FMO DATABASE

FMODB ID: LZR39

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2245188.01821
FMO2-HF: Nuclear repulsion	2161666.944051
FMO2-HF: Total energy	-83521.074159
FMO2-MP2: Total energy	-83766.219657

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.
-15.031	-14.211	8.37	-4.246	-4.942	0.041

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 : 0.048 / q_NPA : 0.029

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	-0.031	-0.015	1.874	-12.749	-12.128	8.373	-4.189	-4.805	0.041
4	B	4	LEU	0	-0.017	-0.011	5.359	-0.958	-0.919	-0.001	-0.005	-0.032	0.000
5	B	5	GLN	0	0.015	0.004	8.532	0.154	0.154	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.005	-0.017	10.609	-0.283	-0.283	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.014	0.008	14.066	0.059	0.059	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.043	0.015	17.123	-0.069	-0.069	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.021	-0.008	20.919	0.023	0.023	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.089	0.047	23.382	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.085	-0.028	23.966	-0.017	-0.017	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.012	-0.005	27.014	0.004	0.004	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.871	0.939	29.770	-0.101	-0.101	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.048	0.010	33.497	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.076	-0.035	35.300	0.001	0.001	0.000	0.000	0.000	0.000
16	B	16	GLN	0	0.019	0.013	32.464	0.004	0.004	0.000	0.000	0.000	0.000
17	B	17	THR	0	0.009	-0.013	28.686	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.014	0.016	23.549	0.014	0.014	0.000	0.000	0.000	0.000
19	B	19	SER	0	0.025	-0.009	24.199	-0.024	-0.024	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.033	-0.003	19.147	0.028	0.028	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.019	-0.015	16.805	-0.063	-0.063	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.074	-0.009	13.106	0.076	0.076	0.000	0.000	0.000	0.000
23	B	23	ALA	0	0.026	0.014	12.510	-0.137	-0.137	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.016	0.003	8.914	0.255	0.255	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.007	0.006	6.031	-0.214	-0.214	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.039	0.008	4.016	-0.770	-0.742	-0.001	-0.040	0.013	0.000
27	B	27	ASP	-1	-0.788	-0.880	4.598	-2.079	-1.947	-0.001	-0.012	-0.118	0.000
28	B	28	SER	0	-0.038	-0.018	7.371	0.386	0.386	0.000	0.000	0.000	0.000
29	B	29	VAL	0	0.063	0.020	11.060	-0.015	-0.015	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.041	-0.029	13.964	0.054	0.054	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.029	0.000	11.217	0.086	0.086	0.000	0.000	0.000	0.000
32	B	32	ASN	0	0.015	-0.006	13.747	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.017	-0.014	12.769	0.018	0.018	0.000	0.000	0.000	0.000
34	B	34	ALA	0	0.001	0.021	11.543	-0.012	-0.012	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.047	-0.022	13.510	0.088	0.088	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.006	0.009	9.076	-0.049	-0.049	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.026	-0.006	15.193	0.094	0.094	0.000	0.000	0.000	0.000
38	B	38	TRP	0	0.034	0.018	16.412	0.033	0.033	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.014	-0.007	16.276	-0.024	-0.024	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.762	0.871	19.606	0.035	0.035	0.000	0.000	0.000	0.000
