FMO DATABASE

FMODB ID: 39GVL

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:

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2244292.882204
FMO2-HF: Nuclear repulsion	2160773.243428
FMO2-HF: Total energy	-83519.638776
FMO2-MP2: Total energy	-83764.990926

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.
-16.891	-19.828	14.395	-5.55	-5.909	0.043

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 : 0.011 / q_NPA : -0.003

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	-0.080	-0.045	1.745	-16.052	-19.235	14.398	-5.479	-5.736	0.043
4	B	4	LEU	0	0.070	0.011	4.546	-0.570	-0.490	-0.001	-0.021	-0.059	0.000
5	B	5	GLN	0	-0.004	0.000	8.302	0.275	0.275	0.000	0.000	0.000	0.000
6	B	6	GLN	0	0.074	0.026	10.429	-0.327	-0.327	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.014	-0.004	13.843	0.093	0.093	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.036	0.009	16.928	-0.079	-0.079	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.046	-0.024	20.712	0.020	0.020	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.100	0.056	23.101	-0.013	-0.013	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.083	-0.031	23.691	-0.022	-0.022	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.000	0.004	26.720	0.008	0.008	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.940	0.980	29.503	-0.092	-0.092	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.050	0.013	33.230	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.089	-0.042	35.023	0.005	0.005	0.000	0.000	0.000	0.000
16	B	16	GLN	0	0.018	0.003	32.287	0.005	0.005	0.000	0.000	0.000	0.000
17	B	17	THR	0	0.012	0.003	28.322	-0.010	-0.010	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.010	0.016	23.344	0.017	0.017	0.000	0.000	0.000	0.000
19	B	19	SER	0	-0.029	-0.032	24.308	-0.021	-0.021	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.004	0.009	18.916	0.026	0.026	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.070	-0.042	16.165	-0.040	-0.040	0.000	0.000	0.000	0.000
22	B	22	CYS	-1	-0.809	-0.889	12.248	0.035	0.035	0.000	0.000	0.000	0.000
23	B	23	ALA	0	-0.008	-0.015	12.103	-0.096	-0.096	0.000	0.000	0.000	0.000
24	B	24	ILE	0	0.008	0.018	8.565	0.162	0.162	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.043	-0.015	5.985	0.351	0.351	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.031	-0.001	3.861	-1.142	-1.112	-0.001	-0.044	0.015	0.000
27	B	27	ASP	-1	-0.817	-0.908	4.718	-0.053	0.083	-0.001	-0.006	-0.129	0.000
28	B	28	SER	0	-0.022	-0.006	7.843	0.077	0.077	0.000	0.000	0.000	0.000
29	B	29	VAL	0	0.075	0.028	11.493	-0.064	-0.064	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.070	-0.049	14.262	0.004	0.004	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.014	0.015	11.612	0.045	0.045	0.000	0.000	0.000	0.000
32	B	32	ASN	0	0.004	-0.017	14.107	-0.033	-0.033	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.048	-0.030	12.328	-0.013	-0.013	0.000	0.000	0.000	0.000
34	B	34	ALA	0	0.022	0.032	11.593	-0.057	-0.057	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.069	-0.048	13.512	0.102	0.102	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.018	0.021	9.061	-0.141	-0.141	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.002	-0.016	15.270	0.140	0.140	0.000	0.000	0.000	0.000
38	B	38	TRP	0	0.063	0.035	16.284	-0.021	-0.021	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.028	-0.013	16.067	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.783	0.897	18.855	0.114	0.114	0.000	0.000	0.000	0.000
