FMO DATABASE

FMODB ID: JLMM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1937754.324757
FMO2-HF: Nuclear repulsion	1856392.806177
FMO2-HF: Total energy	-81361.51858
FMO2-MP2: Total energy	-81598.251824

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.
-0.925	1.708	1.47	-1.574	-2.53	0

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 : 0.028 / q_NPA : -0.001

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	-0.887	-0.932	3.921	0.457	2.038	-0.008	-0.608	-0.965	0.001
4	A	54	MET	0	0.034	0.014	2.385	-1.693	-0.860	1.478	-0.918	-1.394	-0.001
5	A	55	VAL	0	-0.003	-0.002	3.982	-0.084	0.135	0.000	-0.048	-0.171	0.000
6	A	56	GLU	-1	-0.832	-0.931	6.642	0.286	0.286	0.000	0.000	0.000	0.000
7	A	57	ALA	0	0.002	0.016	8.370	0.041	0.041	0.000	0.000	0.000	0.000
8	A	58	VAL	0	0.016	0.002	8.726	0.038	0.038	0.000	0.000	0.000	0.000
9	A	59	LYS	1	0.844	0.925	8.837	0.275	0.275	0.000	0.000	0.000	0.000
10	A	60	LYS	1	0.856	0.934	12.719	0.059	0.059	0.000	0.000	0.000	0.000
11	A	61	HIS	0	0.043	0.027	13.825	0.059	0.059	0.000	0.000	0.000	0.000
12	A	62	ILE	0	0.036	0.011	13.719	0.019	0.019	0.000	0.000	0.000	0.000
13	A	63	LEU	0	-0.039	-0.026	16.504	0.032	0.032	0.000	0.000	0.000	0.000
14	A	64	ASN	0	-0.008	-0.002	17.778	0.043	0.043	0.000	0.000	0.000	0.000
15	A	65	MET	0	0.002	0.009	19.498	0.020	0.020	0.000	0.000	0.000	0.000
16	A	66	LEU	0	-0.029	-0.004	20.100	0.006	0.006	0.000	0.000	0.000	0.000
17	A	67	HIS	0	-0.054	-0.025	23.066	0.019	0.019	0.000	0.000	0.000	0.000
18	A	68	LEU	0	0.009	0.011	21.800	0.018	0.018	0.000	0.000	0.000	0.000
19	A	69	LYS	1	0.948	0.963	21.201	-0.101	-0.101	0.000	0.000	0.000	0.000
20	A	70	LYS	1	0.783	0.860	19.500	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	71	ARG	1	0.985	0.986	16.953	0.032	0.032	0.000	0.000	0.000	0.000
22	A	72	PRO	0	0.061	0.032	19.487	0.026	0.026	0.000	0.000	0.000	0.000
23	A	73	ASP	-1	-0.796	-0.872	21.304	0.057	0.057	0.000	0.000	0.000	0.000
24	A	74	VAL	0	-0.035	-0.023	20.889	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	75	THR	0	0.009	0.011	23.480	0.008	0.008	0.000	0.000	0.000	0.000
26	A	76	GLN	0	0.014	0.009	26.417	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	77	PRO	0	-0.017	0.005	26.578	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	78	VAL	0	0.047	0.014	29.055	0.005	0.005	0.000	0.000	0.000	0.000
29	A	79	PRO	0	0.038	0.008	31.058	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	80	LYS	1	1.006	0.991	27.500	0.130	0.130	0.000	0.000	0.000	0.000
31	A	81	ALA	0	0.043	0.026	31.416	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	82	ALA	0	0.005	0.006	34.870	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	83	LEU	0	0.021	0.013	28.140	0.000	0.000	0.000	0.000	0.000	0.000
34	A	84	LEU	0	0.034	0.007	29.235	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	85	ASN	0	0.008	0.013	32.908	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	86	ALA	0	0.007	0.006	34.855	0.000	0.000	0.000	0.000	0.000	0.000
37	A	87	ILE	0	0.018	0.003	30.047	0.001	0.001	0.000	0.000	0.000	0.000
38	A	88	ARG	1	0.965	0.993	33.879	0.101	0.101	0.000	0.000	0.000	0.000
39	A	89	LYS	1	0.861	0.923	36.048	0.082	0.082	0.000	0.000	0.000	0.000
