22.581	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.027	-0.002	19.241	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.037	-0.017	22.529	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.009	0.021	25.853	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.028	0.011	22.291	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.054	-0.050	21.558	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.052	-0.042	25.653	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.021	-0.041	28.292	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.036	-0.004	23.770	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.848	-0.900	27.993	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.007	0.000	31.407	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.042	0.021	29.953	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.060	-0.037	32.798	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.034	-0.022	35.042	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.032	0.022	34.836	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.863	0.924	34.928	0.042	0.042	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.010	-0.013	37.766	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.000	0.016	39.675	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.012	-0.025	33.501	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.021	-0.011	38.252	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.103	-0.053	40.187	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.043	-0.035	38.930	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.035	-0.028	40.657	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.018	-0.003	35.059	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.022	0.001	30.358	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.018	0.002	31.542	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.030	0.024	31.784	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.020	-0.016	31.998	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.761	-0.862	31.785	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.006	0.014	29.578	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.014	0.006	27.550	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.016	0.010	26.864	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.011	-0.003	25.083	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.891	-0.953	23.665	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.039	-0.030	22.204	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.023	-0.002	22.305	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.855	0.907	19.852	0.124	0.124	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.814	-0.864	17.948	-0.274	-0.274	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.010	0.004	17.293	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.792	-0.877	18.446	-0.191	-0.191	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.909	-0.944	12.895	-0.296	-0.296	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.024	13.910	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.017	-0.019	14.495	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.048	-0.034	14.855	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.043	-0.030	9.164	-0.064	-0.064	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.038	-0.023	11.595	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.041	-0.017	13.904	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.006	0.011	11.533	0.043	0.043	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.806	0.895	7.927	1.023	1.023	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.009	0.013	11.799	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.848	-0.897	15.065	-0.266	-0.266	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.830	-0.921	16.815	-0.365	-0.365	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.025	-0.017	19.745	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.055	-0.039	21.787	0.027	0.027	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.031	0.031	22.551	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.860	0.916	16.177	0.335	0.335	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.120	-0.079	23.678	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.079	0.031	27.402	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.007	-0.011	29.132	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.046	0.029	26.338	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.024	0.008	21.922	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.855	0.936	25.808	0.114	0.114	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.045	0.028	28.110	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.046	-0.029	27.118	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.034	-0.011	26.572	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.014	-0.011	28.981	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.862	0.945	29.887	0.085	0.085	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.041	0.018	34.544	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.802	-0.892	37.324	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.054	-0.016	37.960	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.071	-0.041	40.946	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.011	-0.012	44.641	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.018	-0.015	45.055	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.078	-0.035	48.984	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.835	-0.915	46.342	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.805	-0.898	49.708	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.002	-0.007	47.038	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.016	0.003	46.238	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.030	-0.003	46.517	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.855	0.931	42.379	0.044	0.044	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.029	-0.021	42.041	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.029	-0.032	41.555	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.043	0.010	42.007	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.033	-0.014	36.746	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.004	0.011	37.246	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.056	-0.047	37.538	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.021	0.012	29.898	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.907	0.968	32.845	0.082	0.082	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.832	0.906	33.855	0.079	0.079	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.747	-0.839	30.775	-0.113	-0.113	0.000	0.000	0.000	0.000
169	A	170	MET	0	-0.041	-0.014	27.927	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.887	-0.924	29.022	-0.137	-0.137	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.798	0.897	30.311	0.102	0.102	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.009	-0.001	24.237	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.811	-0.893	25.598	-0.182	-0.182	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.021	-0.011	26.472	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.027	-0.036	26.048	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.011	0.003	20.356	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.910	0.936	22.494	0.218	0.218	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.025	-0.018	24.709	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.018	0.003	19.905	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.015	0.026	19.897	0.008	0.008	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.076	-0.056	21.329	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.822	0.920	23.008	0.230	0.230	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.038	-0.025	17.940	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.096	-0.040	17.209	-0.054	-0.054	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.841	-0.909	19.731	-0.232	-0.232	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.007	0.009	22.295	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.069	-0.053	21.730	0.020	0.020	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.006	0.025	27.183	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)