41	B	41	GLN	0	0.043	0.027	19.574	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	42	SER	0	0.033	0.020	22.669	0.022	0.022	0.000	0.000	0.000	0.000
43	B	43	PRO	0	0.023	0.017	25.636	-0.017	-0.017	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.042	-0.031	27.486	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.885	0.938	27.959	0.011	0.011	0.000	0.000	0.000	0.000
46	B	46	GLY	0	-0.009	0.010	25.552	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	47	LEU	0	-0.036	-0.029	19.469	0.012	0.012	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.737	-0.848	23.266	-0.041	-0.041	0.000	0.000	0.000	0.000
49	B	49	TRP	0	-0.001	-0.011	19.866	0.022	0.022	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.004	-0.006	22.024	0.013	0.013	0.000	0.000	0.000	0.000
51	B	51	GLY	0	0.054	0.010	21.918	0.008	0.008	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.731	0.880	18.828	0.239	0.239	0.000	0.000	0.000	0.000
53	B	53	THR	0	-0.012	-0.008	18.352	0.014	0.014	0.000	0.000	0.000	0.000
54	B	54	TYR	0	-0.020	-0.051	18.096	-0.059	-0.059	0.000	0.000	0.000	0.000
55	B	55	TYR	0	0.020	0.024	18.414	0.044	0.044	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.838	0.901	16.412	0.355	0.355	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.014	-0.004	22.217	0.013	0.013	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.922	0.961	23.753	0.150	0.150	0.000	0.000	0.000	0.000
59	B	59	TRP	0	0.033	0.018	17.582	-0.018	-0.018	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.022	-0.004	22.839	0.029	0.029	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.041	0.024	22.523	-0.035	-0.035	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.759	-0.827	23.550	-0.179	-0.179	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.030	-0.008	24.347	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.042	0.029	26.392	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	65	VAL	0	0.053	0.006	27.995	0.010	0.010	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.050	-0.020	29.763	0.005	0.005	0.000	0.000	0.000	0.000
67	B	67	VAL	0	0.011	0.001	27.163	0.009	0.009	0.000	0.000	0.000	0.000
68	B	68	GLN	0	-0.009	0.004	30.167	0.004	0.004	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.005	-0.009	31.143	0.002	0.002	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.792	0.880	31.359	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.016	0.012	24.555	0.010	0.010	0.000	0.000	0.000	0.000
72	B	72	THR	0	-0.024	-0.003	26.371	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	73	ILE	0	-0.009	0.008	20.827	0.012	0.012	0.000	0.000	0.000	0.000
74	B	74	ASN	0	0.012	0.006	22.678	-0.028	-0.028	0.000	0.000	0.000	0.000
75	B	75	PRO	0	0.018	0.010	19.281	0.018	0.018	0.000	0.000	0.000	0.000
76	B	76	ASP	-1	-0.750	-0.834	18.844	0.038	0.038	0.000	0.000	0.000	0.000
77	B	77	THR	0	0.025	-0.014	17.464	-0.006	-0.006	0.000	0.000	0.000	0.000
78	B	78	SER	0	-0.070	-0.050	17.581	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.839	0.902	17.298	-0.051	-0.051	0.000	0.000	0.000	0.000
80	B	80	ASN	0	-0.036	-0.002	10.546	0.025	0.025	0.000	0.000	0.000	0.000
81	B	81	GLN	0	0.026	0.013	13.302	0.045	0.045	0.000	0.000	0.000	0.000
82	B	82	PHE	0	0.013	-0.001	13.593	-0.052	-0.052	0.000	0.000	0.000	0.000
83	B	83	SER	0	-0.002	-0.010	17.760	0.051	0.051	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.007	0.001	20.509	-0.037	-0.037	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.040	-0.030	22.604	0.016	0.016	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.033	0.014	26.053	-0.018	-0.018	0.000	0.000	0.000	0.000
