FMO DATABASE

FMODB ID: R53J8

Calculation Name: 3AJA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AJA

Chain ID: A

ChEMBL ID:

UniProt ID: A0R619

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3369341.361197
FMO2-HF: Nuclear repulsion	3268744.833171
FMO2-HF: Total energy	-100596.528026
FMO2-MP2: Total energy	-100884.333589

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:71:ALA)

Summations of interaction energy for fragment #1(A:71:ALA)

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.
-13.292	-34.025	43.844	-13.571	-9.541	-0.005

Interaction energy analysis for fragmet #1(A:71:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.039

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	73	CYS	0	-0.103	-0.049	3.532	-0.456	2.244	-0.029	-1.452	-1.220	0.000
4	A	74	PRO	0	-0.005	0.009	3.828	-0.882	-0.652	0.000	-0.118	-0.114	-0.001
5	A	75	ASP	-1	-0.812	-0.896	4.527	2.429	2.553	-0.001	-0.005	-0.117	0.000
6	A	76	VAL	0	0.008	0.011	6.168	-0.271	-0.271	0.000	0.000	0.000	0.000
7	A	77	MET	0	-0.036	-0.006	9.863	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	78	MET	0	-0.038	-0.030	12.521	0.051	0.051	0.000	0.000	0.000	0.000
9	A	79	VAL	0	0.000	0.000	16.009	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	80	SER	0	0.014	-0.007	18.866	0.033	0.033	0.000	0.000	0.000	0.000
11	A	81	ILE	0	0.009	0.003	22.192	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	82	PRO	0	0.037	0.014	25.296	0.015	0.015	0.000	0.000	0.000	0.000
13	A	83	GLY	0	0.026	0.037	28.431	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	84	THR	0	-0.013	-0.022	31.909	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	85	TRP	0	-0.113	-0.074	34.924	0.006	0.006	0.000	0.000	0.000	0.000
16	A	86	GLU	-1	-0.800	-0.885	31.227	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	87	SER	0	-0.007	-0.013	27.705	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	88	SER	0	0.024	-0.015	29.996	0.004	0.004	0.000	0.000	0.000	0.000
19	A	89	PRO	0	0.001	0.002	29.062	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	90	THR	0	-0.079	-0.045	28.546	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	91	ASP	-1	-0.787	-0.894	27.368	-0.097	-0.097	0.000	0.000	0.000	0.000
22	A	92	ASP	-1	-0.846	-0.931	22.383	-0.192	-0.192	0.000	0.000	0.000	0.000
23	A	93	PRO	0	-0.025	-0.014	20.011	0.011	0.011	0.000	0.000	0.000	0.000
24	A	94	PHE	0	-0.041	-0.019	16.074	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	95	ASN	0	-0.047	-0.017	20.164	0.035	0.035	0.000	0.000	0.000	0.000
26	A	96	PRO	0	0.059	0.072	22.883	0.004	0.004	0.000	0.000	0.000	0.000
27	A	97	THR	0	-0.067	-0.063	26.086	0.018	0.018	0.000	0.000	0.000	0.000
28	A	98	GLN	0	-0.030	0.005	29.316	0.002	0.002	0.000	0.000	0.000	0.000
29	A	99	PHE	0	-0.011	0.013	31.203	0.006	0.006	0.000	0.000	0.000	0.000
30	A	100	PRO	0	-0.001	0.002	31.329	0.003	0.003	0.000	0.000	0.000	0.000
31	A	101	LEU	0	-0.037	-0.030	31.981	0.006	0.006	0.000	0.000	0.000	0.000
32	A	102	SER	0	-0.053	-0.009	29.690	0.004	0.004	0.000	0.000	0.000	0.000
33	A	103	LEU	0	0.054	0.004	30.448	0.005	0.005	0.000	0.000	0.000	0.000
34	A	104	MET	0	0.028	0.009	25.768	0.010	0.010	0.000	0.000	0.000	0.000
35	A	105	SER	0	0.000	0.026	25.447	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	106	ASN	0	-0.108	-0.069	26.090	0.010	0.010	0.000	0.000	0.000	0.000
37	A	107	ILE	0	-0.023	0.005	22.942	0.013	0.013	0.000	0.000	0.000	0.000
38	A	108	SER	0	0.042	-0.006	21.255	0.010	0.010	0.000	0.000	0.000	0.000
39	A	109	LYS	1	0.871	0.936	20.955	0.049	0.049	0.000	0.000	0.000	0.000
