FMO DATABASE

FMODB ID: N933Q

Calculation Name: 5HLZ-A-Xray372

Preferred Name: Inhibin beta A chain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5HLZ

Chain ID: A

ChEMBL ID: CHEMBL3588735

UniProt ID: P08476

Base Structure: X-ray

Registration Date: 2023-06-21

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1935217.56776
FMO2-HF: Nuclear repulsion	1853856.721301
FMO2-HF: Total energy	-81360.846459
FMO2-MP2: Total energy	-81597.542327

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:51:GLN)

Summations of interaction energy for fragment #1(A:51: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.
-2.287	1.166	1.622	-1.973	-3.103	0.001

Interaction energy analysis for fragmet #1(A:51:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.006

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	53	GLU	-1	-0.885	-0.935	3.648	0.373	2.503	-0.014	-0.868	-1.247	0.001
4	A	54	MET	0	0.021	0.008	2.279	-2.397	-1.394	1.636	-1.006	-1.634	0.000
5	A	55	VAL	0	-0.009	-0.006	4.059	-0.409	-0.089	0.000	-0.099	-0.222	0.000
6	A	56	GLU	-1	-0.834	-0.931	6.149	0.288	0.288	0.000	0.000	0.000	0.000
7	A	57	ALA	0	-0.006	0.012	7.884	0.022	0.022	0.000	0.000	0.000	0.000
8	A	58	VAL	0	0.013	-0.002	8.430	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	59	LYS	1	0.835	0.922	9.036	0.209	0.209	0.000	0.000	0.000	0.000
10	A	60	LYS	1	0.885	0.938	12.374	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	61	HIS	0	0.026	0.018	13.618	0.037	0.037	0.000	0.000	0.000	0.000
12	A	62	ILE	0	0.038	0.009	13.532	0.001	0.001	0.000	0.000	0.000	0.000
13	A	63	LEU	0	-0.050	-0.028	16.402	0.015	0.015	0.000	0.000	0.000	0.000
14	A	64	ASN	0	0.026	0.022	17.746	0.026	0.026	0.000	0.000	0.000	0.000
15	A	65	MET	0	0.003	0.003	19.412	0.010	0.010	0.000	0.000	0.000	0.000
16	A	66	LEU	0	-0.026	0.003	20.144	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	67	HIS	0	-0.058	-0.019	22.998	0.008	0.008	0.000	0.000	0.000	0.000
18	A	68	LEU	0	0.022	0.019	21.952	0.008	0.008	0.000	0.000	0.000	0.000
19	A	69	LYS	1	0.931	0.966	21.387	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	70	LYS	1	0.781	0.857	19.657	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	71	ARG	1	0.988	0.990	16.742	0.062	0.062	0.000	0.000	0.000	0.000
22	A	72	PRO	0	0.047	0.020	19.479	0.024	0.024	0.000	0.000	0.000	0.000
23	A	73	ASP	-1	-0.799	-0.870	21.384	0.045	0.045	0.000	0.000	0.000	0.000
24	A	74	VAL	0	-0.026	-0.018	20.799	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	75	THR	0	0.007	0.007	23.495	0.009	0.009	0.000	0.000	0.000	0.000
26	A	76	GLN	0	0.002	0.005	26.322	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	77	PRO	0	-0.016	0.004	26.569	0.003	0.003	0.000	0.000	0.000	0.000
28	A	78	VAL	0	0.050	0.018	29.137	0.004	0.004	0.000	0.000	0.000	0.000
29	A	79	PRO	0	0.045	0.012	30.960	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	80	LYS	1	1.025	1.002	27.287	0.164	0.164	0.000	0.000	0.000	0.000
31	A	81	ALA	0	0.027	0.018	31.362	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	82	ALA	0	-0.001	-0.004	34.764	0.000	0.000	0.000	0.000	0.000	0.000
33	A	83	LEU	0	0.009	0.005	27.924	0.001	0.001	0.000	0.000	0.000	0.000
