FMO DATABASE

FMODB ID: 6G3ZZ

Calculation Name: 1HWG-B-Xray372

Preferred Name: Growth hormone receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1HWG

Chain ID: B

ChEMBL ID: CHEMBL1976

UniProt ID: P10912

Base Structure: X-ray

Registration Date: 2023-09-26

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2133379.119189
FMO2-HF: Nuclear repulsion	2052598.746794
FMO2-HF: Total energy	-80780.372395
FMO2-MP2: Total energy	-81013.596979

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:32:GLU)

Summations of interaction energy for fragment #1(B:32:GLU)

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.
55.967	60.199	17.462	-10.313	-11.381	0.086

Interaction energy analysis for fragmet #1(B:32:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.835 / q_NPA : -0.925

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	34	LYS	1	0.810	0.884	3.659	-38.610	-36.775	0.007	-0.879	-0.963	0.003
4	B	35	PHE	0	-0.008	-0.010	6.038	-2.335	-2.335	0.000	0.000	0.000	0.000
5	B	36	THR	0	-0.036	-0.008	9.742	-0.560	-0.560	0.000	0.000	0.000	0.000
6	B	37	LYS	1	0.882	0.929	12.387	-15.071	-15.071	0.000	0.000	0.000	0.000
7	B	38	CYS	0	-0.070	-0.030	14.650	0.403	0.403	0.000	0.000	0.000	0.000
8	B	39	ARG	1	0.789	0.853	17.691	-12.108	-12.108	0.000	0.000	0.000	0.000
9	B	40	SER	0	0.008	0.007	21.456	-0.023	-0.023	0.000	0.000	0.000	0.000
10	B	41	PRO	0	-0.036	-0.007	24.801	-0.139	-0.139	0.000	0.000	0.000	0.000
11	B	42	GLU	-1	-0.711	-0.871	27.350	10.480	10.480	0.000	0.000	0.000	0.000
12	B	43	ARG	1	0.869	0.936	28.785	-9.522	-9.522	0.000	0.000	0.000	0.000
13	B	44	GLU	-1	-0.963	-0.985	29.561	8.878	8.878	0.000	0.000	0.000	0.000
14	B	45	THR	0	-0.122	-0.085	26.507	0.192	0.192	0.000	0.000	0.000	0.000
15	B	46	PHE	0	0.006	-0.010	19.241	-0.058	-0.058	0.000	0.000	0.000	0.000
16	B	47	SER	0	0.001	0.016	19.466	0.108	0.108	0.000	0.000	0.000	0.000
17	B	49	HIS	0	0.039	0.021	14.057	0.504	0.504	0.000	0.000	0.000	0.000
18	B	50	TRP	0	-0.015	-0.019	8.536	-0.070	-0.070	0.000	0.000	0.000	0.000
19	B	51	THR	0	-0.006	0.000	5.543	-1.478	-1.478	0.000	0.000	0.000	0.000
20	B	52	ASP	-1	-0.818	-0.906	6.842	31.581	31.581	0.000	0.000	0.000	0.000
21	B	53	GLU	-1	-1.017	-1.003	2.062	32.122	32.819	3.783	-1.652	-2.828	-0.014
22	B	63	PRO	0	-0.004	-0.015	8.707	1.059	1.059	0.000	0.000	0.000	0.000
23	B	64	ILE	0	0.018	0.019	6.407	3.477	3.477	0.000	0.000	0.000	0.000
24	B	65	GLN	0	-0.090	-0.049	8.416	-2.573	-2.573	0.000	0.000	0.000	0.000
