FMO DATABASE

FMODB ID: 85JJY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1933950.389023
FMO2-HF: Nuclear repulsion	1852590.961456
FMO2-HF: Total energy	-81359.427567
FMO2-MP2: Total energy	-81596.184681

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.
-1.519	2.033	0.639	-1.535	-2.656	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 : 0.021 / 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	-0.843	-0.914	3.642	0.651	2.806	-0.011	-0.890	-1.253	0.001
4	A	54	MET	0	0.013	0.003	2.516	-2.225	-1.153	0.649	-0.541	-1.181	0.000
5	A	55	VAL	0	-0.018	-0.008	3.972	-0.439	-0.114	0.001	-0.104	-0.222	0.000
6	A	56	GLU	-1	-0.954	-1.007	6.153	0.846	0.846	0.000	0.000	0.000	0.000
7	A	57	ALA	0	0.012	0.020	7.926	0.000	0.000	0.000	0.000	0.000	0.000
8	A	58	VAL	0	0.011	-0.003	8.555	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	59	LYS	1	0.934	0.981	9.579	0.179	0.179	0.000	0.000	0.000	0.000
10	A	60	LYS	1	0.931	0.972	12.386	-0.206	-0.206	0.000	0.000	0.000	0.000
11	A	61	HIS	0	0.024	0.014	13.646	0.034	0.034	0.000	0.000	0.000	0.000
12	A	62	ILE	0	0.037	0.010	13.790	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	63	LEU	0	-0.062	-0.034	16.550	0.007	0.007	0.000	0.000	0.000	0.000
14	A	64	ASN	0	0.014	0.005	17.588	0.011	0.011	0.000	0.000	0.000	0.000
15	A	65	MET	0	-0.015	-0.006	19.228	0.009	0.009	0.000	0.000	0.000	0.000
16	A	66	LEU	0	-0.019	0.003	20.313	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	67	HIS	0	-0.044	-0.006	23.016	0.004	0.004	0.000	0.000	0.000	0.000
18	A	68	LEU	0	0.003	0.007	21.967	0.004	0.004	0.000	0.000	0.000	0.000
19	A	69	LYS	1	0.949	0.978	21.406	-0.149	-0.149	0.000	0.000	0.000	0.000
20	A	70	LYS	1	0.835	0.889	19.650	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	71	ARG	1	0.992	0.988	16.624	0.068	0.068	0.000	0.000	0.000	0.000
22	A	72	PRO	0	0.039	0.029	19.401	0.024	0.024	0.000	0.000	0.000	0.000
23	A	73	ASP	-1	-0.846	-0.908	21.294	0.043	0.043	0.000	0.000	0.000	0.000
24	A	74	VAL	0	-0.047	-0.028	20.689	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	75	THR	0	0.012	0.011	23.394	0.010	0.010	0.000	0.000	0.000	0.000
26	A	76	GLN	0	-0.008	-0.006	26.240	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	77	PRO	0	-0.014	0.009	26.552	0.005	0.005	0.000	0.000	0.000	0.000
28	A	78	VAL	0	0.045	0.019	29.085	0.004	0.004	0.000	0.000	0.000	0.000
29	A	79	PRO	0	0.044	0.011	30.930	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	80	LYS	1	1.030	1.002	27.471	0.182	0.182	0.000	0.000	0.000	0.000
31	A	81	ALA	0	0.028	0.018	31.355	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	82	ALA	0	0.007	0.002	34.741	0.001	0.001	0.000	0.000	0.000	0.000
33	A	83	LEU	0	0.015	0.007	27.999	0.002	0.002	0.000	0.000	0.000	0.000
34	A	84	LEU	0	0.027	-0.002	29.471	0.000	0.000	0.000	0.000	0.000	0.000
35	A	85	ASN	0	-0.047	-0.019	32.915	0.004	0.004	0.000	0.000	0.000	0.000
36	A	86	ALA	0	0.045	0.019	34.867	0.003	0.003	0.000	0.000	0.000	0.000
37	A	87	ILE	0	0.028	0.008	30.242	0.003	0.003	0.000	0.000	0.000	0.000
38	A	88	ARG	1	0.985	1.009	34.008	0.111	0.111	0.000	0.000	0.000	0.000
39	A	89	LYS	1	0.849	0.917	36.087	0.088	0.088	0.000	0.000	0.000	0.000