41	B	41	GLN	0	0.042	0.019	18.979	-0.030	-0.030	0.000	0.000	0.000	0.000
42	B	42	SER	0	0.027	0.017	21.765	0.032	0.032	0.000	0.000	0.000	0.000
43	B	43	PRO	0	-0.001	0.014	24.789	-0.024	-0.024	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.047	-0.042	26.678	0.016	0.016	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.953	0.981	27.437	0.090	0.090	0.000	0.000	0.000	0.000
46	B	46	GLY	0	-0.009	0.014	24.658	-0.015	-0.015	0.000	0.000	0.000	0.000
47	B	47	LEU	0	-0.031	-0.028	18.648	0.013	0.013	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.820	-0.921	22.464	-0.124	-0.124	0.000	0.000	0.000	0.000
49	B	49	TRP	0	-0.016	-0.009	20.001	0.028	0.028	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.011	-0.003	21.932	0.030	0.030	0.000	0.000	0.000	0.000
51	B	51	GLY	0	0.043	0.002	22.014	0.026	0.026	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.764	0.905	18.835	0.285	0.285	0.000	0.000	0.000	0.000
53	B	53	THR	0	-0.013	-0.009	18.272	0.039	0.039	0.000	0.000	0.000	0.000
54	B	54	TYR	0	-0.005	-0.029	18.067	-0.051	-0.051	0.000	0.000	0.000	0.000
55	B	55	TYR	0	0.027	0.025	18.419	0.034	0.034	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.850	0.922	16.685	0.257	0.257	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.016	-0.006	22.287	0.005	0.005	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.953	0.986	24.011	0.093	0.093	0.000	0.000	0.000	0.000
59	B	59	TRP	0	0.031	0.011	17.932	-0.014	-0.014	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.039	-0.015	22.840	0.019	0.019	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.035	0.026	22.523	-0.027	-0.027	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.805	-0.877	23.563	-0.197	-0.197	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.019	-0.020	24.343	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.042	0.036	26.592	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	65	VAL	0	0.034	-0.007	28.121	0.015	0.015	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.073	-0.033	29.499	0.011	0.011	0.000	0.000	0.000	0.000
67	B	67	VAL	0	0.018	0.011	26.988	0.012	0.012	0.000	0.000	0.000	0.000
68	B	68	GLN	0	0.000	0.003	29.987	0.004	0.004	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.038	-0.025	30.989	0.007	0.007	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.814	0.903	30.453	0.037	0.037	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.011	0.012	24.275	0.010	0.010	0.000	0.000	0.000	0.000
72	B	72	THR	0	-0.020	0.008	25.387	0.002	0.002	0.000	0.000	0.000	0.000
73	B	73	ILE	0	-0.005	0.010	20.197	0.007	0.007	0.000	0.000	0.000	0.000
74	B	74	ASN	0	-0.007	-0.010	21.920	-0.020	-0.020	0.000	0.000	0.000	0.000
75	B	75	PRO	0	0.010	0.001	18.951	0.016	0.016	0.000	0.000	0.000	0.000
76	B	76	ASP	-1	-0.847	-0.920	18.432	0.132	0.132	0.000	0.000	0.000	0.000
77	B	77	THR	0	0.000	-0.024	17.519	0.003	0.003	0.000	0.000	0.000	0.000
78	B	78	SER	0	-0.056	-0.014	17.539	0.018	0.018	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.914	0.956	16.967	-0.185	-0.185	0.000	0.000	0.000	0.000
80	B	80	ASN	0	-0.036	0.003	10.610	0.034	0.034	0.000	0.000	0.000	0.000
81	B	81	GLN	0	0.039	0.024	12.821	0.037	0.037	0.000	0.000	0.000	0.000
82	B	82	PHE	0	0.023	-0.004	12.833	-0.022	-0.022	0.000	0.000	0.000	0.000
83	B	83	SER	0	0.014	0.003	17.011	0.056	0.056	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.003	0.009	19.746	-0.042	-0.042	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.044	-0.033	21.898	0.023	0.023	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.035	0.010	25.455	-0.022	-0.022	0.000	0.000	0.000	0.000