87	B	87	ASN	0	0.009	0.018	28.557	0.021	0.021	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.015	0.002	32.031	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.037	-0.001	29.304	-0.005	-0.005	0.000	0.000	0.000	0.000
90	B	90	THR	0	0.023	-0.022	32.589	0.002	0.002	0.000	0.000	0.000	0.000
91	B	91	PRO	0	0.027	0.004	32.310	0.005	0.005	0.000	0.000	0.000	0.000
92	B	92	GLU	-1	-0.859	-0.907	31.966	0.022	0.022	0.000	0.000	0.000	0.000
93	B	93	ASP	-1	-0.776	-0.849	28.616	0.014	0.014	0.000	0.000	0.000	0.000
94	B	94	THR	0	-0.003	0.022	27.223	0.015	0.015	0.000	0.000	0.000	0.000
95	B	95	ALA	0	-0.050	-0.018	24.080	-0.016	-0.016	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.003	0.005	18.138	0.027	0.027	0.000	0.000	0.000	0.000
97	B	97	TYR	0	0.008	-0.022	19.717	-0.051	-0.051	0.000	0.000	0.000	0.000
98	B	98	TYR	0	0.018	0.002	14.326	0.073	0.073	0.000	0.000	0.000	0.000
99	B	100	ALA	0	0.059	0.009	11.784	0.017	0.017	0.000	0.000	0.000	0.000
100	B	101	ARG	1	0.765	0.875	7.072	1.503	1.503	0.000	0.000	0.000	0.000
101	B	102	GLY	0	0.039	-0.006	11.639	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	103	ILE	0	0.016	0.019	13.726	-0.037	-0.037	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.000	-0.014	15.809	0.044	0.044	0.000	0.000	0.000	0.000
104	B	105	PHE	0	-0.005	0.002	18.990	0.025	0.025	0.000	0.000	0.000	0.000
105	B	106	SER	0	0.042	0.017	18.697	0.018	0.018	0.000	0.000	0.000	0.000
106	B	107	TYR	0	-0.067	-0.038	20.077	0.006	0.006	0.000	0.000	0.000	0.000
107	B	108	ALA	0	0.016	0.031	16.561	0.012	0.012	0.000	0.000	0.000	0.000
108	B	109	MET	0	-0.017	-0.017	13.966	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.870	-0.914	9.034	-1.146	-1.146	0.000	0.000	0.000	0.000
110	B	111	VAL	0	0.014	0.010	5.909	-0.121	-0.121	0.000	0.000	0.000	0.000
111	B	112	TRP	0	0.012	-0.003	8.700	0.217	0.217	0.000	0.000	0.000	0.000
112	B	113	GLY	0	0.043	0.020	9.285	0.094	0.094	0.000	0.000	0.000	0.000
113	B	114	GLN	0	-0.043	-0.020	10.039	0.094	0.094	0.000	0.000	0.000	0.000
114	B	115	GLY	0	0.019	0.009	11.558	-0.101	-0.101	0.000	0.000	0.000	0.000
115	B	116	THR	0	-0.045	-0.029	15.239	0.090	0.090	0.000	0.000	0.000	0.000
116	B	117	THR	0	-0.002	-0.005	17.950	-0.047	-0.047	0.000	0.000	0.000	0.000
117	B	118	VAL	0	-0.017	0.007	21.470	0.018	0.018	0.000	0.000	0.000	0.000
118	B	119	THR	0	-0.008	-0.015	24.240	-0.022	-0.022	0.000	0.000	0.000	0.000
119	B	120	VAL	0	0.000	-0.004	27.722	0.007	0.007	0.000	0.000	0.000	0.000
120	B	121	SER	0	0.016	-0.013	30.796	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	122	SER	0	0.021	-0.001	33.741	0.007	0.007	0.000	0.000	0.000	0.000
122	B	123	ALA	0	0.014	0.030	35.363	0.000	0.000	0.000	0.000	0.000	0.000
123	B	124	SER	0	0.006	-0.008	35.218	0.006	0.006	0.000	0.000	0.000	0.000
124	B	125	THR	0	-0.035	-0.028	35.438	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.887	0.950	36.747	-0.073	-0.073	0.000	0.000	0.000	0.000
126	B	127	GLY	0	0.070	0.044	37.913	0.004	0.004	0.000	0.000	0.000	0.000
127	B	128	PRO	0	-0.043	-0.019	38.096	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	129	SER	0	-0.022	-0.004	40.248	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	130	VAL	0	0.005	0.003	41.118	0.000	0.000	0.000	0.000	0.000	0.000
130	B	131	PHE	0	-0.015	-0.018	43.502	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	132	PRO	0	0.016	0.011	44.408	0.002	0.002	0.000	0.000	0.000	0.000