40	A	90	LEU	0	0.013	0.006	36.216	0.004	0.004	0.000	0.000	0.000	0.000
41	A	91	HIS	1	0.865	0.953	36.297	0.108	0.108	0.000	0.000	0.000	0.000
42	A	92	VAL	0	0.085	0.052	31.275	0.001	0.001	0.000	0.000	0.000	0.000
43	A	93	GLY	0	-0.028	-0.013	30.650	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	94	LYS	1	0.937	0.968	30.502	0.196	0.196	0.000	0.000	0.000	0.000
45	A	95	VAL	0	0.003	-0.008	29.965	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	96	GLY	0	0.001	0.002	30.937	0.015	0.015	0.000	0.000	0.000	0.000
47	A	97	GLU	-1	-0.905	-0.955	31.406	-0.187	-0.187	0.000	0.000	0.000	0.000
48	A	98	ASN	0	-0.081	-0.034	31.831	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	99	GLY	0	0.036	0.029	28.046	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	100	TYR	0	-0.050	-0.025	23.988	0.010	0.010	0.000	0.000	0.000	0.000
51	A	101	VAL	0	-0.024	-0.023	25.221	0.016	0.016	0.000	0.000	0.000	0.000
52	A	102	GLU	-1	-0.912	-0.950	25.219	-0.282	-0.282	0.000	0.000	0.000	0.000
53	A	103	ILE	0	0.010	0.002	24.764	0.019	0.019	0.000	0.000	0.000	0.000
54	A	104	GLU	-1	-0.970	-1.009	28.258	-0.140	-0.140	0.000	0.000	0.000	0.000
55	A	105	ASP	-1	-0.957	-0.979	31.501	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	106	ASP	-1	-0.882	-0.929	25.739	-0.221	-0.221	0.000	0.000	0.000	0.000
57	A	107	ILE	0	0.028	0.002	26.855	0.004	0.004	0.000	0.000	0.000	0.000
58	A	108	GLY	0	0.017	-0.002	25.331	0.007	0.007	0.000	0.000	0.000	0.000
59	A	109	ARG	1	0.936	0.976	26.276	0.219	0.219	0.000	0.000	0.000	0.000
60	A	110	ARG	1	0.929	0.957	28.822	0.120	0.120	0.000	0.000	0.000	0.000
61	A	111	ALA	0	-0.007	0.002	27.209	0.008	0.008	0.000	0.000	0.000	0.000
62	A	112	GLU	-1	-0.923	-0.954	25.992	-0.255	-0.255	0.000	0.000	0.000	0.000
63	A	113	MET	0	-0.054	-0.015	28.814	0.003	0.003	0.000	0.000	0.000	0.000
64	A	114	ASN	0	-0.037	-0.051	31.990	0.006	0.006	0.000	0.000	0.000	0.000
65	A	115	GLU	-1	-0.865	-0.918	27.454	-0.195	-0.195	0.000	0.000	0.000	0.000
66	A	116	LEU	0	-0.044	-0.012	31.589	0.001	0.001	0.000	0.000	0.000	0.000
67	A	117	MET	0	-0.072	-0.053	33.705	0.006	0.006	0.000	0.000	0.000	0.000
68	A	118	GLU	-1	-0.935	-0.959	32.139	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	119	GLN	0	-0.037	-0.013	30.758	0.002	0.002	0.000	0.000	0.000	0.000
70	A	120	THR	0	-0.060	-0.027	35.936	0.000	0.000	0.000	0.000	0.000	0.000
71	A	121	SER	0	0.019	0.020	39.200	0.006	0.006	0.000	0.000	0.000	0.000
72	A	122	GLU	-1	-0.953	-0.988	42.354	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	123	ILE	0	-0.032	-0.019	45.900	0.004	0.004	0.000	0.000	0.000	0.000
74	A	124	ILE	0	0.002	0.001	48.875	0.000	0.000	0.000	0.000	0.000	0.000
75	A	125	THR	0	0.005	-0.003	52.440	0.002	0.002	0.000	0.000	0.000	0.000
76	A	126	PHE	0	-0.007	-0.020	54.965	0.000	0.000	0.000	0.000	0.000	0.000
77	A	127	ALA	0	-0.026	-0.005	58.596	0.000	0.000	0.000	0.000	0.000	0.000
78	A	128	GLU	-1	-0.906	-0.958	61.326	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	129	SER	0	-0.036	-0.025	63.602	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	130	GLY	0	0.019	0.020	66.953	0.000	0.000	0.000	0.000	0.000	0.000
81	A	131	THR	0	0.015	0.000	67.666	0.001	0.001	0.000	0.000	0.000	0.000