87	B	87	ASN	0	0.001	0.014	28.073	0.022	0.022	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.016	-0.017	31.576	-0.009	-0.009	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.023	0.003	28.952	-0.008	-0.008	0.000	0.000	0.000	0.000
90	B	90	THR	0	0.024	-0.009	32.269	0.005	0.005	0.000	0.000	0.000	0.000
91	B	91	PRO	0	0.030	0.000	31.724	0.001	0.001	0.000	0.000	0.000	0.000
92	B	92	GLU	-1	-0.886	-0.936	31.151	-0.022	-0.022	0.000	0.000	0.000	0.000
93	B	93	ASP	-1	-0.768	-0.852	28.158	-0.041	-0.041	0.000	0.000	0.000	0.000
94	B	94	THR	0	-0.013	0.025	26.543	0.012	0.012	0.000	0.000	0.000	0.000
95	B	95	ALA	0	-0.049	-0.022	23.162	-0.021	-0.021	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.009	-0.003	17.278	0.040	0.040	0.000	0.000	0.000	0.000
97	B	97	TYR	0	-0.001	-0.031	18.992	-0.064	-0.064	0.000	0.000	0.000	0.000
98	B	98	TYR	0	-0.020	-0.017	13.511	0.069	0.069	0.000	0.000	0.000	0.000
99	B	99	CYS	-1	-0.890	-0.912	12.793	-0.091	-0.091	0.000	0.000	0.000	0.000
100	B	100	ALA	0	0.054	-0.004	11.946	-0.113	-0.113	0.000	0.000	0.000	0.000
101	B	101	ARG	1	0.777	0.888	6.680	1.387	1.387	0.000	0.000	0.000	0.000
102	B	102	GLY	0	0.041	-0.008	11.633	-0.106	-0.106	0.000	0.000	0.000	0.000
103	B	103	ILE	0	0.008	0.018	13.724	0.047	0.047	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.006	-0.018	15.807	0.036	0.036	0.000	0.000	0.000	0.000
105	B	105	PHE	0	-0.016	-0.004	18.989	0.015	0.015	0.000	0.000	0.000	0.000
106	B	106	SER	0	0.030	0.007	18.742	0.022	0.022	0.000	0.000	0.000	0.000
107	B	107	TYR	0	-0.037	-0.017	20.094	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	108	ALA	0	0.013	0.028	16.444	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	109	MET	0	-0.015	-0.008	13.942	0.046	0.046	0.000	0.000	0.000	0.000
110	B	110	ASP	-1	-0.881	-0.899	9.861	-1.321	-1.321	0.000	0.000	0.000	0.000
111	B	111	VAL	0	-0.012	-0.012	6.179	-0.389	-0.389	0.000	0.000	0.000	0.000
112	B	112	TRP	0	-0.009	-0.014	8.752	0.480	0.480	0.000	0.000	0.000	0.000
113	B	113	GLY	0	0.101	0.058	8.304	-0.170	-0.170	0.000	0.000	0.000	0.000
114	B	114	GLN	0	-0.069	-0.039	9.399	0.193	0.193	0.000	0.000	0.000	0.000
115	B	115	GLY	0	-0.006	0.002	10.822	-0.067	-0.067	0.000	0.000	0.000	0.000
116	B	116	THR	0	-0.025	-0.010	14.520	0.128	0.128	0.000	0.000	0.000	0.000
117	B	117	THR	0	-0.019	-0.016	17.591	-0.059	-0.059	0.000	0.000	0.000	0.000
118	B	118	VAL	0	-0.006	0.011	20.930	0.031	0.031	0.000	0.000	0.000	0.000
119	B	119	THR	0	-0.018	-0.024	23.886	-0.029	-0.029	0.000	0.000	0.000	0.000
120	B	120	VAL	0	0.008	0.006	27.287	0.012	0.012	0.000	0.000	0.000	0.000
121	B	121	SER	0	0.010	-0.018	30.420	-0.010	-0.010	0.000	0.000	0.000	0.000
122	B	122	SER	0	-0.023	-0.020	33.407	0.008	0.008	0.000	0.000	0.000	0.000
123	B	123	ALA	0	-0.014	0.008	35.103	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	SER	0	-0.034	-0.020	34.937	0.008	0.008	0.000	0.000	0.000	0.000
125	B	125	THR	0	-0.010	-0.029	35.145	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	126	LYS	1	0.910	0.976	36.474	-0.057	-0.057	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.063	0.038	37.614	0.003	0.003	0.000	0.000	0.000	0.000
128	B	128	PRO	0	-0.061	-0.021	37.933	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	129	SER	0	-0.015	-0.007	39.874	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	130	VAL	0	-0.002	0.002	40.782	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	131	PHE	0	0.000	-0.009	43.151	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.007	0.006	44.044	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	LEU	0	-0.035	-0.017	41.038	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	134	ALA	0	0.037	0.016	45.364	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	PRO	0	0.053	0.046	47.867	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	136	SER	0	-0.031	-0.023	48.873	0.000	0.000	0.000	0.000	0.000	0.000
