FMO DATABASE

FMODB ID: 94QV2

Calculation Name: 3H0T-B-Xray372

Preferred Name: Hepcidin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3H0T

Chain ID: B

ChEMBL ID: CHEMBL3989381

UniProt ID: P81172

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2246873.594628
FMO2-HF: Nuclear repulsion	2163351.683852
FMO2-HF: Total energy	-83521.910776
FMO2-MP2: Total energy	-83766.912276

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:1:GLN)

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

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.
-16.498	-15.891	9.386	-4.78	-5.211	0.039

Interaction energy analysis for fragmet #1(B:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.031

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	3	GLN	0	-0.046	-0.024	1.849	-14.209	-13.843	9.389	-4.715	-5.040	0.039
4	B	4	LEU	0	0.001	-0.010	5.251	-1.023	-0.988	-0.001	-0.004	-0.029	0.000
5	B	5	GLN	0	0.008	0.007	7.925	-0.025	-0.025	0.000	0.000	0.000	0.000
6	B	6	GLN	0	0.005	-0.012	10.281	-0.310	-0.310	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.003	-0.001	13.734	0.066	0.066	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.046	0.016	16.895	-0.072	-0.072	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.008	-0.002	20.688	0.027	0.027	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.070	0.039	23.017	-0.009	-0.009	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.101	-0.045	23.612	-0.021	-0.021	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.009	0.015	26.915	0.005	0.005	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.822	0.905	29.627	-0.143	-0.143	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.056	0.006	33.434	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.065	-0.026	35.398	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	16	GLN	0	0.033	0.026	32.466	0.005	0.005	0.000	0.000	0.000	0.000
17	B	17	THR	0	0.019	-0.006	28.880	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.017	0.017	23.729	0.014	0.014	0.000	0.000	0.000	0.000
19	B	19	SER	0	0.020	-0.006	24.000	-0.027	-0.027	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.050	-0.010	19.249	0.030	0.030	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.021	0.007	16.790	-0.074	-0.074	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.051	0.010	12.864	0.084	0.084	0.000	0.000	0.000	0.000
23	B	23	ALA	0	0.038	0.026	12.089	-0.163	-0.163	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.033	-0.004	9.081	0.263	0.263	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.021	-0.003	5.491	-0.395	-0.395	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.050	0.013	4.320	-0.685	-0.623	-0.001	-0.054	-0.006	0.000
27	B	27	ASP	-1	-0.783	-0.882	5.113	-1.613	-1.469	-0.001	-0.007	-0.136	0.000
28	B	28	SER	0	-0.029	-0.012	8.118	0.350	0.350	0.000	0.000	0.000	0.000
29	B	29	VAL	0	0.052	0.021	11.940	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.027	-0.029	14.712	0.050	0.050	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.043	-0.011	11.776	0.065	0.065	0.000	0.000	0.000	0.000
32	B	32	ASN	0	0.019	-0.001	14.522	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.028	-0.008	13.507	0.014	0.014	0.000	0.000	0.000	0.000
34	B	34	ALA	0	0.001	0.011	11.491	0.038	0.038	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.026	-0.006	13.561	0.079	0.079	0.000	0.000	0.000	0.000
36	B	36	TRP	0	-0.003	0.004	9.283	-0.030	-0.030	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.016	-0.010	15.063	0.064	0.064	0.000	0.000	0.000	0.000