132	B	133	LEU	0	-0.032	-0.011	41.520	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	134	ALA	0	0.032	0.013	45.738	0.000	0.000	0.000	0.000	0.000	0.000
134	B	135	PRO	0	0.045	0.038	48.137	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.036	-0.035	49.192	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	137	SER	0	0.051	0.030	51.033	0.000	0.000	0.000	0.000	0.000	0.000
137	B	138	LYS	1	0.945	0.961	49.469	-0.015	-0.015	0.000	0.000	0.000	0.000
138	B	139	SER	0	-0.039	-0.004	46.111	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	140	THR	0	-0.011	-0.020	46.820	0.002	0.002	0.000	0.000	0.000	0.000
140	B	141	SER	0	-0.011	-0.002	46.397	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	142	GLY	0	0.024	0.017	48.158	0.001	0.001	0.000	0.000	0.000	0.000
142	B	143	GLY	0	0.011	-0.002	49.706	0.001	0.001	0.000	0.000	0.000	0.000
143	B	144	THR	0	-0.001	0.001	44.080	0.002	0.002	0.000	0.000	0.000	0.000
144	B	145	ALA	0	0.000	0.011	47.082	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	146	ALA	0	0.003	0.007	42.703	0.002	0.002	0.000	0.000	0.000	0.000
146	B	147	LEU	0	0.015	0.014	43.430	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	148	GLY	0	0.034	-0.009	41.795	0.001	0.001	0.000	0.000	0.000	0.000
148	B	149	CYS	0	-0.092	-0.013	40.606	0.003	0.003	0.000	0.000	0.000	0.000
149	B	150	LEU	0	0.027	0.020	39.510	0.002	0.002	0.000	0.000	0.000	0.000
150	B	151	VAL	0	-0.004	-0.008	36.746	0.000	0.000	0.000	0.000	0.000	0.000
151	B	152	LYS	1	0.875	0.899	38.110	-0.044	-0.044	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.819	-0.891	38.765	0.052	0.052	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.011	-0.016	31.673	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	155	PHE	0	0.020	0.005	31.459	0.001	0.001	0.000	0.000	0.000	0.000
155	B	156	PRO	0	0.030	0.025	29.800	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	157	GLU	-1	-0.788	-0.883	27.994	0.116	0.116	0.000	0.000	0.000	0.000
157	B	158	PRO	0	-0.029	-0.009	27.685	0.010	0.010	0.000	0.000	0.000	0.000
158	B	159	VAL	0	0.020	-0.003	29.789	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	160	THR	0	-0.045	-0.016	30.175	0.006	0.006	0.000	0.000	0.000	0.000
160	B	161	VAL	0	-0.013	-0.021	32.806	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	162	SER	0	-0.037	-0.007	34.765	0.004	0.004	0.000	0.000	0.000	0.000
162	B	163	TRP	0	0.039	0.004	37.190	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	164	ASN	0	0.002	-0.017	40.429	0.002	0.002	0.000	0.000	0.000	0.000
164	B	165	SER	0	-0.026	-0.022	40.778	0.000	0.000	0.000	0.000	0.000	0.000
165	B	166	GLY	0	-0.003	-0.003	38.141	0.004	0.004	0.000	0.000	0.000	0.000
166	B	167	ALA	0	-0.007	0.015	38.899	0.000	0.000	0.000	0.000	0.000	0.000
167	B	168	LEU	0	-0.040	-0.005	40.802	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	169	THR	0	0.008	-0.011	35.492	0.001	0.001	0.000	0.000	0.000	0.000
169	B	170	SER	0	0.012	-0.001	36.461	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	171	GLY	0	0.051	0.023	36.967	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	172	VAL	0	-0.046	-0.020	35.047	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	173	HIS	0	-0.021	-0.004	31.032	0.001	0.001	0.000	0.000	0.000	0.000
173	B	174	THR	0	-0.004	-0.004	31.961	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	175	PHE	0	-0.015	0.000	30.994	0.002	0.002	0.000	0.000	0.000	0.000
175	B	176	PRO	0	0.049	0.017	27.331	0.008	0.008	0.000	0.000	0.000	0.000
176	B	177	ALA	0	-0.017	0.004	29.382	-0.010	-0.010	0.000	0.000	0.000	0.000