137	B	137	SER	0	0.057	0.025	50.690	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.923	0.942	49.304	0.008	0.008	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.028	0.007	45.703	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	140	THR	0	0.001	-0.020	46.493	0.002	0.002	0.000	0.000	0.000	0.000
141	B	141	SER	0	-0.021	-0.006	46.100	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	142	GLY	0	0.033	0.022	47.904	0.001	0.001	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.017	-0.001	49.532	0.002	0.002	0.000	0.000	0.000	0.000
144	B	144	THR	0	-0.024	-0.005	43.866	0.003	0.003	0.000	0.000	0.000	0.000
145	B	145	ALA	0	-0.001	0.004	46.859	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	146	ALA	0	0.035	0.031	42.506	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	LEU	0	0.007	0.007	43.154	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	GLY	0	0.026	-0.018	41.472	0.000	0.000	0.000	0.000	0.000	0.000
149	B	149	CYS	0	-0.085	-0.011	40.387	0.005	0.005	0.000	0.000	0.000	0.000
150	B	150	LEU	0	0.029	0.024	39.072	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	VAL	0	-0.023	-0.019	36.615	0.003	0.003	0.000	0.000	0.000	0.000
152	B	152	LYS	1	0.952	0.960	37.668	-0.016	-0.016	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.839	-0.915	38.282	0.033	0.033	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.034	0.014	31.914	0.004	0.004	0.000	0.000	0.000	0.000
155	B	155	PHE	0	0.010	0.005	31.095	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	156	PRO	0	0.025	0.026	29.479	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	157	GLU	-1	-0.877	-0.943	26.985	0.086	0.086	0.000	0.000	0.000	0.000
158	B	158	PRO	0	-0.003	-0.006	27.465	0.013	0.013	0.000	0.000	0.000	0.000
159	B	159	VAL	0	0.024	-0.001	29.485	0.001	0.001	0.000	0.000	0.000	0.000
160	B	160	THR	0	-0.025	-0.011	29.947	0.004	0.004	0.000	0.000	0.000	0.000
161	B	161	VAL	0	-0.022	-0.022	32.625	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	SER	0	-0.029	0.000	34.637	0.003	0.003	0.000	0.000	0.000	0.000
163	B	163	TRP	0	0.025	0.005	37.104	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	164	ASN	0	0.012	-0.017	40.343	0.002	0.002	0.000	0.000	0.000	0.000
165	B	165	SER	0	-0.024	-0.020	40.807	0.001	0.001	0.000	0.000	0.000	0.000
166	B	166	GLY	0	-0.013	-0.007	38.171	0.006	0.006	0.000	0.000	0.000	0.000
167	B	167	ALA	0	-0.006	0.015	38.948	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.044	-0.007	40.875	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	169	THR	0	0.010	-0.010	35.503	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	SER	0	0.005	-0.006	36.420	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	171	GLY	0	0.057	0.027	36.908	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.044	-0.019	34.684	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	173	HIS	0	-0.007	0.003	30.601	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	174	THR	0	-0.009	-0.005	31.683	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	175	PHE	0	-0.022	0.001	30.686	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	176	PRO	0	0.057	0.025	26.872	0.012	0.012	0.000	0.000	0.000	0.000
177	B	177	ALA	0	-0.020	0.002	28.938	-0.009	-0.009	0.000	0.000	0.000	0.000