38	B	38	TRP	0	0.025	0.009	16.109	0.056	0.056	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.019	-0.004	16.236	-0.035	-0.035	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.747	0.863	19.580	-0.031	-0.031	0.000	0.000	0.000	0.000
41	B	41	GLN	0	0.044	0.036	19.850	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	42	SER	0	0.028	0.012	22.888	0.022	0.022	0.000	0.000	0.000	0.000
43	B	43	PRO	0	0.017	0.000	25.808	-0.017	-0.017	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.027	-0.009	28.286	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.855	0.917	27.726	-0.057	-0.057	0.000	0.000	0.000	0.000
46	B	46	GLY	0	-0.005	0.017	26.400	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	47	LEU	0	-0.015	-0.030	19.902	0.017	0.017	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.730	-0.832	23.372	0.020	0.020	0.000	0.000	0.000	0.000
49	B	49	TRP	0	0.015	-0.009	19.475	0.028	0.028	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.014	-0.014	21.825	0.002	0.002	0.000	0.000	0.000	0.000
51	B	51	GLY	0	0.061	0.014	21.876	0.000	0.000	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.719	0.877	18.993	0.188	0.188	0.000	0.000	0.000	0.000
53	B	53	THR	0	-0.002	-0.005	18.833	0.004	0.004	0.000	0.000	0.000	0.000
54	B	54	TYR	0	-0.021	-0.050	18.264	-0.051	-0.051	0.000	0.000	0.000	0.000
55	B	55	TYR	0	0.018	0.021	18.687	0.041	0.041	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.815	0.887	16.795	0.322	0.322	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.001	0.002	22.554	0.012	0.012	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.907	0.958	24.428	0.128	0.128	0.000	0.000	0.000	0.000
59	B	59	TRP	0	0.031	0.022	18.321	-0.021	-0.021	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.010	0.001	23.160	0.023	0.023	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.036	0.020	22.851	-0.027	-0.027	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.738	-0.808	23.856	-0.136	-0.136	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.026	-0.009	24.357	0.007	0.007	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.042	0.032	26.184	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	65	VAL	0	0.044	0.004	27.777	0.010	0.010	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.065	-0.029	29.250	0.003	0.003	0.000	0.000	0.000	0.000
67	B	67	VAL	0	0.007	-0.004	26.844	0.009	0.009	0.000	0.000	0.000	0.000
68	B	68	GLN	0	-0.006	0.000	30.014	0.004	0.004	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.009	-0.003	30.951	0.001	0.001	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.818	0.889	31.397	-0.056	-0.056	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.027	0.015	24.421	0.012	0.012	0.000	0.000	0.000	0.000
72	B	72	THR	0	-0.025	-0.010	26.103	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	ILE	0	-0.016	0.001	20.492	0.018	0.018	0.000	0.000	0.000	0.000
74	B	74	ASN	0	0.013	0.016	22.287	-0.037	-0.037	0.000	0.000	0.000	0.000
75	B	75	PRO	0	0.026	0.017	19.277	0.029	0.029	0.000	0.000	0.000	0.000
76	B	76	ASP	-1	-0.741	-0.835	18.631	0.095	0.095	0.000	0.000	0.000	0.000
77	B	77	THR	0	0.049	0.002	17.818	0.018	0.018	0.000	0.000	0.000	0.000
78	B	78	SER	0	-0.082	-0.043	18.063	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.831	0.887	17.043	-0.105	-0.105	0.000	0.000	0.000	0.000
80	B	80	ASN	0	-0.038	-0.019	11.134	0.045	0.045	0.000	0.000	0.000	0.000
81	B	81	GLN	0	0.005	0.003	13.043	0.090	0.090	0.000	0.000	0.000	0.000
82	B	82	PHE	0	0.002	-0.013	13.343	-0.084	-0.084	0.000	0.000	0.000	0.000