25	B	66	LEU	0	-0.013	0.004	10.110	2.302	2.302	0.000	0.000	0.000	0.000
26	B	67	PHE	0	0.016	0.003	11.828	-2.332	-2.332	0.000	0.000	0.000	0.000
27	B	68	TYR	0	-0.030	-0.026	14.853	0.108	0.108	0.000	0.000	0.000	0.000
28	B	69	THR	0	-0.027	-0.023	17.626	-0.865	-0.865	0.000	0.000	0.000	0.000
29	B	70	ARG	1	0.906	0.948	20.756	-11.692	-11.692	0.000	0.000	0.000	0.000
30	B	71	ARG	1	0.879	0.950	23.679	-11.699	-11.699	0.000	0.000	0.000	0.000
31	B	72	ASN	0	-0.041	-0.035	26.421	-0.092	-0.092	0.000	0.000	0.000	0.000
32	B	73	THR	0	0.000	-0.009	27.771	-0.506	-0.506	0.000	0.000	0.000	0.000
33	B	74	GLN	0	0.053	0.043	28.042	0.155	0.155	0.000	0.000	0.000	0.000
34	B	75	GLU	-1	-0.869	-0.923	27.137	11.752	11.752	0.000	0.000	0.000	0.000
35	B	76	TRP	0	-0.019	-0.026	21.765	0.162	0.162	0.000	0.000	0.000	0.000
36	B	77	THR	0	0.012	0.013	21.306	0.461	0.461	0.000	0.000	0.000	0.000
37	B	78	GLN	0	0.001	0.001	19.894	1.335	1.335	0.000	0.000	0.000	0.000
38	B	79	GLU	-1	-0.891	-0.927	20.869	13.469	13.469	0.000	0.000	0.000	0.000
39	B	80	TRP	0	-0.054	-0.034	15.630	0.208	0.208	0.000	0.000	0.000	0.000
40	B	81	LYS	1	0.852	0.927	19.509	-14.321	-14.321	0.000	0.000	0.000	0.000
41	B	82	GLU	-1	-0.771	-0.845	15.383	21.246	21.246	0.000	0.000	0.000	0.000
42	B	83	CYS	0	-0.059	-0.017	15.299	-1.264	-1.264	0.000	0.000	0.000	0.000
43	B	84	PRO	0	-0.054	-0.012	18.224	-0.308	-0.308	0.000	0.000	0.000	0.000
44	B	85	ASP	-1	-0.793	-0.873	20.697	12.878	12.878	0.000	0.000	0.000	0.000
45	B	86	TYR	0	0.010	-0.045	13.771	0.741	0.741	0.000	0.000	0.000	0.000
46	B	87	VAL	0	-0.010	0.007	17.840	0.385	0.385	0.000	0.000	0.000	0.000
47	B	88	SER	0	-0.055	-0.068	20.417	-0.341	-0.341	0.000	0.000	0.000	0.000
48	B	89	ALA	0	-0.068	-0.027	19.647	-0.488	-0.488	0.000	0.000	0.000	0.000
49	B	90	GLY	0	0.010	0.012	19.365	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	91	GLU	-1	-0.960	-0.975	14.122	18.002	18.002	0.000	0.000	0.000	0.000
51	B	92	ASN	0	-0.041	-0.026	10.514	1.293	1.293	0.000	0.000	0.000	0.000
52	B	93	SER	0	0.000	-0.001	12.963	0.179	0.179	0.000	0.000	0.000	0.000
53	B	95	TYR	0	-0.026	-0.024	17.390	-0.464	-0.464	0.000	0.000	0.000	0.000
54	B	96	PHE	0	0.007	-0.004	17.926	0.085	0.085	0.000	0.000	0.000	0.000
55	B	97	ASN	0	0.076	0.030	23.245	-0.531	-0.531	0.000	0.000	0.000	0.000
56	B	98	SER	0	0.085	0.022	26.993	0.172	0.172	0.000	0.000	0.000	0.000
57	B	99	SER	0	-0.018	0.007	29.389	-0.137	-0.137	0.000	0.000	0.000	0.000
58	B	100	PHE	0	-0.018	-0.011	24.185	0.059	0.059	0.000	0.000	0.000	0.000