34	A	84	LEU	0	0.028	0.001	29.339	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	85	ASN	0	0.019	0.012	32.891	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	86	ALA	0	0.014	0.011	34.845	0.002	0.002	0.000	0.000	0.000	0.000
37	A	87	ILE	0	0.031	0.007	30.122	0.003	0.003	0.000	0.000	0.000	0.000
38	A	88	ARG	1	0.956	0.986	33.975	0.108	0.108	0.000	0.000	0.000	0.000
39	A	89	LYS	1	0.869	0.935	36.039	0.085	0.085	0.000	0.000	0.000	0.000
40	A	90	LEU	0	-0.009	-0.008	36.034	0.004	0.004	0.000	0.000	0.000	0.000
41	A	91	HIS	1	0.797	0.906	36.211	0.117	0.117	0.000	0.000	0.000	0.000
42	A	92	VAL	0	0.055	0.033	31.815	0.000	0.000	0.000	0.000	0.000	0.000
43	A	93	GLY	0	-0.035	-0.015	30.594	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	94	LYS	1	0.837	0.906	30.445	0.221	0.221	0.000	0.000	0.000	0.000
45	A	95	VAL	0	-0.016	-0.024	29.895	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	96	GLY	0	0.010	0.008	30.867	0.014	0.014	0.000	0.000	0.000	0.000
47	A	97	GLU	-1	-0.906	-0.956	31.332	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	98	ASN	0	-0.085	-0.036	31.606	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	99	GLY	0	0.042	0.032	27.989	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	100	TYR	0	-0.057	-0.029	23.949	0.009	0.009	0.000	0.000	0.000	0.000
51	A	101	VAL	0	-0.006	-0.014	25.228	0.015	0.015	0.000	0.000	0.000	0.000
52	A	102	GLU	-1	-0.782	-0.867	25.148	-0.263	-0.263	0.000	0.000	0.000	0.000
53	A	103	ILE	0	0.019	0.009	24.650	0.019	0.019	0.000	0.000	0.000	0.000
54	A	104	GLU	-1	-0.877	-0.934	28.180	-0.144	-0.144	0.000	0.000	0.000	0.000
55	A	105	ASP	-1	-0.851	-0.905	31.498	-0.130	-0.130	0.000	0.000	0.000	0.000
56	A	106	ASP	-1	-0.862	-0.925	26.304	-0.238	-0.238	0.000	0.000	0.000	0.000
57	A	107	ILE	0	0.018	-0.002	26.901	0.004	0.004	0.000	0.000	0.000	0.000
58	A	108	GLY	0	0.006	-0.005	25.344	0.005	0.005	0.000	0.000	0.000	0.000
59	A	109	ARG	1	0.919	0.953	26.283	0.239	0.239	0.000	0.000	0.000	0.000
60	A	110	ARG	1	0.812	0.878	28.835	0.138	0.138	0.000	0.000	0.000	0.000
61	A	111	ALA	0	-0.003	0.004	27.207	0.008	0.008	0.000	0.000	0.000	0.000
62	A	112	GLU	-1	-0.911	-0.952	26.425	-0.274	-0.274	0.000	0.000	0.000	0.000
63	A	113	MET	0	-0.045	-0.017	28.820	0.004	0.004	0.000	0.000	0.000	0.000
64	A	114	ASN	0	-0.040	-0.047	31.963	0.006	0.006	0.000	0.000	0.000	0.000
65	A	115	GLU	-1	-0.886	-0.929	27.115	-0.226	-0.226	0.000	0.000	0.000	0.000
66	A	116	LEU	0	-0.046	-0.017	31.585	0.001	0.001	0.000	0.000	0.000	0.000
67	A	117	MET	0	-0.059	-0.042	33.708	0.006	0.006	0.000	0.000	0.000	0.000
68	A	118	GLU	-1	-0.952	-0.968	32.408	-0.128	-0.128	0.000	0.000	0.000	0.000
69	A	119	GLN	0	-0.051	-0.015	30.671	0.004	0.004	0.000	0.000	0.000	0.000
70	A	120	THR	0	-0.058	-0.034	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	121	SER	0	0.039	0.027	39.199	0.003	0.003	0.000	0.000	0.000	0.000
72	A	122	GLU	-1	-0.963	-0.990	42.350	-0.090	-0.090	0.000	0.000	0.000	0.000
73	A	123	ILE	0	-0.037	-0.024	45.897	0.004	0.004	0.000	0.000	0.000	0.000
74	A	124	ILE	0	-0.004	0.000	48.871	0.000	0.000	0.000	0.000	0.000	0.000
75	A	125	THR	0	-0.005	-0.005	52.436	0.002	0.002	0.000	0.000	0.000	0.000
76	A	126	PHE	0	-0.009	-0.019	54.961	0.000	0.000	0.000	0.000	0.000	0.000
77	A	127	ALA	0	-0.033	-0.005	58.591	0.000	0.000	0.000	0.000	0.000	0.000