177	B	178	VAL	0	-0.030	-0.012	30.132	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.014	0.004	30.422	0.006	0.006	0.000	0.000	0.000	0.000
179	B	180	GLN	0	-0.040	-0.032	33.010	-0.012	-0.012	0.000	0.000	0.000	0.000
180	B	181	SER	0	0.049	0.015	36.166	0.005	0.005	0.000	0.000	0.000	0.000
181	B	182	SER	0	0.008	-0.001	38.156	0.001	0.001	0.000	0.000	0.000	0.000
182	B	183	GLY	0	0.005	0.016	35.242	0.002	0.002	0.000	0.000	0.000	0.000
183	B	184	LEU	0	-0.027	-0.005	35.157	0.009	0.009	0.000	0.000	0.000	0.000
184	B	185	TYR	0	0.039	0.020	28.546	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	186	SER	0	0.000	-0.007	34.591	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	187	LEU	0	0.034	0.042	32.144	0.000	0.000	0.000	0.000	0.000	0.000
187	B	188	SER	0	0.001	-0.006	35.204	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	189	SER	0	-0.016	-0.013	35.284	0.002	0.002	0.000	0.000	0.000	0.000
189	B	190	VAL	0	-0.004	-0.004	36.887	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	191	VAL	0	0.030	0.026	37.993	0.003	0.003	0.000	0.000	0.000	0.000
191	B	192	THR	0	-0.003	-0.007	40.370	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	193	VAL	0	0.013	0.006	42.442	0.002	0.002	0.000	0.000	0.000	0.000
193	B	194	PRO	0	0.071	0.040	45.421	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	195	SER	0	0.024	0.017	48.660	0.002	0.002	0.000	0.000	0.000	0.000
195	B	196	SER	0	0.007	-0.006	51.042	0.001	0.001	0.000	0.000	0.000	0.000
196	B	197	SER	0	0.000	0.001	49.823	0.001	0.001	0.000	0.000	0.000	0.000
197	B	198	LEU	0	-0.008	-0.005	49.136	0.002	0.002	0.000	0.000	0.000	0.000
198	B	199	GLY	0	-0.045	-0.016	52.557	0.001	0.001	0.000	0.000	0.000	0.000
199	B	200	THR	0	-0.008	-0.008	54.416	0.000	0.000	0.000	0.000	0.000	0.000
200	B	201	GLN	0	-0.018	0.006	48.585	0.001	0.001	0.000	0.000	0.000	0.000
201	B	202	THR	0	-0.033	-0.016	49.054	0.000	0.000	0.000	0.000	0.000	0.000
202	B	203	TYR	0	0.028	0.000	45.278	0.003	0.003	0.000	0.000	0.000	0.000
203	B	204	ILE	0	0.027	0.007	44.517	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	206	ASN	0	0.017	0.007	39.415	0.000	0.000	0.000	0.000	0.000	0.000
205	B	207	VAL	0	0.033	0.009	37.541	0.004	0.004	0.000	0.000	0.000	0.000
206	B	208	ASN	0	-0.022	-0.027	35.287	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	209	HIS	0	0.069	0.045	33.643	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	210	LYS	1	0.999	0.982	30.774	-0.167	-0.167	0.000	0.000	0.000	0.000
209	B	211	PRO	0	0.016	0.026	31.140	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	212	SER	0	-0.012	-0.035	33.806	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	213	ASN	0	-0.052	-0.016	36.857	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	214	THR	0	0.013	0.016	38.410	-0.009	-0.009	0.000	0.000	0.000	0.000
213	B	215	LYS	1	0.824	0.897	38.972	-0.076	-0.076	0.000	0.000	0.000	0.000
214	B	216	VAL	0	0.012	0.011	41.080	-0.004	-0.004	0.000	0.000	0.000	0.000
215	B	217	ASP	-1	-0.796	-0.879	42.237	0.074	0.074	0.000	0.000	0.000	0.000
216	B	218	LYS	1	0.915	0.962	44.627	-0.050	-0.050	0.000	0.000	0.000	0.000
217	B	219	LYS	1	0.884	0.929	45.902	-0.035	-0.035	0.000	0.000	0.000	0.000
218	B	220	VAL	0	-0.053	-0.028	44.994	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	221	GLU	-1	-0.863	-0.919	48.325	0.032	0.032	0.000	0.000	0.000	0.000
220	B	222	PRO	0	0.012	0.000	51.524	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	223	LYS	1	0.956	0.991	52.545	-0.017	-0.017	0.000	0.000	0.000	0.000

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