59	B	101	THR	0	0.004	0.046	24.907	0.652	0.652	0.000	0.000	0.000	0.000
60	B	102	SER	0	-0.046	-0.028	26.612	-0.464	-0.464	0.000	0.000	0.000	0.000
61	B	103	ILE	0	0.006	0.007	27.100	0.404	0.404	0.000	0.000	0.000	0.000
62	B	104	TRP	0	-0.019	-0.023	28.898	-0.342	-0.342	0.000	0.000	0.000	0.000
63	B	105	ILE	0	-0.033	0.000	26.334	-0.122	-0.122	0.000	0.000	0.000	0.000
64	B	106	PRO	0	-0.023	-0.010	23.443	0.310	0.310	0.000	0.000	0.000	0.000
65	B	107	TYR	0	0.002	-0.037	20.118	-0.321	-0.321	0.000	0.000	0.000	0.000
66	B	108	CYS	0	-0.064	-0.029	14.049	-0.222	-0.222	0.000	0.000	0.000	0.000
67	B	109	ILE	0	-0.021	-0.021	13.519	-0.455	-0.455	0.000	0.000	0.000	0.000
68	B	110	LYS	1	0.895	0.941	11.023	-22.767	-22.767	0.000	0.000	0.000	0.000
69	B	111	LEU	0	0.007	0.020	6.179	-1.793	-1.793	0.000	0.000	0.000	0.000
70	B	112	THR	0	-0.005	-0.020	6.905	1.733	1.733	0.000	0.000	0.000	0.000
71	B	113	SER	0	0.010	0.000	1.767	-31.294	-32.193	10.352	-5.492	-3.961	0.064
72	B	114	ASN	0	-0.019	-0.025	4.728	-2.087	-1.988	-0.001	-0.014	-0.084	0.000
73	B	115	GLY	0	0.011	0.015	7.623	-2.349	-2.349	0.000	0.000	0.000	0.000
74	B	116	GLY	0	-0.011	0.004	6.261	-3.433	-3.433	0.000	0.000	0.000	0.000
75	B	117	THR	0	-0.037	-0.030	6.128	3.392	3.392	0.000	0.000	0.000	0.000
76	B	118	VAL	0	0.011	0.018	2.549	-5.133	-2.663	3.322	-2.270	-3.522	0.033
77	B	119	ASP	-1	-0.801	-0.888	4.985	28.661	28.691	-0.001	-0.006	-0.023	0.000
78	B	120	GLU	-1	-0.916	-0.946	7.184	21.505	21.505	0.000	0.000	0.000	0.000
79	B	121	LYS	1	0.883	0.954	11.024	-18.132	-18.132	0.000	0.000	0.000	0.000
80	B	123	PHE	0	0.000	-0.009	16.971	0.301	0.301	0.000	0.000	0.000	0.000
81	B	124	SER	0	0.020	0.016	20.727	0.012	0.012	0.000	0.000	0.000	0.000
82	B	125	VAL	0	-0.012	-0.011	23.258	0.092	0.092	0.000	0.000	0.000	0.000
83	B	126	ASP	-1	-0.816	-0.919	24.629	10.829	10.829	0.000	0.000	0.000	0.000
84	B	127	GLU	-1	-0.891	-0.931	22.755	12.683	12.683	0.000	0.000	0.000	0.000
85	B	128	ILE	0	-0.049	-0.015	19.477	0.177	0.177	0.000	0.000	0.000	0.000
86	B	129	VAL	0	0.011	0.016	23.131	0.078	0.078	0.000	0.000	0.000	0.000
87	B	130	GLN	0	-0.056	-0.043	23.123	0.423	0.423	0.000	0.000	0.000	0.000
88	B	131	PRO	0	0.032	0.025	26.259	0.150	0.150	0.000	0.000	0.000	0.000
89	B	132	ASP	-1	-0.777	-0.859	28.015	10.939	10.939	0.000	0.000	0.000	0.000
90	B	133	PRO	0	0.012	0.002	28.834	-0.232	-0.232	0.000	0.000	0.000	0.000
91	B	134	PRO	0	-0.061	-0.020	31.771	-0.128	-0.128	0.000	0.000	0.000	0.000
92	B	135	ILE	0	-0.001	0.000	34.386	0.045	0.045	0.000	0.000	0.000	0.000