178	B	178	VAL	0	-0.017	-0.014	29.572	-0.008	-0.008	0.000	0.000	0.000	0.000
179	B	179	LEU	0	-0.007	0.011	29.708	0.010	0.010	0.000	0.000	0.000	0.000
180	B	180	GLN	0	-0.071	-0.063	32.370	-0.014	-0.014	0.000	0.000	0.000	0.000
181	B	181	SER	0	0.040	0.010	35.475	0.005	0.005	0.000	0.000	0.000	0.000
182	B	182	SER	0	0.007	-0.004	37.426	0.002	0.002	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.020	0.027	34.616	0.005	0.005	0.000	0.000	0.000	0.000
184	B	184	LEU	0	-0.033	-0.001	34.668	0.011	0.011	0.000	0.000	0.000	0.000
185	B	185	TYR	0	0.057	0.023	27.893	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	186	SER	0	-0.004	-0.010	34.054	0.002	0.002	0.000	0.000	0.000	0.000
187	B	187	LEU	0	0.011	0.032	31.668	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.003	0.002	34.757	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	189	SER	0	-0.014	-0.032	34.922	0.000	0.000	0.000	0.000	0.000	0.000
190	B	190	VAL	0	-0.002	-0.003	36.627	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	191	VAL	0	0.014	0.023	37.762	0.003	0.003	0.000	0.000	0.000	0.000
192	B	192	THR	0	0.010	0.004	40.164	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	193	VAL	0	0.007	0.007	42.243	0.002	0.002	0.000	0.000	0.000	0.000
194	B	194	PRO	0	0.067	0.033	45.279	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	195	SER	0	0.012	-0.001	48.533	0.003	0.003	0.000	0.000	0.000	0.000
196	B	196	SER	0	0.013	-0.005	50.854	0.001	0.001	0.000	0.000	0.000	0.000
197	B	197	SER	0	0.007	0.015	49.720	0.002	0.002	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.004	-0.001	48.862	0.002	0.002	0.000	0.000	0.000	0.000
199	B	199	GLY	0	-0.044	-0.015	52.386	0.001	0.001	0.000	0.000	0.000	0.000
200	B	200	THR	0	-0.014	-0.010	54.312	0.001	0.001	0.000	0.000	0.000	0.000
201	B	201	GLN	0	-0.003	0.016	48.527	0.001	0.001	0.000	0.000	0.000	0.000
202	B	202	THR	0	-0.039	-0.008	48.932	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	203	TYR	0	0.029	-0.012	45.126	0.002	0.002	0.000	0.000	0.000	0.000
204	B	204	ILE	0	0.013	0.000	44.324	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	206	ASN	0	0.005	-0.001	39.340	0.000	0.000	0.000	0.000	0.000	0.000
206	B	207	VAL	0	0.046	0.013	37.224	0.003	0.003	0.000	0.000	0.000	0.000
207	B	208	ASN	0	-0.042	-0.028	34.918	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	209	HIS	0	0.061	0.057	33.457	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	210	LYS	1	1.002	0.984	31.137	-0.166	-0.166	0.000	0.000	0.000	0.000
210	B	211	PRO	0	0.004	0.019	30.896	0.000	0.000	0.000	0.000	0.000	0.000
211	B	212	SER	0	-0.017	-0.032	33.548	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	213	ASN	0	-0.047	-0.007	36.606	0.000	0.000	0.000	0.000	0.000	0.000
213	B	214	THR	0	0.027	0.009	38.148	-0.009	-0.009	0.000	0.000	0.000	0.000
214	B	215	LYS	1	0.831	0.889	38.698	-0.071	-0.071	0.000	0.000	0.000	0.000
215	B	216	VAL	0	0.012	0.012	40.884	-0.004	-0.004	0.000	0.000	0.000	0.000
216	B	217	ASP	-1	-0.798	-0.874	42.052	0.065	0.065	0.000	0.000	0.000	0.000
217	B	218	LYS	1	0.906	0.951	44.361	-0.035	-0.035	0.000	0.000	0.000	0.000
218	B	219	LYS	1	0.895	0.939	45.700	-0.024	-0.024	0.000	0.000	0.000	0.000
219	B	220	VAL	0	-0.054	-0.027	44.734	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	221	GLU	-1	-0.862	-0.923	48.082	0.020	0.020	0.000	0.000	0.000	0.000
221	B	222	PRO	0	0.002	-0.008	51.278	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	223	LYS	1	0.946	0.989	52.229	0.004	0.004	0.000	0.000	0.000	0.000

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