78	A	128	GLU	-1	-0.910	-0.959	61.323	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	129	SER	0	-0.028	-0.021	63.597	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	130	GLY	0	0.029	0.024	66.950	0.000	0.000	0.000	0.000	0.000	0.000
81	A	131	THR	0	0.015	0.000	67.664	0.001	0.001	0.000	0.000	0.000	0.000
82	A	132	ALA	0	-0.008	0.006	69.986	0.002	0.002	0.000	0.000	0.000	0.000
83	A	133	ARG	1	0.973	0.963	71.226	0.038	0.038	0.000	0.000	0.000	0.000
84	A	134	LYS	1	0.929	0.971	70.510	0.042	0.042	0.000	0.000	0.000	0.000
85	A	135	THR	0	0.028	-0.001	66.318	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	136	LEU	0	-0.057	-0.008	63.113	0.001	0.001	0.000	0.000	0.000	0.000
87	A	137	HIS	1	0.819	0.871	60.923	0.054	0.054	0.000	0.000	0.000	0.000
88	A	138	PHE	0	-0.010	-0.012	57.022	0.001	0.001	0.000	0.000	0.000	0.000
89	A	139	GLU	-1	-0.739	-0.836	56.723	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	140	ILE	0	-0.037	-0.020	50.466	0.000	0.000	0.000	0.000	0.000	0.000
91	A	141	SER	0	0.041	0.022	49.395	0.001	0.001	0.000	0.000	0.000	0.000
92	A	142	LYS	1	0.990	0.986	44.960	0.082	0.082	0.000	0.000	0.000	0.000
93	A	143	GLU	-1	-0.913	-0.947	42.847	-0.095	-0.095	0.000	0.000	0.000	0.000
94	A	144	GLY	0	-0.024	-0.023	44.501	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	145	SER	0	-0.090	-0.053	45.172	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	146	ASP	-1	-0.889	-0.943	40.458	-0.104	-0.104	0.000	0.000	0.000	0.000
97	A	147	LEU	0	-0.037	0.004	39.942	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	148	SER	0	-0.006	-0.007	39.182	0.001	0.001	0.000	0.000	0.000	0.000
99	A	149	VAL	0	-0.014	-0.008	38.361	0.002	0.002	0.000	0.000	0.000	0.000
100	A	150	VAL	0	-0.018	-0.018	41.398	0.003	0.003	0.000	0.000	0.000	0.000
101	A	151	GLU	-1	-0.823	-0.881	39.148	-0.146	-0.146	0.000	0.000	0.000	0.000
102	A	152	ARG	1	0.797	0.870	43.671	0.095	0.095	0.000	0.000	0.000	0.000
103	A	153	ALA	0	0.043	0.019	47.131	0.002	0.002	0.000	0.000	0.000	0.000
104	A	154	GLU	-1	-0.835	-0.886	50.398	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	155	VAL	0	0.014	0.007	53.711	0.002	0.002	0.000	0.000	0.000	0.000
106	A	156	TRP	0	-0.008	-0.012	54.380	0.003	0.003	0.000	0.000	0.000	0.000
107	A	157	LEU	0	-0.002	-0.008	59.120	0.002	0.002	0.000	0.000	0.000	0.000
108	A	158	PHE	0	0.023	0.005	62.907	0.000	0.000	0.000	0.000	0.000	0.000
109	A	159	LEU	0	-0.006	0.007	65.341	0.001	0.001	0.000	0.000	0.000	0.000
110	A	160	LYS	1	0.824	0.901	68.302	0.040	0.040	0.000	0.000	0.000	0.000
111	A	161	VAL	0	0.045	0.006	71.128	0.001	0.001	0.000	0.000	0.000	0.000
112	A	162	PRO	0	0.005	0.006	73.635	0.000	0.000	0.000	0.000	0.000	0.000
113	A	163	LYS	1	0.947	0.965	76.411	0.033	0.033	0.000	0.000	0.000	0.000
114	A	164	ALA	0	0.029	0.019	75.204	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	165	ASN	0	0.010	0.020	76.052	0.002	0.002	0.000	0.000	0.000	0.000
116	A	166	ARG	1	0.965	0.969	75.828	0.036	0.036	0.000	0.000	0.000	0.000
117	A	167	THR	0	-0.023	-0.009	77.453	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	168	ARG	1	0.860	0.906	75.628	0.041	0.041	0.000	0.000	0.000	0.000
119	A	169	THR	0	0.021	0.011	71.247	0.000	0.000	0.000	0.000	0.000	0.000
120	A	170	LYS	1	0.871	0.930	67.577	0.051	0.051	0.000	0.000	0.000	0.000