40	A	90	LEU	0	-0.016	-0.018	35.807	0.004	0.004	0.000	0.000	0.000	0.000
41	A	91	HIS	1	0.793	0.891	36.206	0.121	0.121	0.000	0.000	0.000	0.000
42	A	92	VAL	0	0.069	0.041	31.935	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	93	GLY	0	-0.026	-0.015	30.494	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	94	LYS	1	0.826	0.907	30.499	0.234	0.234	0.000	0.000	0.000	0.000
45	A	95	VAL	0	-0.006	-0.025	30.028	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	96	GLY	0	0.032	0.021	31.400	0.012	0.012	0.000	0.000	0.000	0.000
47	A	97	GLU	-1	-0.889	-0.949	31.573	-0.165	-0.165	0.000	0.000	0.000	0.000
48	A	98	ASN	0	-0.108	-0.049	31.836	0.002	0.002	0.000	0.000	0.000	0.000
49	A	99	GLY	0	0.019	0.024	27.963	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	100	TYR	0	-0.050	-0.027	24.104	0.010	0.010	0.000	0.000	0.000	0.000
51	A	101	VAL	0	-0.016	-0.012	25.020	0.013	0.013	0.000	0.000	0.000	0.000
52	A	102	GLU	-1	-0.768	-0.863	25.236	-0.280	-0.280	0.000	0.000	0.000	0.000
53	A	103	ILE	0	0.021	0.013	24.559	0.022	0.022	0.000	0.000	0.000	0.000
54	A	104	GLU	-1	-0.887	-0.927	28.191	-0.149	-0.149	0.000	0.000	0.000	0.000
55	A	105	ASP	-1	-0.834	-0.895	31.640	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	106	ASP	-1	-0.857	-0.914	26.628	-0.271	-0.271	0.000	0.000	0.000	0.000
57	A	107	ILE	0	0.030	0.005	27.019	0.001	0.001	0.000	0.000	0.000	0.000
58	A	108	GLY	0	0.002	0.007	25.709	0.000	0.000	0.000	0.000	0.000	0.000
59	A	109	ARG	1	0.902	0.931	26.525	0.267	0.267	0.000	0.000	0.000	0.000
60	A	110	ARG	1	0.791	0.864	29.220	0.162	0.162	0.000	0.000	0.000	0.000
61	A	111	ALA	0	0.013	0.009	27.401	0.009	0.009	0.000	0.000	0.000	0.000
62	A	112	GLU	-1	-0.922	-0.959	26.955	-0.304	-0.304	0.000	0.000	0.000	0.000
63	A	113	MET	0	-0.040	-0.023	29.263	0.009	0.009	0.000	0.000	0.000	0.000
64	A	114	ASN	0	-0.077	-0.053	32.262	0.012	0.012	0.000	0.000	0.000	0.000
65	A	115	GLU	-1	-0.885	-0.945	27.122	-0.287	-0.287	0.000	0.000	0.000	0.000
66	A	116	LEU	0	-0.041	-0.003	31.636	0.002	0.002	0.000	0.000	0.000	0.000
67	A	117	MET	0	-0.042	-0.030	33.783	0.009	0.009	0.000	0.000	0.000	0.000
68	A	118	GLU	-1	-0.908	-0.950	32.912	-0.169	-0.169	0.000	0.000	0.000	0.000
69	A	119	GLN	0	-0.070	-0.026	30.993	0.002	0.002	0.000	0.000	0.000	0.000
70	A	120	THR	0	-0.067	-0.050	36.061	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	121	SER	0	-0.003	-0.003	39.627	0.003	0.003	0.000	0.000	0.000	0.000
72	A	122	GLU	-1	-0.971	-0.995	42.829	-0.107	-0.107	0.000	0.000	0.000	0.000
73	A	123	ILE	0	-0.041	-0.022	46.390	0.004	0.004	0.000	0.000	0.000	0.000
74	A	124	ILE	0	-0.018	-0.009	49.509	0.001	0.001	0.000	0.000	0.000	0.000
75	A	125	THR	0	0.015	0.007	52.990	0.002	0.002	0.000	0.000	0.000	0.000
76	A	126	PHE	0	-0.012	-0.028	55.248	0.001	0.001	0.000	0.000	0.000	0.000
77	A	127	ALA	0	-0.033	-0.007	58.796	0.000	0.000	0.000	0.000	0.000	0.000
78	A	128	GLU	-1	-0.911	-0.953	61.679	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	129	SER	0	-0.054	-0.032	63.998	0.000	0.000	0.000	0.000	0.000	0.000
80	A	130	GLY	0	0.043	0.028	67.030	0.000	0.000	0.000	0.000	0.000	0.000
81	A	131	THR	0	0.014	0.000	67.708	0.001	0.001	0.000	0.000	0.000	0.000