83	B	83	SER	0	0.002	-0.013	17.289	0.066	0.066	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.018	-0.002	20.068	-0.044	-0.044	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.040	-0.030	22.209	0.015	0.015	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.014	0.001	25.862	-0.019	-0.019	0.000	0.000	0.000	0.000
87	B	87	ASN	0	0.017	0.002	28.445	0.018	0.018	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.004	-0.002	32.014	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.042	-0.002	29.378	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	90	THR	0	0.006	-0.022	32.714	0.000	0.000	0.000	0.000	0.000	0.000
91	B	91	PRO	0	0.029	0.010	32.349	0.007	0.007	0.000	0.000	0.000	0.000
92	B	92	GLU	-1	-0.804	-0.880	31.728	0.072	0.072	0.000	0.000	0.000	0.000
93	B	93	ASP	-1	-0.757	-0.843	28.745	0.070	0.070	0.000	0.000	0.000	0.000
94	B	94	THR	0	-0.044	-0.014	27.370	0.020	0.020	0.000	0.000	0.000	0.000
95	B	95	ALA	0	-0.052	-0.021	24.102	-0.016	-0.016	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.008	0.004	18.436	0.027	0.027	0.000	0.000	0.000	0.000
97	B	97	TYR	0	0.022	-0.012	19.750	-0.048	-0.048	0.000	0.000	0.000	0.000
98	B	98	TYR	0	0.008	-0.009	14.521	0.082	0.082	0.000	0.000	0.000	0.000
99	B	100	ALA	0	0.040	0.003	11.658	0.059	0.059	0.000	0.000	0.000	0.000
100	B	101	ARG	1	0.800	0.877	7.645	1.277	1.277	0.000	0.000	0.000	0.000
101	B	102	GLY	0	0.033	0.005	11.669	0.038	0.038	0.000	0.000	0.000	0.000
102	B	103	ILE	0	-0.008	0.010	14.023	-0.044	-0.044	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.018	-0.004	16.337	0.042	0.042	0.000	0.000	0.000	0.000
104	B	105	PHE	0	-0.003	-0.005	19.587	0.025	0.025	0.000	0.000	0.000	0.000
105	B	106	SER	0	0.035	0.015	19.020	0.014	0.014	0.000	0.000	0.000	0.000
106	B	107	TYR	0	-0.069	-0.046	20.157	0.009	0.009	0.000	0.000	0.000	0.000
107	B	108	ALA	0	0.021	0.032	16.774	0.017	0.017	0.000	0.000	0.000	0.000
108	B	109	MET	0	-0.009	-0.018	13.864	-0.010	-0.010	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.836	-0.897	9.687	-0.918	-0.918	0.000	0.000	0.000	0.000
110	B	111	VAL	0	-0.009	0.010	5.568	-0.122	-0.122	0.000	0.000	0.000	0.000
111	B	112	TRP	0	0.015	-0.004	8.517	0.145	0.145	0.000	0.000	0.000	0.000
112	B	113	GLY	0	0.051	0.017	8.872	0.190	0.190	0.000	0.000	0.000	0.000
113	B	114	GLN	0	-0.051	-0.028	9.950	0.095	0.095	0.000	0.000	0.000	0.000
114	B	115	GLY	0	0.045	0.031	11.392	-0.131	-0.131	0.000	0.000	0.000	0.000
115	B	116	THR	0	-0.071	-0.052	15.114	0.102	0.102	0.000	0.000	0.000	0.000
116	B	117	THR	0	0.001	0.005	17.927	-0.052	-0.052	0.000	0.000	0.000	0.000
117	B	118	VAL	0	-0.021	0.005	21.359	0.019	0.019	0.000	0.000	0.000	0.000
118	B	119	THR	0	-0.009	-0.009	24.192	-0.030	-0.030	0.000	0.000	0.000	0.000
119	B	120	VAL	0	0.020	0.010	27.721	0.006	0.006	0.000	0.000	0.000	0.000
120	B	121	SER	0	0.001	-0.022	30.686	-0.014	-0.014	0.000	0.000	0.000	0.000
121	B	122	SER	0	0.047	0.007	33.591	0.008	0.008	0.000	0.000	0.000	0.000
122	B	123	ALA	0	-0.003	0.032	35.292	0.000	0.000	0.000	0.000	0.000	0.000
123	B	124	SER	0	0.029	-0.001	35.272	0.007	0.007	0.000	0.000	0.000	0.000
124	B	125	THR	0	-0.025	-0.017	35.385	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.835	0.924	36.768	-0.104	-0.104	0.000	0.000	0.000	0.000
126	B	127	GLY	0	0.081	0.046	37.883	0.006	0.006	0.000	0.000	0.000	0.000
127	B	128	PRO	0	-0.027	-0.014	37.979	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	129	SER	0	-0.032	-0.012	40.157	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	130	VAL	0	0.018	0.013	41.186	0.000	0.000	0.000	0.000	0.000	0.000