121	A	171	VAL	0	0.015	0.019	69.629	0.001	0.001	0.000	0.000	0.000	0.000
122	A	172	THR	0	-0.011	-0.009	67.198	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	173	ILE	0	-0.023	-0.007	65.451	0.001	0.001	0.000	0.000	0.000	0.000
124	A	174	ARG	1	0.837	0.915	64.800	0.052	0.052	0.000	0.000	0.000	0.000
125	A	175	LEU	0	0.002	0.005	60.394	0.002	0.002	0.000	0.000	0.000	0.000
126	A	176	PHE	0	0.007	-0.008	62.567	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	177	GLN	0	0.103	0.070	57.000	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	178	GLN	0	-0.073	-0.041	61.318	0.000	0.000	0.000	0.000	0.000	0.000
129	A	179	GLN	0	0.004	-0.006	57.598	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	180	LYS	1	0.988	0.996	61.777	0.055	0.055	0.000	0.000	0.000	0.000
131	A	202	SER	0	0.001	0.006	63.316	0.000	0.000	0.000	0.000	0.000	0.000
132	A	203	GLU	-1	-0.819	-0.908	63.808	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	204	LEU	0	-0.012	0.015	57.647	0.000	0.000	0.000	0.000	0.000	0.000
134	A	205	LEU	0	-0.018	-0.021	61.359	0.001	0.001	0.000	0.000	0.000	0.000
135	A	206	LEU	0	-0.045	-0.015	56.918	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	207	SER	0	0.022	0.000	57.809	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	208	GLU	-1	-0.827	-0.896	60.033	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	209	LYS	1	0.864	0.938	59.653	0.065	0.065	0.000	0.000	0.000	0.000
139	A	210	VAL	0	0.014	0.009	63.257	0.002	0.002	0.000	0.000	0.000	0.000
140	A	211	VAL	0	-0.031	-0.013	63.800	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	212	ASP	-1	-0.823	-0.919	66.134	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	213	ALA	0	-0.003	-0.001	68.061	0.000	0.000	0.000	0.000	0.000	0.000
143	A	214	ARG	1	0.895	0.951	69.566	0.049	0.049	0.000	0.000	0.000	0.000
144	A	215	LYS	1	0.884	0.929	69.876	0.041	0.041	0.000	0.000	0.000	0.000
145	A	216	SER	0	-0.028	-0.011	69.424	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	217	THR	0	-0.016	0.009	64.243	0.000	0.000	0.000	0.000	0.000	0.000
147	A	218	TRP	0	0.029	0.018	60.851	0.000	0.000	0.000	0.000	0.000	0.000
148	A	219	HIS	0	-0.001	-0.003	61.408	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	220	VAL	0	0.032	0.034	55.001	0.001	0.001	0.000	0.000	0.000	0.000
150	A	221	PHE	0	0.007	-0.007	57.864	0.000	0.000	0.000	0.000	0.000	0.000
151	A	222	PRO	0	0.020	0.010	53.189	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	223	VAL	0	0.004	-0.001	53.444	0.001	0.001	0.000	0.000	0.000	0.000
153	A	224	SER	0	0.080	0.028	48.202	0.001	0.001	0.000	0.000	0.000	0.000
154	A	225	SER	0	0.048	0.023	49.248	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	226	SER	0	-0.032	-0.016	50.308	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	227	ILE	0	0.008	0.002	49.429	0.001	0.001	0.000	0.000	0.000	0.000
157	A	228	GLN	0	0.031	0.023	43.985	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	229	ARG	1	0.943	0.968	47.910	0.084	0.084	0.000	0.000	0.000	0.000
159	A	230	LEU	0	-0.136	-0.074	49.940	0.001	0.001	0.000	0.000	0.000	0.000
160	A	231	LEU	0	0.053	0.024	46.321	0.003	0.003	0.000	0.000	0.000	0.000
161	A	232	ASP	-1	-0.824	-0.892	45.243	-0.117	-0.117	0.000	0.000	0.000	0.000
162	A	233	GLN	0	-0.116	-0.054	47.160	0.004	0.004	0.000	0.000	0.000	0.000
