FMO DATABASE

FMODB ID: NNJGQ

Calculation Name: 3PFM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PFM

Chain ID: A

ChEMBL ID:

UniProt ID: Q4KKF5

Base Structure: X-ray

Registration Date: 2023-09-23

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3184666.344543
FMO2-HF: Nuclear repulsion	3087901.184082
FMO2-HF: Total energy	-96765.160462
FMO2-MP2: Total energy	-97050.694456

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:406:SER)

Summations of interaction energy for fragment #1(A:406: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.
-15.078	-7.738	6.202	-6.483	-7.061	-0.032

Interaction energy analysis for fragmet #1(A:406:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.028

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	408	ALA	0	0.046	0.026	3.058	-3.644	-1.681	0.094	-0.765	-1.292	-0.001
4	A	409	ASP	-1	-0.841	-0.922	2.181	-11.325	-8.598	5.707	-4.429	-4.006	-0.038
5	A	410	HIS	0	-0.055	-0.043	2.801	-1.921	0.562	0.399	-1.250	-1.633	0.007
6	A	411	HIS	0	0.053	0.022	5.452	0.233	0.233	0.000	0.000	0.000	0.000
7	A	412	ALA	0	-0.006	0.000	7.234	0.094	0.094	0.000	0.000	0.000	0.000
8	A	413	TRP	0	0.067	0.017	6.194	0.338	0.338	0.000	0.000	0.000	0.000
9	A	414	HIS	0	-0.011	0.018	8.925	0.125	0.125	0.000	0.000	0.000	0.000
10	A	415	ARG	1	0.800	0.854	10.831	0.125	0.125	0.000	0.000	0.000	0.000
11	A	416	LEU	0	0.000	0.017	12.062	0.038	0.038	0.000	0.000	0.000	0.000
12	A	417	LEU	0	0.033	-0.008	11.817	0.056	0.056	0.000	0.000	0.000	0.000
13	A	418	ASP	-1	-0.778	-0.845	14.790	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	419	ARG	1	0.798	0.868	16.796	0.186	0.186	0.000	0.000	0.000	0.000
15	A	420	ALA	0	0.013	0.019	17.837	0.016	0.016	0.000	0.000	0.000	0.000
16	A	421	LEU	0	-0.053	-0.035	17.681	0.015	0.015	0.000	0.000	0.000	0.000
17	A	422	SER	0	-0.053	-0.038	20.791	0.023	0.023	0.000	0.000	0.000	0.000
18	A	423	GLU	-1	-0.822	-0.884	22.400	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	424	GLN	0	-0.080	-0.015	23.600	0.006	0.006	0.000	0.000	0.000	0.000
20	A	425	HIS	0	-0.014	-0.006	19.716	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	426	PHE	0	0.015	0.005	17.831	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	427	GLN	0	0.019	0.009	22.976	0.013	0.013	0.000	0.000	0.000	0.000
23	A	428	LEU	0	-0.024	-0.007	25.228	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	429	TYR	0	0.018	-0.007	26.329	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	430	PHE	0	-0.005	-0.001	28.425	0.000	0.000	0.000	0.000	0.000	0.000
26	A	431	GLN	0	0.006	0.008	28.335	0.004	0.004	0.000	0.000	0.000	0.000
27	A	432	PRO	0	0.035	0.028	31.564	0.007	0.007	0.000	0.000	0.000	0.000
28	A	433	VAL	0	-0.042	-0.010	33.959	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	434	VAL	0	0.024	0.011	36.420	0.008	0.008	0.000	0.000	0.000	0.000
30	A	435	ALA	0	0.006	-0.001	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	436	ALA	0	0.036	0.032	42.309	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	437	ARG	1	0.908	0.946	43.180	0.081	0.081	0.000	0.000	0.000	0.000
33	A	438	ASP	-1	-0.830	-0.936	45.517	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	439	THR	0	0.060	0.040	41.172	0.000	0.000	0.000	0.000	0.000	0.000
35	A	440	HIS	0	-0.049	-0.021	41.994	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	441	LEU	0	-0.067	-0.016	44.511	0.002	0.002	0.000	0.000	0.000	0.000
37	A	442	VAL	0	0.031	0.006	39.652	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	443	LEU	0	-0.097	-0.039	39.812	0.006	0.006	0.000	0.000	0.000	0.000
39	A	444	HIS	0	0.035	0.001	35.379	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	445	TYR	0	0.021	0.022	34.269	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	446	LYS	1	0.820	0.900	28.000	0.182	0.182	0.000	0.000	0.000	0.000