130	B	131	PHE	0	-0.008	-0.011	43.658	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	132	PRO	0	0.021	0.017	44.571	0.002	0.002	0.000	0.000	0.000	0.000
132	B	133	LEU	0	-0.036	-0.016	41.567	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	134	ALA	0	0.029	0.008	45.858	0.000	0.000	0.000	0.000	0.000	0.000
134	B	135	PRO	0	0.023	0.029	48.365	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.031	-0.033	49.480	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	137	SER	0	0.056	0.036	50.994	0.001	0.001	0.000	0.000	0.000	0.000
137	B	138	LYS	1	0.945	0.964	49.187	-0.035	-0.035	0.000	0.000	0.000	0.000
138	B	139	SER	0	-0.044	-0.016	46.279	0.000	0.000	0.000	0.000	0.000	0.000
139	B	140	THR	0	-0.017	-0.025	47.228	0.002	0.002	0.000	0.000	0.000	0.000
140	B	141	SER	0	-0.006	-0.002	46.886	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	142	GLY	0	0.057	0.032	48.557	0.001	0.001	0.000	0.000	0.000	0.000
142	B	143	GLY	0	0.011	0.001	50.400	0.001	0.001	0.000	0.000	0.000	0.000
143	B	144	THR	0	-0.015	0.007	44.393	0.002	0.002	0.000	0.000	0.000	0.000
144	B	145	ALA	0	0.025	0.010	47.067	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	146	ALA	0	-0.005	0.021	42.933	0.002	0.002	0.000	0.000	0.000	0.000
146	B	147	LEU	0	0.007	0.016	43.812	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	148	GLY	0	0.070	0.013	41.991	0.003	0.003	0.000	0.000	0.000	0.000
148	B	149	CYS	0	-0.091	-0.010	40.668	0.003	0.003	0.000	0.000	0.000	0.000
149	B	150	LEU	0	0.040	0.039	39.811	0.004	0.004	0.000	0.000	0.000	0.000
150	B	151	VAL	0	-0.030	-0.029	37.298	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	152	LYS	1	0.879	0.902	38.110	-0.070	-0.070	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.815	-0.883	39.073	0.083	0.083	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.017	-0.018	31.936	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	155	PHE	0	0.022	0.014	31.636	0.004	0.004	0.000	0.000	0.000	0.000
155	B	156	PRO	0	0.029	0.023	29.728	-0.007	-0.007	0.000	0.000	0.000	0.000
156	B	157	GLU	-1	-0.760	-0.870	28.011	0.166	0.166	0.000	0.000	0.000	0.000
157	B	158	PRO	0	-0.033	-0.010	27.443	0.010	0.010	0.000	0.000	0.000	0.000
158	B	159	VAL	0	-0.002	-0.010	29.542	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	160	THR	0	-0.053	-0.021	30.095	0.010	0.010	0.000	0.000	0.000	0.000
160	B	161	VAL	0	-0.008	-0.023	32.665	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	162	SER	0	-0.002	0.013	34.602	0.004	0.004	0.000	0.000	0.000	0.000
162	B	163	TRP	0	0.031	0.002	36.914	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	164	ASN	0	0.010	-0.008	40.272	0.002	0.002	0.000	0.000	0.000	0.000
164	B	165	SER	0	-0.024	-0.020	40.966	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	166	GLY	0	0.012	0.014	37.970	0.005	0.005	0.000	0.000	0.000	0.000
166	B	167	ALA	0	-0.035	-0.009	38.755	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	168	LEU	0	-0.035	-0.009	40.366	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	169	THR	0	0.017	-0.003	35.192	0.003	0.003	0.000	0.000	0.000	0.000
169	B	170	SER	0	0.032	0.009	36.184	0.000	0.000	0.000	0.000	0.000	0.000
170	B	171	GLY	0	0.049	0.024	37.359	0.000	0.000	0.000	0.000	0.000	0.000
171	B	172	VAL	0	-0.043	-0.014	35.170	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	173	HIS	0	-0.021	-0.007	31.234	0.003	0.003	0.000	0.000	0.000	0.000
173	B	174	THR	0	-0.013	-0.004	32.202	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	175	PHE	0	0.002	0.008	31.155	0.005	0.005	0.000	0.000	0.000	0.000
175	B	176	PRO	0	0.040	0.006	27.479	0.007	0.007	0.000	0.000	0.000	0.000