93	B	136	ALA	0	0.018	-0.005	37.631	-0.151	-0.151	0.000	0.000	0.000	0.000
94	B	137	LEU	0	0.008	0.018	37.219	-0.188	-0.188	0.000	0.000	0.000	0.000
95	B	138	ASN	0	-0.048	-0.037	40.845	-0.226	-0.226	0.000	0.000	0.000	0.000
96	B	139	TRP	0	0.030	0.014	44.473	-0.008	-0.008	0.000	0.000	0.000	0.000
97	B	140	THR	0	-0.041	-0.022	46.999	-0.103	-0.103	0.000	0.000	0.000	0.000
98	B	141	LEU	0	0.011	0.013	50.806	0.043	0.043	0.000	0.000	0.000	0.000
99	B	142	LEU	0	-0.058	-0.016	51.624	-0.037	-0.037	0.000	0.000	0.000	0.000
100	B	143	ASN	0	-0.044	-0.035	54.919	-0.177	-0.177	0.000	0.000	0.000	0.000
101	B	144	VAL	0	0.042	0.009	55.660	0.092	0.092	0.000	0.000	0.000	0.000
102	B	145	SER	0	-0.021	0.013	57.780	-0.118	-0.118	0.000	0.000	0.000	0.000
103	B	146	LEU	0	0.038	0.001	59.682	0.000	0.000	0.000	0.000	0.000	0.000
104	B	147	THR	0	-0.035	-0.027	59.674	-0.021	-0.021	0.000	0.000	0.000	0.000
105	B	148	GLY	0	0.003	0.005	59.516	-0.011	-0.011	0.000	0.000	0.000	0.000
106	B	149	ILE	0	-0.035	-0.014	54.926	0.079	0.079	0.000	0.000	0.000	0.000
107	B	150	HIS	0	0.005	-0.001	53.515	0.174	0.174	0.000	0.000	0.000	0.000
108	B	151	ALA	0	0.029	0.008	53.008	-0.126	-0.126	0.000	0.000	0.000	0.000
109	B	152	ASP	-1	-0.812	-0.873	51.274	5.791	5.791	0.000	0.000	0.000	0.000
110	B	153	ILE	0	0.002	-0.007	46.050	-0.089	-0.089	0.000	0.000	0.000	0.000
111	B	154	GLN	0	0.041	0.024	48.351	0.025	0.025	0.000	0.000	0.000	0.000
112	B	155	VAL	0	0.005	-0.004	42.145	0.018	0.018	0.000	0.000	0.000	0.000
113	B	156	ARG	1	0.821	0.892	44.488	-6.740	-6.740	0.000	0.000	0.000	0.000
114	B	157	TRP	0	0.017	0.019	39.243	0.054	0.054	0.000	0.000	0.000	0.000
115	B	158	GLU	-1	-0.812	-0.882	40.023	6.930	6.930	0.000	0.000	0.000	0.000
116	B	159	ALA	0	0.062	0.036	37.772	0.180	0.180	0.000	0.000	0.000	0.000
117	B	160	PRO	0	0.040	0.021	33.213	-0.153	-0.153	0.000	0.000	0.000	0.000
118	B	161	ARG	1	0.784	0.867	35.371	-7.852	-7.852	0.000	0.000	0.000	0.000
119	B	162	ASN	0	0.000	-0.002	30.300	-0.381	-0.381	0.000	0.000	0.000	0.000
120	B	163	ALA	0	0.047	0.020	34.031	0.136	0.136	0.000	0.000	0.000	0.000
121	B	164	ASP	-1	-0.770	-0.880	35.023	7.640	7.640	0.000	0.000	0.000	0.000
122	B	165	ILE	0	-0.014	-0.015	37.593	-0.045	-0.045	0.000	0.000	0.000	0.000
123	B	166	GLN	0	-0.032	-0.016	39.776	-0.125	-0.125	0.000	0.000	0.000	0.000
124	B	167	LYS	1	0.827	0.902	39.718	-7.979	-7.979	0.000	0.000	0.000	0.000
125	B	168	GLY	0	-0.010	0.008	40.653	-0.012	-0.012	0.000	0.000	0.000	0.000