82	A	132	ALA	0	0.002	0.011	69.988	0.001	0.001	0.000	0.000	0.000	0.000
83	A	133	ARG	1	0.971	0.960	71.225	0.034	0.034	0.000	0.000	0.000	0.000
84	A	134	LYS	1	0.919	0.966	70.515	0.038	0.038	0.000	0.000	0.000	0.000
85	A	135	THR	0	0.031	0.007	66.203	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	136	LEU	0	-0.056	-0.012	63.136	0.001	0.001	0.000	0.000	0.000	0.000
87	A	137	HIS	1	0.864	0.932	60.690	0.047	0.047	0.000	0.000	0.000	0.000
88	A	138	PHE	0	-0.014	-0.009	56.957	0.001	0.001	0.000	0.000	0.000	0.000
89	A	139	GLU	-1	-0.854	-0.938	56.756	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	140	ILE	0	-0.020	-0.005	50.458	0.001	0.001	0.000	0.000	0.000	0.000
91	A	141	SER	0	0.036	0.020	49.315	0.001	0.001	0.000	0.000	0.000	0.000
92	A	142	LYS	1	1.021	1.001	46.527	0.062	0.062	0.000	0.000	0.000	0.000
93	A	143	GLU	-1	-0.899	-0.939	42.673	-0.078	-0.078	0.000	0.000	0.000	0.000
94	A	144	GLY	0	-0.033	-0.024	44.508	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	145	SER	0	-0.113	-0.070	45.178	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	146	ASP	-1	-0.882	-0.932	40.395	-0.089	-0.089	0.000	0.000	0.000	0.000
97	A	147	LEU	0	-0.073	-0.017	39.946	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	148	SER	0	-0.026	-0.018	39.309	0.000	0.000	0.000	0.000	0.000	0.000
99	A	149	VAL	0	-0.020	-0.013	38.575	0.001	0.001	0.000	0.000	0.000	0.000
100	A	150	VAL	0	-0.026	-0.022	41.527	0.003	0.003	0.000	0.000	0.000	0.000
101	A	151	GLU	-1	-0.886	-0.929	39.048	-0.131	-0.131	0.000	0.000	0.000	0.000
102	A	152	ARG	1	0.811	0.886	43.659	0.088	0.088	0.000	0.000	0.000	0.000
103	A	153	ALA	0	0.025	0.009	47.120	0.002	0.002	0.000	0.000	0.000	0.000
104	A	154	GLU	-1	-0.848	-0.910	50.389	-0.076	-0.076	0.000	0.000	0.000	0.000
105	A	155	VAL	0	0.022	0.014	53.702	0.002	0.002	0.000	0.000	0.000	0.000
106	A	156	TRP	0	-0.001	-0.002	54.338	0.002	0.002	0.000	0.000	0.000	0.000
107	A	157	LEU	0	-0.002	-0.011	59.114	0.002	0.002	0.000	0.000	0.000	0.000
108	A	158	PHE	0	0.022	0.006	62.901	0.000	0.000	0.000	0.000	0.000	0.000
109	A	159	LEU	0	0.005	0.010	65.336	0.001	0.001	0.000	0.000	0.000	0.000
110	A	160	LYS	1	0.962	0.983	68.294	0.035	0.035	0.000	0.000	0.000	0.000
111	A	161	VAL	0	0.011	-0.016	71.174	0.000	0.000	0.000	0.000	0.000	0.000
112	A	162	PRO	0	-0.025	-0.015	73.627	0.000	0.000	0.000	0.000	0.000	0.000
113	A	163	LYS	1	0.947	0.967	76.405	0.031	0.031	0.000	0.000	0.000	0.000
114	A	164	ALA	0	0.044	0.030	75.199	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	165	ASN	0	-0.015	0.007	76.016	0.001	0.001	0.000	0.000	0.000	0.000
116	A	166	ARG	1	0.964	0.967	75.812	0.034	0.034	0.000	0.000	0.000	0.000
117	A	167	THR	0	-0.024	-0.008	77.433	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	168	ARG	1	0.947	0.985	75.349	0.039	0.039	0.000	0.000	0.000	0.000
119	A	169	THR	0	0.028	0.011	70.869	0.000	0.000	0.000	0.000	0.000	0.000
120	A	170	LYS	1	0.916	0.967	68.150	0.048	0.048	0.000	0.000	0.000	0.000
121	A	171	VAL	0	0.032	0.026	69.599	0.001	0.001	0.000	0.000	0.000	0.000
122	A	172	THR	0	0.008	0.003	67.335	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	173	ILE	0	-0.016	-0.005	65.432	0.001	0.001	0.000	0.000	0.000	0.000