163	A	234	GLY	0	0.035	0.020	48.638	0.004	0.004	0.000	0.000	0.000	0.000
164	A	235	LYS	1	0.826	0.918	49.547	0.082	0.082	0.000	0.000	0.000	0.000
165	A	236	SER	0	0.049	0.014	50.923	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	237	SER	0	-0.028	-0.023	53.135	0.001	0.001	0.000	0.000	0.000	0.000
167	A	238	LEU	0	-0.058	-0.026	55.924	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	239	ASP	-1	-0.832	-0.884	58.382	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	240	VAL	0	-0.012	-0.024	60.215	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	241	ARG	1	0.875	0.943	63.174	0.054	0.054	0.000	0.000	0.000	0.000
171	A	242	ILE	0	0.002	-0.004	64.129	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	243	ALA	0	-0.048	-0.023	67.401	0.002	0.002	0.000	0.000	0.000	0.000
173	A	244	CYS	0	-0.020	-0.009	69.209	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	245	GLU	-1	-0.871	-0.937	71.607	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	246	GLN	0	0.059	0.026	72.638	0.000	0.000	0.000	0.000	0.000	0.000
176	A	248	GLN	0	0.065	0.038	74.471	0.000	0.000	0.000	0.000	0.000	0.000
177	A	249	GLU	-1	-0.801	-0.868	77.864	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	250	SER	0	-0.021	-0.024	75.359	0.000	0.000	0.000	0.000	0.000	0.000
179	A	251	GLY	0	-0.073	-0.030	77.221	0.000	0.000	0.000	0.000	0.000	0.000
180	A	252	ALA	0	-0.042	-0.032	72.677	0.000	0.000	0.000	0.000	0.000	0.000
181	A	253	SER	0	-0.011	-0.018	73.090	0.001	0.001	0.000	0.000	0.000	0.000
182	A	254	LEU	0	-0.006	-0.005	66.551	0.000	0.000	0.000	0.000	0.000	0.000
183	A	255	VAL	0	-0.013	0.000	67.567	0.001	0.001	0.000	0.000	0.000	0.000
184	A	256	LEU	0	-0.034	-0.017	66.811	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	257	LEU	0	0.049	0.021	67.906	0.000	0.000	0.000	0.000	0.000	0.000
186	A	258	GLY	0	-0.006	-0.007	68.186	0.000	0.000	0.000	0.000	0.000	0.000
187	A	283	GLU	-1	-0.807	-0.910	68.751	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	284	GLU	-1	-0.817	-0.915	70.966	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	285	LYS	1	0.882	0.936	70.399	0.036	0.036	0.000	0.000	0.000	0.000
190	A	286	GLU	-1	-0.796	-0.879	69.929	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	287	GLN	0	-0.012	0.007	66.929	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	288	SER	0	-0.059	-0.029	64.036	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	289	HIS	1	0.770	0.865	63.762	0.043	0.043	0.000	0.000	0.000	0.000
194	A	290	ARG	1	0.995	1.011	62.721	0.045	0.045	0.000	0.000	0.000	0.000
195	A	291	PRO	0	0.014	0.013	62.027	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	292	PHE	0	-0.014	-0.008	55.128	0.001	0.001	0.000	0.000	0.000	0.000
197	A	293	LEU	0	0.007	0.005	53.449	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	294	MET	0	-0.029	-0.008	48.621	0.001	0.001	0.000	0.000	0.000	0.000
199	A	295	LEU	0	0.010	-0.012	47.359	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	296	GLN	0	0.024	0.029	42.073	0.006	0.006	0.000	0.000	0.000	0.000
201	A	297	ALA	0	-0.010	-0.015	42.755	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	298	ARG	1	0.912	0.960	35.226	0.167	0.167	0.000	0.000	0.000	0.000
203	A	299	GLN	0	-0.034	0.000	34.580	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLN)