FMO DATABASE

FMODB ID: 7GR1K

Calculation Name: 5E27-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E27

Chain ID: A

ChEMBL ID:

UniProt ID: P9WG29

Base Structure: X-ray

Registration Date: 2023-06-20

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1894888.095145
FMO2-HF: Nuclear repulsion	1811837.156263
FMO2-HF: Total energy	-83050.938882
FMO2-MP2: Total energy	-83294.757327

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:137:SER)

Summations of interaction energy for fragment #1(A:137:SER)

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.
-15.576	-12.968	6.229	-3.77	-5.065	0.015

Interaction energy analysis for fragmet #1(A:137:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.024

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	139	LYS	1	0.846	0.913	2.211	-14.930	-12.881	3.935	-2.628	-3.356	0.019
4	A	140	THR	0	-0.056	-0.037	6.215	0.179	0.179	0.000	0.000	0.000	0.000
5	A	141	VAL	0	0.006	0.009	7.049	0.034	0.034	0.000	0.000	0.000	0.000
6	A	142	GLN	0	0.012	0.012	9.790	0.000	0.000	0.000	0.000	0.000	0.000
7	A	143	LEU	0	0.008	0.012	13.055	0.011	0.011	0.000	0.000	0.000	0.000
8	A	144	ASN	0	-0.031	-0.024	14.678	0.004	0.004	0.000	0.000	0.000	0.000
9	A	145	ASP	-1	-0.778	-0.883	17.780	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	146	GLY	0	0.024	0.013	19.490	0.002	0.002	0.000	0.000	0.000	0.000
11	A	147	GLY	0	0.010	0.005	22.187	0.001	0.001	0.000	0.000	0.000	0.000
12	A	148	LEU	0	-0.039	-0.019	21.225	0.003	0.003	0.000	0.000	0.000	0.000
13	A	149	VAL	0	-0.015	-0.008	18.068	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	150	ARG	1	0.875	0.942	14.511	0.050	0.050	0.000	0.000	0.000	0.000
15	A	151	THR	0	0.007	-0.002	11.362	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	152	VAL	0	-0.071	-0.038	8.362	0.010	0.010	0.000	0.000	0.000	0.000
17	A	153	HIS	0	0.018	0.002	6.550	0.014	0.014	0.000	0.000	0.000	0.000
18	A	154	LEU	0	-0.005	0.005	4.894	-0.344	-0.236	-0.001	-0.007	-0.099	0.000
19	A	155	PRO	0	-0.011	0.001	2.331	-1.247	-0.807	2.275	-1.199	-1.516	-0.003
20	A	156	ALA	0	0.006	0.000	3.403	0.226	0.237	0.020	0.064	-0.094	-0.001
21	A	157	PRO	0	0.001	0.001	5.505	0.550	0.550	0.000	0.000	0.000	0.000
22	A	158	ASN	0	0.020	0.004	7.823	0.078	0.078	0.000	0.000	0.000	0.000
23	A	159	VAL	0	0.059	0.033	9.551	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	160	ALA	0	0.031	0.024	11.146	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	161	GLY	0	0.017	0.022	10.326	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	162	LEU	0	0.013	0.000	6.415	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	163	LEU	0	0.000	-0.003	9.188	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	164	SER	0	-0.043	-0.041	12.784	0.003	0.003	0.000	0.000	0.000	0.000
29	A	165	ALA	0	-0.011	-0.002	9.115	0.005	0.005	0.000	0.000	0.000	0.000
30	A	166	ALA	0	-0.048	-0.011	11.094	0.008	0.008	0.000	0.000	0.000	0.000
31	A	167	GLY	0	0.028	0.013	12.456	0.028	0.028	0.000	0.000	0.000	0.000
32	A	168	VAL	0	-0.047	-0.016	15.057	0.013	0.013	0.000	0.000	0.000	0.000
33	A	169	PRO	0	0.076	0.038	16.173	0.004	0.004	0.000	0.000	0.000	0.000
34	A	170	LEU	0	-0.026	-0.002	17.162	0.007	0.007	0.000	0.000	0.000	0.000
35	A	171	LEU	0	-0.028	-0.026	19.019	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	172	GLN	0	0.006	-0.009	22.632	0.005	0.005	0.000	0.000	0.000	0.000
37	A	173	SER	0	-0.001	0.005	26.123	0.001	0.001	0.000	0.000	0.000	0.000
38	A	174	ASP	-1	-0.715	-0.802	21.620	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	175	HIS	0	-0.037	-0.011	21.755	0.000	0.000	0.000	0.000	0.000	0.000
40	A	176	VAL	0	-0.006	-0.011	15.978	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	177	VAL	0	-0.010	0.024	18.667	0.003	0.003	0.000	0.000	0.000	0.000
42	A	178	PRO	0	0.065	0.012	14.018	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	179	ALA	0	0.056	0.020	16.464	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	180	ALA	0	0.055	0.017	15.634	0.014	0.014	0.000	0.000	0.000	0.000
45	A	181	THR	0	-0.021	-0.015	14.382	0.004	0.004	0.000	0.000	0.000	0.000
46	A	182	ALA	0	-0.027	-0.001	13.742	0.009	0.009	0.000	0.000	0.000	0.000
47	A	183	PRO	0	0.041	0.004	9.555	0.015	0.015	0.000	0.000	0.000	0.000
48	A	184	ILE	0	-0.014	-0.001	5.479	-0.130	-0.130	0.000	0.000	0.000	0.000
49	A	185	VAL	0	-0.004	-0.004	6.895	0.359	0.359	0.000	0.000	0.000	0.000
50	A	186	GLU	-1	-0.735	-0.855	6.667	-0.385	-0.385	0.000	0.000	0.000	0.000
51	A	187	GLY	0	0.000	-0.002	8.753	0.032	0.032	0.000	0.000	0.000	0.000
52	A	188	MET	0	-0.074	-0.006	9.609	0.010	0.010	0.000	0.000	0.000	0.000
53	A	189	GLN	0	-0.004	-0.013	12.066	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	190	ILE	0	-0.007	-0.006	10.450	0.012	0.012	0.000	0.000	0.000	0.000
55	A	191	GLN	0	-0.013	0.001	14.990	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	192	VAL	0	0.007	-0.005	16.907	0.002	0.002	0.000	0.000	0.000	0.000
57	A	193	THR	0	-0.012	0.012	19.707	0.000	0.000	0.000	0.000	0.000	0.000
58	A	194	ARG	1	0.694	0.795	17.477	0.025	0.025	0.000	0.000	0.000	0.000
59	A	195	ASN	0	-0.011	-0.023	24.208	0.002	0.002	0.000	0.000	0.000	0.000
60	A	196	ARG	1	0.824	0.886	21.997	0.019	0.019	0.000	0.000	0.000	0.000
61	A	197	ILE	0	0.028	0.018	28.903	0.002	0.002	0.000	0.000	0.000	0.000
62	A	198	LYS	1	0.801	0.891	30.391	0.005	0.005	0.000	0.000	0.000	0.000
63	A	199	LYS	1	0.956	0.979	32.729	0.014	0.014	0.000	0.000	0.000	0.000
64	A	200	VAL	0	0.032	0.016	35.043	0.000	0.000	0.000	0.000	0.000	0.000
65	A	201	THR	0	-0.017	-0.007	37.547	0.000	0.000	0.000	0.000	0.000	0.000
66	A	202	GLU	-1	-0.842	-0.892	40.786	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	203	ARG	1	0.869	0.931	43.517	0.002	0.002	0.000	0.000	0.000	0.000
68	A	204	LEU	0	0.000	-0.004	46.764	0.001	0.001	0.000	0.000	0.000	0.000
69	A	205	PRO	0	0.047	0.010	49.700	0.000	0.000	0.000	0.000	0.000	0.000
70	A	206	LEU	0	-0.023	0.006	52.924	0.000	0.000	0.000	0.000	0.000	0.000
71	A	207	PRO	0	0.022	-0.007	54.979	0.000	0.000	0.000	0.000	0.000	0.000
72	A	208	PRO	0	0.004	0.015	58.142	0.000	0.000	0.000	0.000	0.000	0.000
73	A	209	ASN	0	-0.006	0.003	60.350	0.000	0.000	0.000	0.000	0.000	0.000
74	A	210	ALA	0	0.028	0.011	62.639	0.000	0.000	0.000	0.000	0.000	0.000
75	A	211	ARG	1	0.867	0.930	65.662	0.002	0.002	0.000	0.000	0.000	0.000
76	A	212	ARG	1	0.816	0.870	68.430	0.003	0.003	0.000	0.000	0.000	0.000
77	A	213	VAL	0	-0.036	-0.015	71.126	0.000	0.000	0.000	0.000	0.000	0.000
78	A	214	GLU	-1	-0.859	-0.920	74.865	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	215	ASP	-1	-0.797	-0.887	77.903	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	216	PRO	0	0.038	0.027	80.713	0.000	0.000	0.000	0.000	0.000	0.000
81	A	217	GLU	-1	-0.864	-0.939	83.745	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	218	MET	0	-0.055	-0.010	78.288	0.000	0.000	0.000	0.000	0.000	0.000
83	A	219	ASN	0	-0.007	-0.026	80.915	0.000	0.000	0.000	0.000	0.000	0.000
84	A	220	MET	0	-0.021	-0.005	77.733	0.000	0.000	0.000	0.000	0.000	0.000
85	A	221	SER	0	-0.083	-0.045	76.309	0.000	0.000	0.000	0.000	0.000	0.000
86	A	222	ARG	1	0.907	0.952	75.340	0.001	0.001	0.000	0.000	0.000	0.000
87	A	223	GLU	-1	-0.766	-0.849	70.489	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	224	VAL	0	-0.050	-0.042	72.932	0.000	0.000	0.000	0.000	0.000	0.000
89	A	225	VAL	0	-0.021	-0.004	67.614	0.000	0.000	0.000	0.000	0.000	0.000
90	A	226	GLU	-1	-0.899	-0.928	70.804	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	227	ASP	-1	-0.857	-0.927	69.537	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	228	PRO	0	-0.029	-0.022	65.968	0.000	0.000	0.000	0.000	0.000	0.000
93	A	229	GLY	0	0.050	0.030	65.114	0.000	0.000	0.000	0.000	0.000	0.000
94	A	230	VAL	0	-0.085	-0.047	61.532	0.000	0.000	0.000	0.000	0.000	0.000
95	A	231	PRO	0	-0.008	-0.013	58.395	0.000	0.000	0.000	0.000	0.000	0.000
96	A	232	GLY	0	0.054	0.042	57.149	0.000	0.000	0.000	0.000	0.000	0.000
97	A	233	THR	0	-0.120	-0.069	50.853	0.000	0.000	0.000	0.000	0.000	0.000
98	A	234	GLN	0	-0.001	-0.016	49.939	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	235	ASP	-1	-0.793	-0.881	44.814	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	236	VAL	0	0.014	-0.006	44.973	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	237	THR	0	-0.070	-0.039	39.370	0.000	0.000	0.000	0.000	0.000	0.000
102	A	238	PHE	0	0.075	0.023	40.221	0.000	0.000	0.000	0.000	0.000	0.000
103	A	239	ALA	0	-0.033	-0.008	37.407	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	240	VAL	0	0.019	-0.005	35.300	0.001	0.001	0.000	0.000	0.000	0.000
105	A	241	ALA	0	0.026	0.022	33.723	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	242	GLU	-1	-0.820	-0.903	30.514	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	243	VAL	0	0.022	0.003	28.450	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	244	ASN	0	-0.016	-0.027	25.498	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	245	GLY	0	0.002	0.014	26.926	0.001	0.001	0.000	0.000	0.000	0.000
110	A	246	VAL	0	-0.017	-0.002	28.633	0.001	0.001	0.000	0.000	0.000	0.000
111	A	247	GLU	-1	-0.805	-0.882	32.249	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	248	THR	0	-0.064	-0.038	34.031	0.001	0.001	0.000	0.000	0.000	0.000
113	A	249	GLY	0	0.032	0.019	36.621	0.000	0.000	0.000	0.000	0.000	0.000
114	A	250	ARG	1	0.724	0.827	37.937	0.002	0.002	0.000	0.000	0.000	0.000
115	A	251	LEU	0	0.024	0.017	40.334	0.000	0.000	0.000	0.000	0.000	0.000
116	A	252	PRO	0	-0.009	0.010	41.895	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	253	VAL	0	-0.030	-0.030	40.105	0.000	0.000	0.000	0.000	0.000	0.000
118	A	254	ALA	0	-0.011	-0.006	43.290	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	255	ASN	0	-0.022	-0.012	44.997	0.001	0.001	0.000	0.000	0.000	0.000
120	A	256	VAL	0	-0.014	0.008	46.365	0.000	0.000	0.000	0.000	0.000	0.000
121	A	257	VAL	0	0.032	0.022	48.934	0.000	0.000	0.000	0.000	0.000	0.000
122	A	258	VAL	0	-0.069	-0.035	48.515	0.000	0.000	0.000	0.000	0.000	0.000
123	A	259	THR	0	0.002	-0.005	51.870	0.000	0.000	0.000	0.000	0.000	0.000
124	A	260	PRO	0	0.009	-0.008	55.311	0.000	0.000	0.000	0.000	0.000	0.000
125	A	261	ALA	0	0.024	0.028	57.943	0.000	0.000	0.000	0.000	0.000	0.000
126	A	262	HIS	0	-0.049	-0.017	59.803	0.000	0.000	0.000	0.000	0.000	0.000
127	A	263	GLU	-1	-0.846	-0.931	63.640	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	264	ALA	0	0.007	0.025	65.368	0.000	0.000	0.000	0.000	0.000	0.000
129	A	265	VAL	0	-0.028	-0.012	66.918	0.000	0.000	0.000	0.000	0.000	0.000
130	A	266	VAL	0	-0.014	-0.019	67.736	0.000	0.000	0.000	0.000	0.000	0.000
131	A	267	ARG	1	0.819	0.887	71.005	0.001	0.001	0.000	0.000	0.000	0.000
132	A	268	VAL	0	-0.028	-0.027	72.340	0.000	0.000	0.000	0.000	0.000	0.000
133	A	269	GLY	0	0.014	0.007	75.459	0.000	0.000	0.000	0.000	0.000	0.000
134	A	270	THR	0	-0.045	-0.053	78.189	0.000	0.000	0.000	0.000	0.000	0.000
135	A	271	LYS	1	0.794	0.917	80.573	0.001	0.001	0.000	0.000	0.000	0.000
136	A	272	PRO	0	0.003	0.006	83.953	0.000	0.000	0.000	0.000	0.000	0.000
137	A	273	GLY	0	-0.008	0.006	85.235	0.000	0.000	0.000	0.000	0.000	0.000
138	A	274	THR	0	-0.047	-0.032	82.391	0.000	0.000	0.000	0.000	0.000	0.000
139	A	275	GLU	-1	-0.768	-0.890	80.221	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	276	VAL	0	-0.021	0.005	77.661	0.000	0.000	0.000	0.000	0.000	0.000
141	A	277	PRO	0	-0.035	0.000	77.599	0.000	0.000	0.000	0.000	0.000	0.000
142	A	278	PRO	0	-0.011	-0.009	73.742	0.000	0.000	0.000	0.000	0.000	0.000
143	A	279	VAL	0	0.029	0.014	74.461	0.000	0.000	0.000	0.000	0.000	0.000
144	A	280	ILE	0	0.005	0.006	74.096	0.000	0.000	0.000	0.000	0.000	0.000
145	A	281	ASP	-1	-0.728	-0.846	75.626	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	282	GLY	0	0.003	0.004	74.202	0.000	0.000	0.000	0.000	0.000	0.000
147	A	283	SER	0	0.002	-0.004	72.358	0.000	0.000	0.000	0.000	0.000	0.000
148	A	284	ILE	0	0.012	0.000	74.207	0.000	0.000	0.000	0.000	0.000	0.000
149	A	285	TRP	0	0.016	0.003	77.614	0.000	0.000	0.000	0.000	0.000	0.000
150	A	286	ASP	-1	-0.756	-0.859	74.223	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	287	ALA	0	-0.026	0.005	76.755	0.000	0.000	0.000	0.000	0.000	0.000
152	A	288	ILE	0	-0.025	-0.018	77.965	0.000	0.000	0.000	0.000	0.000	0.000
153	A	289	ALA	0	0.069	0.041	78.667	0.000	0.000	0.000	0.000	0.000	0.000
154	A	290	GLY	0	-0.029	-0.020	78.190	0.000	0.000	0.000	0.000	0.000	0.000
155	A	291	CYS	0	-0.104	-0.032	78.971	0.000	0.000	0.000	0.000	0.000	0.000
156	A	292	GLU	-1	-0.853	-0.950	82.126	0.000	0.000	0.000	0.000	0.000	0.000
157	A	293	ALA	0	-0.013	0.014	82.161	0.000	0.000	0.000	0.000	0.000	0.000
158	A	294	GLY	0	-0.007	0.008	80.084	0.000	0.000	0.000	0.000	0.000	0.000
159	A	295	GLY	0	-0.030	-0.021	77.028	0.000	0.000	0.000	0.000	0.000	0.000
160	A	296	ASN	0	-0.036	-0.018	77.625	0.000	0.000	0.000	0.000	0.000	0.000
161	A	297	TRP	0	0.056	-0.003	76.758	0.000	0.000	0.000	0.000	0.000	0.000
162	A	298	ALA	0	0.029	0.035	80.441	0.000	0.000	0.000	0.000	0.000	0.000
163	A	299	ILE	0	-0.043	-0.012	82.382	0.000	0.000	0.000	0.000	0.000	0.000
164	A	300	ASN	0	-0.039	-0.044	84.695	0.000	0.000	0.000	0.000	0.000	0.000
165	A	301	THR	0	-0.005	-0.010	88.246	0.000	0.000	0.000	0.000	0.000	0.000
166	A	302	GLY	0	-0.013	0.012	90.022	0.000	0.000	0.000	0.000	0.000	0.000
167	A	303	ASN	0	-0.009	-0.015	91.017	0.000	0.000	0.000	0.000	0.000	0.000
168	A	304	GLY	0	0.005	0.004	94.546	0.000	0.000	0.000	0.000	0.000	0.000
169	A	305	TYR	0	-0.092	-0.038	91.247	0.000	0.000	0.000	0.000	0.000	0.000
170	A	306	TYR	0	-0.034	-0.018	88.993	0.000	0.000	0.000	0.000	0.000	0.000
171	A	307	GLY	0	0.058	0.031	84.732	0.000	0.000	0.000	0.000	0.000	0.000
172	A	308	GLY	0	-0.053	-0.019	81.821	0.000	0.000	0.000	0.000	0.000	0.000
173	A	309	VAL	0	-0.036	-0.029	82.684	0.000	0.000	0.000	0.000	0.000	0.000
174	A	310	GLN	0	-0.023	-0.006	85.179	0.000	0.000	0.000	0.000	0.000	0.000
175	A	311	PHE	0	0.044	0.028	86.582	0.000	0.000	0.000	0.000	0.000	0.000
176	A	312	ASP	-1	-0.805	-0.862	90.209	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	313	GLN	0	-0.064	-0.065	93.364	0.000	0.000	0.000	0.000	0.000	0.000
178	A	314	GLY	0	0.032	0.024	95.171	0.000	0.000	0.000	0.000	0.000	0.000
179	A	315	THR	0	-0.067	-0.089	93.355	0.000	0.000	0.000	0.000	0.000	0.000
180	A	316	TRP	0	-0.005	0.020	85.631	0.000	0.000	0.000	0.000	0.000	0.000
181	A	317	GLU	-1	-0.891	-0.937	91.961	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	318	ALA	0	-0.046	-0.025	94.651	0.000	0.000	0.000	0.000	0.000	0.000
183	A	319	ASN	0	-0.076	-0.045	90.086	0.000	0.000	0.000	0.000	0.000	0.000
184	A	320	GLY	0	0.017	0.013	90.566	0.000	0.000	0.000	0.000	0.000	0.000
185	A	321	GLY	0	0.065	0.006	88.207	0.000	0.000	0.000	0.000	0.000	0.000
186	A	322	LEU	0	-0.045	-0.022	88.454	0.000	0.000	0.000	0.000	0.000	0.000
187	A	323	ARG	1	0.809	0.922	84.219	0.002	0.002	0.000	0.000	0.000	0.000
188	A	324	TYR	0	-0.053	-0.041	82.390	0.000	0.000	0.000	0.000	0.000	0.000
189	A	325	ALA	0	0.075	0.031	85.653	0.000	0.000	0.000	0.000	0.000	0.000
190	A	326	PRO	0	0.002	-0.004	87.672	0.000	0.000	0.000	0.000	0.000	0.000
191	A	327	ARG	1	0.876	0.927	89.224	0.000	0.000	0.000	0.000	0.000	0.000
192	A	328	ALA	0	0.042	0.029	86.560	0.000	0.000	0.000	0.000	0.000	0.000
193	A	329	ASP	-1	-0.784	-0.887	84.735	0.000	0.000	0.000	0.000	0.000	0.000
194	A	330	LEU	0	-0.078	-0.033	84.168	0.000	0.000	0.000	0.000	0.000	0.000
195	A	331	ALA	0	0.004	0.016	82.772	0.000	0.000	0.000	0.000	0.000	0.000
196	A	332	THR	0	-0.010	-0.033	77.217	0.000	0.000	0.000	0.000	0.000	0.000
197	A	333	ARG	1	0.805	0.860	73.232	0.001	0.001	0.000	0.000	0.000	0.000
198	A	334	GLU	-1	-0.844	-0.921	74.589	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	335	GLU	-1	-0.746	-0.820	77.864	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	336	GLN	0	-0.028	-0.042	81.271	0.000	0.000	0.000	0.000	0.000	0.000
201	A	337	ILE	0	-0.008	-0.004	77.627	0.000	0.000	0.000	0.000	0.000	0.000
202	A	338	ALA	0	-0.024	-0.006	80.952	0.000	0.000	0.000	0.000	0.000	0.000
203	A	339	VAL	0	-0.031	0.007	82.509	0.000	0.000	0.000	0.000	0.000	0.000
204	A	340	ALA	0	0.017	0.006	84.004	0.000	0.000	0.000	0.000	0.000	0.000
205	A	341	GLU	-1	-0.789	-0.900	80.241	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	342	VAL	0	-0.013	0.012	85.004	0.000	0.000	0.000	0.000	0.000	0.000
207	A	343	THR	0	-0.001	-0.006	88.348	0.000	0.000	0.000	0.000	0.000	0.000
208	A	344	ARG	1	0.738	0.855	80.045	0.002	0.002	0.000	0.000	0.000	0.000
209	A	345	LEU	0	-0.031	-0.019	84.739	0.000	0.000	0.000	0.000	0.000	0.000
210	A	346	ARG	1	0.907	0.969	88.225	0.001	0.001	0.000	0.000	0.000	0.000
211	A	347	GLN	0	-0.023	-0.017	90.663	0.000	0.000	0.000	0.000	0.000	0.000
212	A	348	GLY	0	0.016	0.025	87.385	0.000	0.000	0.000	0.000	0.000	0.000
213	A	349	TRP	0	0.012	-0.029	80.163	0.000	0.000	0.000	0.000	0.000	0.000
214	A	350	GLY	0	-0.002	0.000	86.675	0.000	0.000	0.000	0.000	0.000	0.000
215	A	351	ALA	0	-0.022	-0.004	89.688	0.000	0.000	0.000	0.000	0.000	0.000
216	A	352	TRP	0	0.025	0.014	86.852	0.000	0.000	0.000	0.000	0.000	0.000
217	A	353	PRO	0	-0.002	0.004	87.901	0.000	0.000	0.000	0.000	0.000	0.000
218	A	354	VAL	0	0.024	-0.003	87.684	0.000	0.000	0.000	0.000	0.000	0.000
219	A	356	ALA	0	0.029	0.018	83.498	0.000	0.000	0.000	0.000	0.000	0.000
220	A	357	ALA	0	-0.018	-0.006	83.819	0.000	0.000	0.000	0.000	0.000	0.000
221	A	358	ARG	1	0.886	0.924	81.439	0.000	0.000	0.000	0.000	0.000	0.000
222	A	359	ALA	0	-0.009	0.002	79.628	0.000	0.000	0.000	0.000	0.000	0.000
223	A	360	GLY	0	-0.013	0.009	79.129	0.000	0.000	0.000	0.000	0.000	0.000
224	A	361	ALA	0	-0.060	-0.024	80.830	0.000	0.000	0.000	0.000	0.000	0.000
225	A	362	ARG	1	0.854	0.912	79.440	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:137:SER)