124	A	174	ARG	1	0.867	0.926	64.948	0.051	0.051	0.000	0.000	0.000	0.000
125	A	175	LEU	0	0.010	0.010	60.290	0.002	0.002	0.000	0.000	0.000	0.000
126	A	176	PHE	0	0.005	-0.010	62.727	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	177	GLN	0	0.100	0.077	56.959	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	178	GLN	0	-0.033	-0.015	61.484	0.000	0.000	0.000	0.000	0.000	0.000
129	A	179	GLN	0	0.011	-0.001	57.807	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	180	LYS	1	0.980	0.989	61.932	0.051	0.051	0.000	0.000	0.000	0.000
131	A	202	SER	0	-0.035	-0.027	63.541	0.000	0.000	0.000	0.000	0.000	0.000
132	A	203	GLU	-1	-0.804	-0.886	64.025	-0.050	-0.050	0.000	0.000	0.000	0.000
133	A	204	LEU	0	-0.006	0.022	57.750	0.000	0.000	0.000	0.000	0.000	0.000
134	A	205	LEU	0	-0.023	-0.026	61.638	0.001	0.001	0.000	0.000	0.000	0.000
135	A	206	LEU	0	-0.038	-0.013	57.162	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	207	SER	0	0.063	0.014	58.014	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	208	GLU	-1	-0.867	-0.917	60.223	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	209	LYS	1	0.869	0.929	59.136	0.061	0.061	0.000	0.000	0.000	0.000
139	A	210	VAL	0	0.010	0.010	63.435	0.002	0.002	0.000	0.000	0.000	0.000
140	A	211	VAL	0	-0.031	-0.012	63.800	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	212	ASP	-1	-0.876	-0.969	66.119	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	213	ALA	0	-0.002	-0.002	68.044	0.000	0.000	0.000	0.000	0.000	0.000
143	A	214	ARG	1	0.904	0.965	69.538	0.046	0.046	0.000	0.000	0.000	0.000
144	A	215	LYS	1	0.969	0.973	69.780	0.038	0.038	0.000	0.000	0.000	0.000
145	A	216	SER	0	-0.038	-0.012	69.414	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	217	THR	0	-0.007	0.016	63.895	0.000	0.000	0.000	0.000	0.000	0.000
147	A	218	TRP	0	0.017	0.017	60.856	0.000	0.000	0.000	0.000	0.000	0.000
148	A	219	HIS	0	-0.022	-0.012	61.393	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	220	VAL	0	0.039	0.038	54.994	0.001	0.001	0.000	0.000	0.000	0.000
150	A	221	PHE	0	-0.024	-0.012	57.879	0.000	0.000	0.000	0.000	0.000	0.000
151	A	222	PRO	0	0.027	0.015	53.470	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	223	VAL	0	0.011	0.003	53.493	0.001	0.001	0.000	0.000	0.000	0.000
153	A	224	SER	0	0.050	0.012	48.343	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	225	SER	0	0.065	0.029	49.440	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	226	SER	0	-0.032	-0.016	50.542	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	227	ILE	0	0.011	0.003	49.356	0.001	0.001	0.000	0.000	0.000	0.000
157	A	228	GLN	0	0.065	0.048	44.326	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	229	ARG	1	0.926	0.963	48.085	0.077	0.077	0.000	0.000	0.000	0.000
159	A	230	LEU	0	-0.116	-0.071	50.157	0.001	0.001	0.000	0.000	0.000	0.000
160	A	231	LEU	0	0.046	0.023	46.273	0.003	0.003	0.000	0.000	0.000	0.000
161	A	232	ASP	-1	-0.845	-0.904	45.397	-0.109	-0.109	0.000	0.000	0.000	0.000
162	A	233	GLN	0	-0.144	-0.084	47.357	0.004	0.004	0.000	0.000	0.000	0.000
163	A	234	GLY	0	0.039	0.021	48.863	0.003	0.003	0.000	0.000	0.000	0.000
164	A	235	LYS	1	0.847	0.938	49.776	0.074	0.074	0.000	0.000	0.000	0.000