40	A	110	PRO	0	0.041	0.018	22.069	0.005	0.005	0.000	0.000	0.000	0.000
41	A	111	LEU	0	-0.032	-0.015	18.022	0.022	0.022	0.000	0.000	0.000	0.000
42	A	112	ALA	0	0.010	0.000	17.365	0.021	0.021	0.000	0.000	0.000	0.000
43	A	113	GLU	-1	-0.961	-0.976	17.582	0.040	0.040	0.000	0.000	0.000	0.000
44	A	114	GLN	0	-0.085	-0.033	18.967	0.032	0.032	0.000	0.000	0.000	0.000
45	A	115	PHE	0	-0.048	-0.023	13.839	0.061	0.061	0.000	0.000	0.000	0.000
46	A	116	GLY	0	0.010	0.018	12.745	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	117	PRO	0	0.021	-0.009	11.332	0.016	0.016	0.000	0.000	0.000	0.000
48	A	118	ASP	-1	-0.935	-0.959	7.084	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	119	ARG	1	0.750	0.873	6.677	-1.405	-1.405	0.000	0.000	0.000	0.000
50	A	120	LEU	0	0.003	-0.004	8.847	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	121	GLN	0	0.019	0.015	11.305	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	122	VAL	0	-0.027	-0.011	12.845	0.013	0.013	0.000	0.000	0.000	0.000
53	A	123	TYR	0	0.017	0.008	16.464	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	124	THR	0	-0.036	-0.034	18.380	0.028	0.028	0.000	0.000	0.000	0.000
55	A	125	THR	0	0.013	-0.010	22.119	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	126	PRO	0	0.005	0.031	23.131	0.019	0.019	0.000	0.000	0.000	0.000
57	A	127	TYR	0	-0.094	-0.079	26.418	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	128	THR	0	-0.077	-0.075	29.265	0.009	0.009	0.000	0.000	0.000	0.000
59	A	129	ALA	0	-0.026	0.017	31.429	0.007	0.007	0.000	0.000	0.000	0.000
60	A	130	GLN	0	0.032	0.014	33.398	0.007	0.007	0.000	0.000	0.000	0.000
61	A	131	PHE	0	0.023	-0.009	37.120	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	132	HIS	0	-0.018	0.005	39.836	0.003	0.003	0.000	0.000	0.000	0.000
63	A	133	ASN	0	0.034	0.010	43.012	0.002	0.002	0.000	0.000	0.000	0.000
64	A	134	PRO	0	-0.020	-0.028	46.286	0.001	0.001	0.000	0.000	0.000	0.000
65	A	135	PHE	0	-0.019	-0.006	49.266	0.001	0.001	0.000	0.000	0.000	0.000
66	A	136	ALA	0	0.002	0.027	48.647	0.002	0.002	0.000	0.000	0.000	0.000
67	A	137	ALA	0	-0.013	-0.019	49.962	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	138	ASP	-1	-0.819	-0.894	44.828	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	139	LYS	1	0.868	0.925	44.945	0.047	0.047	0.000	0.000	0.000	0.000
70	A	140	GLN	0	0.011	0.014	40.558	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	141	MET	0	-0.006	0.018	34.538	0.000	0.000	0.000	0.000	0.000	0.000
72	A	142	SER	0	0.004	-0.040	39.843	0.005	0.005	0.000	0.000	0.000	0.000
73	A	143	TYR	0	-0.034	-0.026	35.758	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	144	ASN	0	0.040	0.025	36.639	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	145	ASP	-1	-0.848	-0.914	35.804	-0.084	-0.084	0.000	0.000	0.000	0.000
76	A	146	SER	0	-0.024	0.000	34.088	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	147	ARG	1	0.922	0.940	32.157	0.053	0.053	0.000	0.000	0.000	0.000
78	A	148	ALA	0	0.026	0.007	30.971	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	149	GLU	-1	-0.893	-0.922	29.886	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	150	GLY	0	0.089	0.037	28.059	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	151	MET	0	0.007	0.028	26.194	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	152	ARG	1	0.865	0.922	25.223	0.116	0.116	0.000	0.000	0.000	0.000
83	A	153	THR	0	-0.006	-0.010	23.957	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	154	THR	0	0.046	0.020	21.408	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	155	VAL	0	0.041	0.013	20.469	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	156	LYS	1	0.762	0.893	19.909	0.351	0.351	0.000	0.000	0.000	0.000
87	A	157	ALA	0	0.027	0.014	18.403	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	158	MET	0	-0.032	-0.021	16.095	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	159	THR	0	-0.025	-0.031	15.235	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	160	ASP	-1	-0.818	-0.884	15.375	-0.521	-0.521	0.000	0.000	0.000	0.000
91	A	161	MET	0	-0.050	-0.020	10.476	-0.205	-0.205	0.000	0.000	0.000	0.000
92	A	162	ASN	0	-0.001	0.011	10.638	-0.198	-0.198	0.000	0.000	0.000	0.000
93	A	163	ASP	-1	-0.920	-0.959	11.111	-0.742	-0.742	0.000	0.000	0.000	0.000
94	A	164	ARG	1	0.824	0.911	9.576	0.967	0.967	0.000	0.000	0.000	0.000
95	A	166	PRO	0	0.021	0.019	7.616	0.200	0.200	0.000	0.000	0.000	0.000
96	A	167	LEU	0	-0.073	-0.033	2.649	-0.631	0.225	0.241	-0.334	-0.762	-0.001
97	A	168	THR	0	-0.018	-0.014	6.075	0.379	0.379	0.000	0.000	0.000	0.000
98	A	169	SER	0	-0.017	-0.001	7.704	0.186	0.186	0.000	0.000	0.000	0.000
99	A	170	TYR	0	0.035	0.007	10.751	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	171	VAL	0	-0.010	-0.001	14.086	0.066	0.066	0.000	0.000	0.000	0.000
101	A	172	ILE	0	0.008	0.010	17.057	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	173	ALA	0	0.042	0.012	20.302	0.025	0.025	0.000	0.000	0.000	0.000
103	A	174	GLY	0	0.047	0.024	23.490	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	175	PHE	0	-0.023	-0.008	26.681	0.013	0.013	0.000	0.000	0.000	0.000
105	A	176	SER	0	0.097	0.038	30.228	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	177	GLN	0	-0.031	0.010	32.222	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	178	GLY	0	0.081	0.022	28.746	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	179	ALA	0	-0.035	-0.009	27.906	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	180	VAL	0	-0.018	-0.011	29.371	0.001	0.001	0.000	0.000	0.000	0.000
110	A	181	ILE	0	-0.030	-0.004	26.334	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	182	ALA	0	0.016	-0.001	24.859	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	183	GLY	0	0.020	0.002	25.179	0.000	0.000	0.000	0.000	0.000	0.000
113	A	184	ASP	-1	-0.827	-0.897	27.449	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	185	ILE	0	0.029	0.015	21.736	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	186	ALA	0	0.004	0.016	23.101	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	187	SER	0	-0.056	-0.042	24.163	0.003	0.003	0.000	0.000	0.000	0.000
117	A	188	ASP	-1	-0.812	-0.887	24.769	-0.099	-0.099	0.000	0.000	0.000	0.000
118	A	189	ILE	0	-0.003	0.015	18.662	0.002	0.002	0.000	0.000	0.000	0.000
119	A	190	GLY	0	0.004	0.012	22.027	0.006	0.006	0.000	0.000	0.000	0.000
120	A	191	ASN	0	-0.134	-0.088	24.051	0.017	0.017	0.000	0.000	0.000	0.000
121	A	192	GLY	0	0.000	0.010	22.614	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	193	ARG	1	0.704	0.830	23.699	0.067	0.067	0.000	0.000	0.000	0.000
123	A	194	GLY	0	0.017	0.041	20.518	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	195	PRO	0	-0.057	-0.053	18.867	0.027	0.027	0.000	0.000	0.000	0.000
125	A	196	VAL	0	0.001	-0.007	14.393	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	197	ASP	-1	-0.881	-0.935	15.308	-0.190	-0.190	0.000	0.000	0.000	0.000
127	A	198	GLU	-1	-0.840	-0.932	16.342	0.058	0.058	0.000	0.000	0.000	0.000
128	A	199	ASP	-1	-0.892	-0.949	14.335	0.009	0.009	0.000	0.000	0.000	0.000
129	A	200	LEU	0	0.006	0.019	11.001	0.065	0.065	0.000	0.000	0.000	0.000
130	A	201	VAL	0	-0.047	-0.020	13.555	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	202	LEU	0	0.031	0.004	13.082	0.029	0.029	0.000	0.000	0.000	0.000
132	A	203	GLY	0	-0.001	-0.013	16.712	0.018	0.018	0.000	0.000	0.000	0.000
133	A	204	VAL	0	-0.050	-0.024	20.060	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	205	THR	0	0.005	0.015	22.694	0.015	0.015	0.000	0.000	0.000	0.000
135	A	206	LEU	0	-0.048	-0.004	25.590	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	207	ILE	0	0.034	0.007	28.468	0.008	0.008	0.000	0.000	0.000	0.000
137	A	208	ALA	0	-0.004	-0.021	31.138	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	209	ASP	-1	-0.690	-0.838	31.861	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	210	GLY	0	0.013	0.006	33.760	0.004	0.004	0.000	0.000	0.000	0.000
140	A	211	ARG	1	0.803	0.861	33.061	0.051	0.051	0.000	0.000	0.000	0.000
141	A	212	ARG	1	0.803	0.907	34.614	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	213	GLN	0	0.025	-0.005	35.292	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	214	MET	0	0.009	0.017	35.938	0.003	0.003	0.000	0.000	0.000	0.000
144	A	215	GLY	0	-0.053	-0.024	36.587	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	216	VAL	0	-0.063	-0.017	31.612	0.002	0.002	0.000	0.000	0.000	0.000
146	A	217	GLY	0	0.017	0.012	29.500	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	218	GLN	0	-0.055	-0.037	27.593	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	219	ASP	-1	-0.864	-0.942	30.737	0.025	0.025	0.000	0.000	0.000	0.000
149	A	220	VAL	0	-0.016	-0.001	29.263	0.006	0.006	0.000	0.000	0.000	0.000
150	A	221	GLY	0	0.061	0.029	32.739	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	222	PRO	0	-0.063	-0.024	35.401	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	223	ASN	0	-0.034	-0.034	34.235	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	224	PRO	0	0.002	0.020	38.597	0.001	0.001	0.000	0.000	0.000	0.000
154	A	225	ALA	0	0.023	0.013	40.420	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	226	GLY	0	-0.016	-0.018	41.358	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	227	GLN	0	-0.007	-0.014	39.614	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	228	GLY	0	0.051	0.035	38.530	0.000	0.000	0.000	0.000	0.000	0.000
158	A	229	ALA	0	0.032	0.007	39.480	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	230	GLU	-1	-0.781	-0.858	37.086	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	231	ILE	0	-0.089	-0.027	37.251	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	232	THR	0	0.033	0.006	41.210	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	233	LEU	0	-0.077	-0.041	43.929	0.000	0.000	0.000	0.000	0.000	0.000
163	A	234	HIS	0	-0.074	-0.028	41.358	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	235	GLU	-1	-0.926	-0.955	44.086	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	236	VAL	0	-0.025	-0.013	47.653	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	237	PRO	0	0.035	0.023	47.304	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	238	ALA	0	-0.027	-0.035	48.274	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	239	LEU	0	0.052	0.025	45.358	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	240	SER	0	0.059	0.022	44.067	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	241	ALA	0	-0.033	-0.009	45.029	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	242	LEU	0	-0.070	-0.025	47.374	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	243	GLY	0	0.008	0.005	43.519	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	244	LEU	0	-0.062	-0.041	41.058	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	245	THR	0	-0.042	-0.026	40.425	0.004	0.004	0.000	0.000	0.000	0.000