82	A	132	ALA	0	-0.003	0.008	69.673	0.002	0.002	0.000	0.000	0.000	0.000
83	A	133	ARG	1	0.973	0.963	71.075	0.045	0.045	0.000	0.000	0.000	0.000
84	A	134	LYS	1	0.938	0.967	70.422	0.048	0.048	0.000	0.000	0.000	0.000
85	A	135	THR	0	0.016	0.004	66.144	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	136	LEU	0	-0.045	-0.001	63.288	0.002	0.002	0.000	0.000	0.000	0.000
87	A	137	HIS	1	0.843	0.887	60.904	0.065	0.065	0.000	0.000	0.000	0.000
88	A	138	PHE	0	-0.014	-0.017	57.395	0.001	0.001	0.000	0.000	0.000	0.000
89	A	139	GLU	-1	-0.744	-0.830	56.519	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	140	ILE	0	-0.027	-0.011	50.290	0.000	0.000	0.000	0.000	0.000	0.000
91	A	141	SER	0	0.028	0.010	49.549	0.000	0.000	0.000	0.000	0.000	0.000
92	A	142	LYS	1	0.851	0.901	44.518	0.110	0.110	0.000	0.000	0.000	0.000
93	A	143	GLU	-1	-0.813	-0.874	43.171	-0.123	-0.123	0.000	0.000	0.000	0.000
94	A	144	GLY	0	-0.012	-0.021	44.569	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	145	SER	0	-0.101	-0.061	45.313	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	146	ASP	-1	-0.788	-0.871	40.913	-0.125	-0.125	0.000	0.000	0.000	0.000
97	A	147	LEU	0	-0.018	0.016	40.074	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	148	SER	0	-0.034	-0.028	39.062	0.000	0.000	0.000	0.000	0.000	0.000
99	A	149	VAL	0	-0.039	-0.007	37.791	0.001	0.001	0.000	0.000	0.000	0.000
100	A	150	VAL	0	-0.016	-0.014	41.013	0.002	0.002	0.000	0.000	0.000	0.000
101	A	151	GLU	-1	-0.813	-0.864	39.136	-0.167	-0.167	0.000	0.000	0.000	0.000
102	A	152	ARG	1	0.806	0.874	43.402	0.108	0.108	0.000	0.000	0.000	0.000
103	A	153	ALA	0	0.047	0.031	47.103	0.001	0.001	0.000	0.000	0.000	0.000
104	A	154	GLU	-1	-0.821	-0.890	50.337	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	155	VAL	0	0.024	0.019	53.847	0.001	0.001	0.000	0.000	0.000	0.000
106	A	156	TRP	0	-0.032	-0.024	54.731	0.003	0.003	0.000	0.000	0.000	0.000
107	A	157	LEU	0	0.007	0.001	59.402	0.002	0.002	0.000	0.000	0.000	0.000
108	A	158	PHE	0	0.028	0.009	63.226	0.000	0.000	0.000	0.000	0.000	0.000
109	A	159	LEU	0	-0.003	0.009	65.867	0.002	0.002	0.000	0.000	0.000	0.000
110	A	160	LYS	1	0.828	0.904	68.605	0.047	0.047	0.000	0.000	0.000	0.000
111	A	161	VAL	0	0.036	0.011	71.434	0.001	0.001	0.000	0.000	0.000	0.000
112	A	162	PRO	0	0.026	0.017	74.047	0.000	0.000	0.000	0.000	0.000	0.000
113	A	163	LYS	1	0.936	0.959	76.976	0.038	0.038	0.000	0.000	0.000	0.000
114	A	164	ALA	0	0.037	0.024	75.655	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	165	ASN	0	-0.006	0.003	76.397	0.002	0.002	0.000	0.000	0.000	0.000
116	A	166	ARG	1	0.992	0.986	75.594	0.039	0.039	0.000	0.000	0.000	0.000
117	A	167	THR	0	0.009	0.006	76.685	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	168	ARG	1	0.851	0.890	75.171	0.045	0.045	0.000	0.000	0.000	0.000
119	A	169	THR	0	0.011	0.015	71.563	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	170	LYS	1	0.815	0.895	67.343	0.054	0.054	0.000	0.000	0.000	0.000
121	A	171	VAL	0	0.003	0.016	69.501	0.002	0.002	0.000	0.000	0.000	0.000
122	A	172	THR	0	0.006	-0.006	66.935	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	173	ILE	0	-0.032	-0.020	65.090	0.002	0.002	0.000	0.000	0.000	0.000