126	B	169	TRP	0	-0.023	0.001	32.630	-0.052	-0.052	0.000	0.000	0.000	0.000
127	B	170	MET	0	-0.033	0.024	31.305	0.296	0.296	0.000	0.000	0.000	0.000
128	B	171	VAL	0	-0.020	-0.023	35.919	-0.299	-0.299	0.000	0.000	0.000	0.000
129	B	172	LEU	0	0.002	-0.001	33.805	0.198	0.198	0.000	0.000	0.000	0.000
130	B	173	GLU	-1	-0.849	-0.908	35.796	8.020	8.020	0.000	0.000	0.000	0.000
131	B	174	TYR	0	0.014	-0.002	35.850	0.317	0.317	0.000	0.000	0.000	0.000
132	B	175	GLU	-1	-0.758	-0.823	33.307	8.807	8.807	0.000	0.000	0.000	0.000
133	B	176	LEU	0	0.006	0.015	35.762	0.143	0.143	0.000	0.000	0.000	0.000
134	B	177	GLN	0	-0.011	-0.027	32.104	0.001	0.001	0.000	0.000	0.000	0.000
135	B	178	TYR	0	0.016	-0.003	37.360	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	179	LYS	1	0.788	0.894	35.735	-7.735	-7.735	0.000	0.000	0.000	0.000
137	B	180	GLU	-1	-0.722	-0.832	40.633	6.360	6.360	0.000	0.000	0.000	0.000
138	B	181	VAL	0	0.032	0.019	39.664	0.171	0.171	0.000	0.000	0.000	0.000
139	B	182	ASN	0	-0.012	-0.005	39.236	0.195	0.195	0.000	0.000	0.000	0.000
140	B	183	GLU	-1	-0.794	-0.854	39.493	7.010	7.010	0.000	0.000	0.000	0.000
141	B	184	THR	0	0.016	-0.004	35.546	0.106	0.106	0.000	0.000	0.000	0.000
142	B	185	LYS	1	0.835	0.911	34.696	-6.956	-6.956	0.000	0.000	0.000	0.000
143	B	186	TRP	0	0.052	0.015	32.796	-0.212	-0.212	0.000	0.000	0.000	0.000
144	B	187	LYS	1	0.806	0.916	36.634	-6.881	-6.881	0.000	0.000	0.000	0.000
145	B	188	MET	0	-0.007	-0.016	33.978	0.170	0.170	0.000	0.000	0.000	0.000
146	B	189	MET	0	-0.037	-0.005	38.474	-0.160	-0.160	0.000	0.000	0.000	0.000
147	B	190	ASP	-1	-0.895	-0.940	38.850	7.204	7.204	0.000	0.000	0.000	0.000
148	B	191	PRO	0	-0.025	-0.024	37.125	-0.039	-0.039	0.000	0.000	0.000	0.000
149	B	192	ILE	0	0.034	0.035	39.305	-0.168	-0.168	0.000	0.000	0.000	0.000
150	B	193	LEU	0	-0.021	-0.028	40.411	0.167	0.167	0.000	0.000	0.000	0.000
151	B	194	THR	0	-0.029	-0.014	42.211	-0.060	-0.060	0.000	0.000	0.000	0.000
152	B	195	THR	0	0.010	0.001	41.134	0.110	0.110	0.000	0.000	0.000	0.000
153	B	196	SER	0	-0.050	-0.025	43.095	-0.100	-0.100	0.000	0.000	0.000	0.000
154	B	197	VAL	0	0.010	0.004	43.152	0.005	0.005	0.000	0.000	0.000	0.000
155	B	198	PRO	0	0.023	0.034	46.108	0.027	0.027	0.000	0.000	0.000	0.000
156	B	199	VAL	0	-0.015	-0.015	43.843	0.103	0.103	0.000	0.000	0.000	0.000
157	B	200	TYR	0	0.016	-0.006	47.238	-0.078	-0.078	0.000	0.000	0.000	0.000
158	B	201	SER	0	-0.062	-0.043	48.818	0.056	0.056	0.000	0.000	0.000	0.000