175	A	246	MET	0	0.004	0.032	39.791	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	247	THR	0	-0.036	-0.052	36.364	0.001	0.001	0.000	0.000	0.000	0.000
177	A	248	GLY	0	0.029	0.032	38.347	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	249	PRO	0	-0.012	-0.022	37.076	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	250	ARG	1	0.870	0.918	30.123	0.032	0.032	0.000	0.000	0.000	0.000
180	A	251	PRO	0	-0.014	-0.010	32.727	0.006	0.006	0.000	0.000	0.000	0.000
181	A	252	GLY	0	0.012	0.013	31.613	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	253	GLY	0	0.006	0.015	30.755	0.005	0.005	0.000	0.000	0.000	0.000
183	A	254	PHE	0	-0.015	-0.008	26.536	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	255	GLY	0	0.043	0.032	26.012	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	256	ALA	0	-0.016	-0.024	23.338	0.011	0.011	0.000	0.000	0.000	0.000
186	A	257	LEU	0	0.017	0.018	19.913	0.017	0.017	0.000	0.000	0.000	0.000
187	A	258	ASP	-1	-0.834	-0.914	23.805	0.020	0.020	0.000	0.000	0.000	0.000
188	A	259	ASN	0	-0.015	-0.013	23.696	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	260	ARG	1	0.778	0.875	18.205	-0.068	-0.068	0.000	0.000	0.000	0.000
190	A	261	THR	0	-0.026	-0.001	23.657	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	262	ASN	0	-0.044	-0.028	24.963	0.003	0.003	0.000	0.000	0.000	0.000
192	A	263	GLN	0	-0.003	-0.016	27.977	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	264	ILE	0	0.041	0.038	29.471	0.006	0.006	0.000	0.000	0.000	0.000
194	A	265	CYS	0	-0.081	-0.036	32.878	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	266	GLY	0	0.085	0.036	36.309	0.005	0.005	0.000	0.000	0.000	0.000
196	A	267	SER	0	0.028	-0.009	39.039	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	268	GLY	0	-0.036	-0.016	42.539	0.000	0.000	0.000	0.000	0.000	0.000
198	A	269	ASP	-1	-0.801	-0.874	38.467	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	270	LEU	0	-0.004	-0.019	41.697	0.000	0.000	0.000	0.000	0.000	0.000
200	A	271	ILE	0	0.033	0.034	37.466	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	273	SER	0	0.008	0.006	38.719	0.004	0.004	0.000	0.000	0.000	0.000
202	A	274	ALA	0	-0.024	0.003	41.901	0.000	0.000	0.000	0.000	0.000	0.000
203	A	275	PRO	0	-0.027	-0.009	44.504	0.000	0.000	0.000	0.000	0.000	0.000
204	A	276	GLU	-1	-0.877	-0.949	47.917	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	277	GLN	0	-0.032	-0.035	50.219	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	278	ALA	0	-0.054	-0.006	48.559	0.000	0.000	0.000	0.000	0.000	0.000
207	A	279	PHE	0	0.014	0.010	44.931	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	280	SER	0	0.005	-0.009	50.836	0.000	0.000	0.000	0.000	0.000	0.000
209	A	281	VAL	0	0.061	0.025	52.515	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	282	PHE	0	-0.074	-0.035	54.334	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	283	ASN	0	-0.037	-0.032	54.495	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	284	LEU	0	0.073	0.047	50.590	0.000	0.000	0.000	0.000	0.000	0.000
213	A	285	PRO	0	0.049	0.034	50.582	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	286	LYS	1	0.997	0.998	49.949	0.010	0.010	0.000	0.000	0.000	0.000
215	A	287	THR	0	-0.007	0.009	47.787	0.001	0.001	0.000	0.000	0.000	0.000
216	A	288	LEU	0	0.032	0.009	45.997	0.000	0.000	0.000	0.000	0.000	0.000