124	A	174	ARG	1	0.816	0.900	64.310	0.057	0.057	0.000	0.000	0.000	0.000
125	A	175	LEU	0	0.017	0.012	59.919	0.002	0.002	0.000	0.000	0.000	0.000
126	A	176	PHE	0	0.011	-0.006	61.902	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	177	GLN	0	0.075	0.054	56.988	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	178	GLN	0	-0.050	-0.036	61.141	0.001	0.001	0.000	0.000	0.000	0.000
129	A	179	GLN	0	0.026	0.003	57.248	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	180	LYS	1	0.989	1.002	60.772	0.063	0.063	0.000	0.000	0.000	0.000
131	A	202	SER	0	-0.009	-0.007	63.100	0.001	0.001	0.000	0.000	0.000	0.000
132	A	203	GLU	-1	-0.830	-0.902	63.416	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	204	LEU	0	-0.021	0.004	57.255	0.000	0.000	0.000	0.000	0.000	0.000
134	A	205	LEU	0	-0.019	-0.008	60.656	0.001	0.001	0.000	0.000	0.000	0.000
135	A	206	LEU	0	-0.028	-0.011	56.252	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	207	SER	0	0.032	-0.001	57.109	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	208	GLU	-1	-0.864	-0.912	59.474	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	209	LYS	1	0.834	0.925	59.955	0.070	0.070	0.000	0.000	0.000	0.000
139	A	210	VAL	0	0.019	0.017	62.990	0.002	0.002	0.000	0.000	0.000	0.000
140	A	211	VAL	0	-0.020	-0.010	63.721	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	212	ASP	-1	-0.794	-0.878	65.945	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	213	ALA	0	0.032	0.011	67.933	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	214	ARG	1	0.852	0.900	68.991	0.054	0.054	0.000	0.000	0.000	0.000
144	A	215	LYS	1	0.839	0.910	70.556	0.047	0.047	0.000	0.000	0.000	0.000
145	A	216	SER	0	-0.040	-0.020	69.697	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	217	THR	0	0.012	0.027	64.765	0.000	0.000	0.000	0.000	0.000	0.000
147	A	218	TRP	0	0.037	0.018	61.228	0.001	0.001	0.000	0.000	0.000	0.000
148	A	219	HIS	0	-0.035	-0.022	61.575	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	220	VAL	0	0.062	0.048	55.034	0.001	0.001	0.000	0.000	0.000	0.000
150	A	221	PHE	0	0.014	-0.008	57.650	0.002	0.002	0.000	0.000	0.000	0.000
151	A	222	PRO	0	0.042	0.017	52.634	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	223	VAL	0	-0.023	-0.010	52.939	0.002	0.002	0.000	0.000	0.000	0.000
153	A	224	SER	0	0.052	0.022	47.679	0.001	0.001	0.000	0.000	0.000	0.000
154	A	225	SER	0	0.055	0.024	48.542	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	226	SER	0	-0.024	-0.009	49.601	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	227	ILE	0	0.000	0.001	49.254	0.002	0.002	0.000	0.000	0.000	0.000
157	A	228	GLN	0	0.012	0.003	43.191	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	229	ARG	1	0.899	0.945	47.409	0.094	0.094	0.000	0.000	0.000	0.000
159	A	230	LEU	0	-0.106	-0.049	49.571	0.002	0.002	0.000	0.000	0.000	0.000
160	A	231	LEU	0	0.044	0.023	45.925	0.002	0.002	0.000	0.000	0.000	0.000
161	A	232	ASP	-1	-0.824	-0.900	44.910	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	233	GLN	0	-0.093	-0.039	46.755	0.004	0.004	0.000	0.000	0.000	0.000
163	A	234	GLY	0	0.040	0.016	48.483	0.005	0.005	0.000	0.000	0.000	0.000