165	A	236	SER	0	0.055	0.023	51.481	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	237	SER	0	-0.004	0.006	53.137	0.001	0.001	0.000	0.000	0.000	0.000
167	A	238	LEU	0	-0.040	-0.018	56.002	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	239	ASP	-1	-0.858	-0.912	58.392	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	240	VAL	0	-0.015	-0.026	60.231	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	241	ARG	1	0.889	0.939	63.188	0.050	0.050	0.000	0.000	0.000	0.000
171	A	242	ILE	0	-0.011	-0.012	64.401	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	243	ALA	0	-0.048	-0.022	67.398	0.002	0.002	0.000	0.000	0.000	0.000
173	A	244	CYS	0	-0.024	-0.008	69.259	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	245	GLU	-1	-0.874	-0.929	71.614	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	246	GLN	0	0.019	-0.003	73.100	0.000	0.000	0.000	0.000	0.000	0.000
176	A	248	GLN	0	0.075	0.041	74.458	0.000	0.000	0.000	0.000	0.000	0.000
177	A	249	GLU	-1	-0.906	-0.948	77.853	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	250	SER	0	-0.032	-0.034	75.346	0.000	0.000	0.000	0.000	0.000	0.000
179	A	251	GLY	0	-0.060	-0.020	77.208	0.000	0.000	0.000	0.000	0.000	0.000
180	A	252	ALA	0	-0.044	-0.035	72.656	0.000	0.000	0.000	0.000	0.000	0.000
181	A	253	SER	0	-0.014	-0.020	73.125	0.001	0.001	0.000	0.000	0.000	0.000
182	A	254	LEU	0	-0.002	-0.004	66.520	0.000	0.000	0.000	0.000	0.000	0.000
183	A	255	VAL	0	-0.008	0.004	67.568	0.001	0.001	0.000	0.000	0.000	0.000
184	A	256	LEU	0	-0.037	-0.021	66.875	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	257	LEU	0	0.030	0.010	67.907	0.000	0.000	0.000	0.000	0.000	0.000
186	A	258	GLY	0	-0.022	-0.008	68.191	0.000	0.000	0.000	0.000	0.000	0.000
187	A	283	GLU	-1	-0.859	-0.933	68.757	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	284	GLU	-1	-0.827	-0.918	70.973	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	285	LYS	1	0.882	0.938	70.151	0.031	0.031	0.000	0.000	0.000	0.000
190	A	286	GLU	-1	-0.896	-0.973	69.802	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	287	GLN	0	-0.015	0.007	66.853	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	288	SER	0	-0.075	-0.040	64.052	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	289	HIS	1	0.838	0.922	63.765	0.038	0.038	0.000	0.000	0.000	0.000
194	A	290	ARG	1	1.002	1.015	62.559	0.039	0.039	0.000	0.000	0.000	0.000
195	A	291	PRO	0	0.011	0.016	62.049	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	292	PHE	0	-0.009	-0.009	55.546	0.001	0.001	0.000	0.000	0.000	0.000
197	A	293	LEU	0	0.006	0.001	53.479	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	294	MET	0	-0.034	-0.003	48.458	0.001	0.001	0.000	0.000	0.000	0.000
199	A	295	LEU	0	0.005	-0.016	47.250	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	296	GLN	0	0.040	0.038	42.508	0.006	0.006	0.000	0.000	0.000	0.000
201	A	297	ALA	0	0.006	-0.006	42.751	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	298	ARG	1	0.973	0.994	35.017	0.156	0.156	0.000	0.000	0.000	0.000
203	A	299	GLN	0	-0.022	0.008	34.972	-0.007	-0.007	0.000	0.000	0.000	0.000

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