217	A	289	GLU	-1	-0.922	-0.921	45.010	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	290	THR	0	-0.061	-0.047	44.656	0.000	0.000	0.000	0.000	0.000	0.000
219	A	291	LEU	0	-0.027	-0.021	42.317	0.001	0.001	0.000	0.000	0.000	0.000
220	A	292	SER	0	-0.062	-0.022	40.762	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	293	GLY	0	0.047	0.020	39.842	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	294	SER	0	-0.086	-0.070	41.149	0.003	0.003	0.000	0.000	0.000	0.000
223	A	295	ALA	0	0.043	0.014	41.563	0.003	0.003	0.000	0.000	0.000	0.000
224	A	296	ALA	0	-0.029	-0.002	43.269	0.003	0.003	0.000	0.000	0.000	0.000
225	A	297	GLY	0	0.000	0.000	44.947	0.002	0.002	0.000	0.000	0.000	0.000
226	A	298	PRO	0	-0.028	-0.014	43.150	0.000	0.000	0.000	0.000	0.000	0.000
227	A	299	VAL	0	0.001	-0.005	40.170	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	300	HIS	0	-0.013	-0.014	36.878	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	301	ALA	0	0.040	0.014	37.661	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	302	LEU	0	-0.113	-0.046	37.552	0.001	0.001	0.000	0.000	0.000	0.000
231	A	303	TYR	0	0.070	0.008	33.766	0.005	0.005	0.000	0.000	0.000	0.000
232	A	304	ASN	0	-0.023	-0.020	32.714	0.011	0.011	0.000	0.000	0.000	0.000
233	A	305	THR	0	-0.006	-0.007	34.905	0.002	0.002	0.000	0.000	0.000	0.000
234	A	306	PRO	0	0.033	0.018	37.711	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	307	GLN	0	-0.056	-0.020	38.858	0.000	0.000	0.000	0.000	0.000	0.000
236	A	308	PHE	0	-0.003	-0.016	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	309	TRP	0	-0.012	0.001	31.745	0.001	0.001	0.000	0.000	0.000	0.000
238	A	310	VAL	0	-0.032	-0.022	36.001	0.000	0.000	0.000	0.000	0.000	0.000
239	A	311	GLU	-1	-0.843	-0.892	32.413	0.077	0.077	0.000	0.000	0.000	0.000
240	A	312	ASN	0	-0.094	-0.082	33.829	0.004	0.004	0.000	0.000	0.000	0.000
241	A	313	GLY	0	-0.009	0.007	34.983	0.006	0.006	0.000	0.000	0.000	0.000
242	A	314	GLN	0	-0.009	0.009	29.099	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	315	THR	0	0.005	-0.015	32.762	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	316	ALA	0	0.032	0.019	31.738	0.007	0.007	0.000	0.000	0.000	0.000
245	A	317	THR	0	0.023	0.001	28.823	0.000	0.000	0.000	0.000	0.000	0.000
246	A	318	GLN	0	0.007	0.002	27.849	0.003	0.003	0.000	0.000	0.000	0.000
247	A	319	TRP	0	0.020	0.019	26.758	0.009	0.009	0.000	0.000	0.000	0.000
248	A	320	THR	0	0.032	0.001	24.639	0.009	0.009	0.000	0.000	0.000	0.000
249	A	321	LEU	0	-0.026	0.000	22.358	0.003	0.003	0.000	0.000	0.000	0.000
250	A	322	GLU	-1	-0.812	-0.865	22.591	0.201	0.201	0.000	0.000	0.000	0.000
251	A	323	TRP	0	-0.028	0.000	21.583	0.022	0.022	0.000	0.000	0.000	0.000
252	A	324	ALA	0	0.041	0.022	19.312	0.022	0.022	0.000	0.000	0.000	0.000
253	A	325	ARG	1	0.730	0.821	18.275	-0.211	-0.211	0.000	0.000	0.000	0.000
254	A	326	ASN	0	-0.023	-0.006	18.074	0.039	0.039	0.000	0.000	0.000	0.000
255	A	327	LEU	0	0.019	0.008	17.276	0.057	0.057	0.000	0.000	0.000	0.000
256	A	328	VAL	0	-0.004	-0.001	12.810	0.059	0.059	0.000	0.000	0.000	0.000
257	A	329	GLU	-1	-0.872	-0.938	13.010	0.489	0.489	0.000	0.000	0.000	0.000
258	A	330	ASN	0	-0.113	-0.067	13.774	0.142	0.142	0.000	0.000	0.000	0.000
259	A	331	ALA	0	0.013	0.034	10.989	0.020	0.020	0.000	0.000	0.000	0.000
260	A	332	PRO	0	0.033	0.023	8.421	0.162	0.162	0.000	0.000	0.000	0.000
261	A	333	HIS	0	-0.007	0.001	6.333	-0.251	-0.251	0.000	0.000	0.000	0.000
262	A	334	PRO	0	-0.027	-0.052	1.707	-12.634	-37.277	43.633	-11.662	-7.328	-0.003

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:ALA)