164	A	235	LYS	1	0.787	0.899	49.401	0.096	0.096	0.000	0.000	0.000	0.000
165	A	236	SER	0	0.065	0.021	50.550	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	237	SER	0	-0.029	-0.027	52.897	0.001	0.001	0.000	0.000	0.000	0.000
167	A	238	LEU	0	-0.075	-0.038	55.652	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	239	ASP	-1	-0.829	-0.891	58.210	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	240	VAL	0	-0.004	-0.017	59.814	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	241	ARG	1	0.855	0.930	62.916	0.060	0.060	0.000	0.000	0.000	0.000
171	A	242	ILE	0	0.006	-0.002	63.697	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	243	ALA	0	-0.049	-0.022	67.010	0.002	0.002	0.000	0.000	0.000	0.000
173	A	244	CYS	0	0.004	0.010	68.514	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	245	GLU	-1	-0.872	-0.927	71.030	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	246	GLN	0	0.069	0.033	72.111	0.000	0.000	0.000	0.000	0.000	0.000
176	A	248	GLN	0	0.021	0.011	74.119	0.001	0.001	0.000	0.000	0.000	0.000
177	A	249	GLU	-1	-0.770	-0.860	77.619	-0.043	-0.043	0.000	0.000	0.000	0.000
178	A	250	SER	0	-0.029	-0.023	75.174	0.001	0.001	0.000	0.000	0.000	0.000
179	A	251	GLY	0	-0.041	-0.012	76.794	0.000	0.000	0.000	0.000	0.000	0.000
180	A	252	ALA	0	-0.025	-0.018	72.838	0.000	0.000	0.000	0.000	0.000	0.000
181	A	253	SER	0	-0.024	-0.026	73.195	0.001	0.001	0.000	0.000	0.000	0.000
182	A	254	LEU	0	0.010	0.000	66.558	0.000	0.000	0.000	0.000	0.000	0.000
183	A	255	VAL	0	-0.023	-0.011	67.777	0.001	0.001	0.000	0.000	0.000	0.000
184	A	256	LEU	0	-0.040	-0.017	66.818	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	257	LEU	0	0.033	0.020	68.395	0.000	0.000	0.000	0.000	0.000	0.000
186	A	258	GLY	0	0.024	-0.006	67.964	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	283	GLU	-1	-0.806	-0.905	69.046	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	284	GLU	-1	-0.858	-0.930	71.508	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	285	LYS	1	0.918	0.960	70.830	0.044	0.044	0.000	0.000	0.000	0.000
190	A	286	GLU	-1	-0.818	-0.880	70.028	-0.049	-0.049	0.000	0.000	0.000	0.000
191	A	287	GLN	0	0.029	0.015	67.228	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	288	SER	0	-0.035	-0.012	64.440	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	289	HIS	1	0.788	0.869	64.103	0.052	0.052	0.000	0.000	0.000	0.000
194	A	290	ARG	1	0.964	0.992	63.350	0.055	0.055	0.000	0.000	0.000	0.000
195	A	291	PRO	0	-0.008	0.001	62.380	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	292	PHE	0	-0.003	-0.002	55.545	0.001	0.001	0.000	0.000	0.000	0.000
197	A	293	LEU	0	-0.003	0.001	53.430	0.000	0.000	0.000	0.000	0.000	0.000
198	A	294	MET	0	-0.003	0.014	48.763	0.000	0.000	0.000	0.000	0.000	0.000
199	A	295	LEU	0	-0.001	-0.018	47.294	0.000	0.000	0.000	0.000	0.000	0.000
200	A	296	GLN	0	0.027	0.021	41.917	0.006	0.006	0.000	0.000	0.000	0.000
201	A	297	ALA	0	-0.013	-0.024	42.894	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	298	ARG	1	0.899	0.952	35.317	0.190	0.190	0.000	0.000	0.000	0.000
203	A	299	GLN	0	0.007	0.001	34.307	-0.002	-0.002	0.000	0.000	0.000	0.000

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