159	B	202	LEU	0	-0.013	0.016	46.117	0.067	0.067	0.000	0.000	0.000	0.000
160	B	203	LYS	1	0.938	0.961	49.243	-5.902	-5.902	0.000	0.000	0.000	0.000
161	B	204	VAL	0	0.024	0.001	50.326	0.093	0.093	0.000	0.000	0.000	0.000
162	B	205	ASP	-1	-0.904	-0.953	51.634	5.798	5.798	0.000	0.000	0.000	0.000
163	B	206	LYS	1	0.729	0.864	46.625	-6.123	-6.123	0.000	0.000	0.000	0.000
164	B	207	GLU	-1	-0.846	-0.893	43.552	6.602	6.602	0.000	0.000	0.000	0.000
165	B	208	TYR	0	-0.078	-0.067	43.142	0.080	0.080	0.000	0.000	0.000	0.000
166	B	209	GLU	-1	-0.803	-0.895	37.097	7.817	7.817	0.000	0.000	0.000	0.000
167	B	210	VAL	0	-0.006	-0.017	39.087	0.017	0.017	0.000	0.000	0.000	0.000
168	B	211	ARG	1	0.921	0.971	29.634	-8.990	-8.990	0.000	0.000	0.000	0.000
169	B	212	VAL	0	0.006	0.002	35.372	-0.063	-0.063	0.000	0.000	0.000	0.000
170	B	213	ARG	1	0.876	0.925	28.413	-9.397	-9.397	0.000	0.000	0.000	0.000
171	B	214	SER	0	0.045	0.014	32.204	-0.272	-0.272	0.000	0.000	0.000	0.000
172	B	215	LYS	1	0.884	0.937	31.315	-8.637	-8.637	0.000	0.000	0.000	0.000
173	B	216	GLN	0	0.017	0.018	30.926	-0.316	-0.316	0.000	0.000	0.000	0.000
174	B	217	ARG	1	0.877	0.930	32.628	-7.619	-7.619	0.000	0.000	0.000	0.000
175	B	218	ASN	0	-0.024	-0.011	33.949	0.046	0.046	0.000	0.000	0.000	0.000
176	B	219	SER	0	0.019	0.003	28.976	0.166	0.166	0.000	0.000	0.000	0.000
177	B	220	GLY	0	0.004	0.018	26.347	-0.188	-0.188	0.000	0.000	0.000	0.000
178	B	221	ASN	0	-0.014	-0.016	25.528	0.077	0.077	0.000	0.000	0.000	0.000
179	B	222	TYR	0	-0.027	-0.046	26.945	-0.417	-0.417	0.000	0.000	0.000	0.000
180	B	223	GLY	0	0.011	0.025	26.649	0.442	0.442	0.000	0.000	0.000	0.000
181	B	224	GLU	-1	-0.873	-0.939	23.609	11.720	11.720	0.000	0.000	0.000	0.000
182	B	225	PHE	0	-0.071	-0.057	27.392	-0.291	-0.291	0.000	0.000	0.000	0.000
183	B	226	SER	0	-0.022	-0.019	30.418	0.120	0.120	0.000	0.000	0.000	0.000
184	B	227	GLU	-1	-0.893	-0.943	32.058	9.024	9.024	0.000	0.000	0.000	0.000
185	B	228	VAL	0	-0.063	-0.016	33.580	-0.140	-0.140	0.000	0.000	0.000	0.000
186	B	229	LEU	0	-0.007	0.005	36.135	-0.132	-0.132	0.000	0.000	0.000	0.000
187	B	230	TYR	0	-0.003	-0.029	36.808	-0.011	-0.011	0.000	0.000	0.000	0.000
188	B	231	VAL	0	-0.044	-0.030	41.916	-0.101	-0.101	0.000	0.000	0.000	0.000
189	B	232	THR	0	0.028	-0.011	45.307	-0.018	-0.018	0.000	0.000	0.000	0.000
190	B	233	LEU	0	-0.043	-0.010	48.013	-0.051	-0.051	0.000	0.000	0.000	0.000
191	B	234	PRO	0	-0.020	-0.001	50.914	-0.081	-0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:32:GLU)