176	B	177	ALA	0	-0.016	0.009	29.493	-0.012	-0.012	0.000	0.000	0.000	0.000
177	B	178	VAL	0	-0.016	-0.010	30.284	0.000	0.000	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.020	-0.008	30.459	0.001	0.001	0.000	0.000	0.000	0.000
179	B	180	GLN	0	-0.027	-0.018	33.049	-0.014	-0.014	0.000	0.000	0.000	0.000
180	B	181	SER	0	0.045	0.009	36.299	0.006	0.006	0.000	0.000	0.000	0.000
181	B	182	SER	0	-0.004	0.001	38.277	0.001	0.001	0.000	0.000	0.000	0.000
182	B	183	GLY	0	0.024	0.022	35.448	0.002	0.002	0.000	0.000	0.000	0.000
183	B	184	LEU	0	-0.028	-0.004	35.076	0.011	0.011	0.000	0.000	0.000	0.000
184	B	185	TYR	0	0.045	0.021	28.596	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	186	SER	0	-0.020	-0.016	34.541	-0.010	-0.010	0.000	0.000	0.000	0.000
186	B	187	LEU	0	0.057	0.046	32.183	0.001	0.001	0.000	0.000	0.000	0.000
187	B	188	SER	0	-0.009	-0.022	35.188	-0.010	-0.010	0.000	0.000	0.000	0.000
188	B	189	SER	0	-0.002	0.003	35.444	0.003	0.003	0.000	0.000	0.000	0.000
189	B	190	VAL	0	-0.013	-0.011	37.110	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	191	VAL	0	0.028	0.016	38.157	0.004	0.004	0.000	0.000	0.000	0.000
191	B	192	THR	0	-0.055	-0.034	40.290	-0.005	-0.005	0.000	0.000	0.000	0.000
192	B	193	VAL	0	0.029	0.010	42.428	0.002	0.002	0.000	0.000	0.000	0.000
193	B	194	PRO	0	0.075	0.031	45.308	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	195	SER	0	-0.010	0.008	48.627	0.002	0.002	0.000	0.000	0.000	0.000
195	B	196	SER	0	0.023	0.004	50.972	0.001	0.001	0.000	0.000	0.000	0.000
196	B	197	SER	0	-0.012	-0.010	49.719	0.001	0.001	0.000	0.000	0.000	0.000
197	B	198	LEU	0	-0.008	-0.012	49.052	0.002	0.002	0.000	0.000	0.000	0.000
198	B	199	GLY	0	-0.010	0.011	52.500	0.001	0.001	0.000	0.000	0.000	0.000
199	B	200	THR	0	-0.038	-0.023	54.372	0.000	0.000	0.000	0.000	0.000	0.000
200	B	201	GLN	0	-0.033	-0.011	48.602	0.000	0.000	0.000	0.000	0.000	0.000
201	B	202	THR	0	0.001	0.002	49.360	0.000	0.000	0.000	0.000	0.000	0.000
202	B	203	TYR	0	0.023	-0.002	45.302	0.003	0.003	0.000	0.000	0.000	0.000
203	B	204	ILE	0	0.009	-0.013	44.410	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	206	ASN	0	-0.007	-0.019	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	207	VAL	0	0.039	0.018	37.446	0.007	0.007	0.000	0.000	0.000	0.000
206	B	208	ASN	0	-0.012	-0.018	35.368	-0.005	-0.005	0.000	0.000	0.000	0.000
207	B	209	HIS	0	0.009	0.009	33.488	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	210	LYS	1	1.014	0.999	30.540	-0.203	-0.203	0.000	0.000	0.000	0.000
209	B	211	PRO	0	0.005	0.017	30.743	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	212	SER	0	-0.004	-0.032	33.312	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	213	ASN	0	-0.055	-0.023	36.403	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	214	THR	0	0.027	0.028	38.025	-0.010	-0.010	0.000	0.000	0.000	0.000
213	B	215	LYS	1	0.841	0.904	38.549	-0.096	-0.096	0.000	0.000	0.000	0.000
214	B	216	VAL	0	-0.015	-0.007	40.933	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	217	ASP	-1	-0.788	-0.871	42.248	0.095	0.095	0.000	0.000	0.000	0.000
216	B	218	LYS	1	0.886	0.937	44.320	-0.072	-0.072	0.000	0.000	0.000	0.000
217	B	219	LYS	1	0.856	0.925	45.676	-0.049	-0.049	0.000	0.000	0.000	0.000
218	B	220	VAL	0	-0.058	-0.027	45.051	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	221	GLU	-1	-0.814	-0.892	48.370	0.048	0.048	0.000	0.000	0.000	0.000
220	B	222	PRO	0	0.024	0.003	51.456	0.000	0.000	0.000	0.000	0.000	0.000
221	B	223	LYS	1	0.944	0.990	53.018	-0.033	-0.033	0.000	0.000	0.000	0.000

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