42	A	447	VAL	0	-0.014	-0.007	28.276	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	448	LEU	0	-0.092	-0.052	24.853	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	449	SER	0	0.020	0.007	21.455	0.012	0.012	0.000	0.000	0.000	0.000
45	A	450	ARG	1	0.733	0.830	21.002	0.278	0.278	0.000	0.000	0.000	0.000
46	A	451	LEU	0	0.010	0.008	16.433	0.017	0.017	0.000	0.000	0.000	0.000
47	A	452	LEU	0	0.015	0.003	20.170	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	453	ASP	-1	-0.769	-0.868	18.515	-0.390	-0.390	0.000	0.000	0.000	0.000
49	A	454	GLU	-1	-0.866	-0.925	18.755	-0.374	-0.374	0.000	0.000	0.000	0.000
50	A	455	GLN	0	-0.135	-0.082	20.171	0.056	0.056	0.000	0.000	0.000	0.000
51	A	456	GLY	0	-0.014	0.005	23.163	0.025	0.025	0.000	0.000	0.000	0.000
52	A	457	GLN	0	-0.102	-0.056	20.843	0.018	0.018	0.000	0.000	0.000	0.000
53	A	458	THR	0	-0.011	0.001	21.725	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	459	ILE	0	0.015	0.010	15.495	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	460	PRO	0	0.032	0.002	17.800	0.020	0.020	0.000	0.000	0.000	0.000
56	A	461	ALA	0	0.134	0.063	16.870	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	462	GLY	0	-0.028	0.005	15.991	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	463	ARG	1	0.883	0.927	13.115	0.703	0.703	0.000	0.000	0.000	0.000
59	A	464	PHE	0	0.028	0.013	11.819	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	465	LEU	0	0.005	-0.002	13.324	0.023	0.023	0.000	0.000	0.000	0.000
61	A	466	PRO	0	0.042	0.017	10.870	0.034	0.034	0.000	0.000	0.000	0.000
62	A	467	TRP	0	0.000	-0.004	3.581	-0.098	0.069	0.002	-0.039	-0.130	0.000
63	A	468	LEU	0	0.005	0.002	10.527	0.107	0.107	0.000	0.000	0.000	0.000
64	A	469	GLU	-1	-0.944	-0.966	13.641	-0.211	-0.211	0.000	0.000	0.000	0.000
65	A	470	ARG	1	0.856	0.943	6.367	1.390	1.390	0.000	0.000	0.000	0.000
66	A	471	PHE	0	-0.030	-0.017	8.078	0.105	0.105	0.000	0.000	0.000	0.000
67	A	472	GLY	0	0.022	0.032	13.068	0.043	0.043	0.000	0.000	0.000	0.000
68	A	473	TRP	0	-0.053	-0.047	13.883	0.006	0.006	0.000	0.000	0.000	0.000
69	A	474	THR	0	0.024	0.004	17.894	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	475	SER	0	0.070	0.040	19.353	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	476	ARG	1	0.840	0.905	18.119	0.080	0.080	0.000	0.000	0.000	0.000
72	A	477	LEU	0	0.007	0.017	19.375	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	478	ASP	-1	-0.728	-0.803	21.996	-0.145	-0.145	0.000	0.000	0.000	0.000
74	A	479	LEU	0	-0.014	-0.019	24.795	0.005	0.005	0.000	0.000	0.000	0.000
75	A	480	LEU	0	-0.056	-0.009	22.888	0.005	0.005	0.000	0.000	0.000	0.000
76	A	481	MET	0	-0.003	-0.008	24.363	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	482	LEU	0	0.002	0.005	27.040	0.005	0.005	0.000	0.000	0.000	0.000
78	A	483	GLU	-1	-0.804	-0.891	30.010	-0.072	-0.072	0.000	0.000	0.000	0.000
79	A	484	GLN	0	-0.039	-0.024	26.544	0.009	0.009	0.000	0.000	0.000	0.000
80	A	485	VAL	0	0.012	-0.003	29.918	0.001	0.001	0.000	0.000	0.000	0.000
81	A	486	LEU	0	-0.001	-0.011	32.344	0.004	0.004	0.000	0.000	0.000	0.000
82	A	487	ARG	1	0.826	0.906	32.481	0.088	0.088	0.000	0.000	0.000	0.000
83	A	488	GLN	0	0.004	-0.009	33.715	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	489	MET	0	-0.039	-0.004	35.675	0.001	0.001	0.000	0.000	0.000	0.000
85	A	490	ALA	0	0.015	0.026	38.198	0.003	0.003	0.000	0.000	0.000	0.000
86	A	491	SER	0	-0.126	-0.063	38.834	0.002	0.002	0.000	0.000	0.000	0.000
87	A	492	HIS	0	0.002	-0.001	36.949	0.004	0.004	0.000	0.000	0.000	0.000
88	A	493	GLU	-1	-0.827	-0.923	42.411	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	494	ASP	-1	-0.857	-0.914	39.793	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	495	CYS	0	-0.032	-0.018	39.769	0.002	0.002	0.000	0.000	0.000	0.000
91	A	496	LEU	0	-0.003	-0.016	33.980	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	497	ALA	0	0.041	0.027	33.239	0.005	0.005	0.000	0.000	0.000	0.000
93	A	498	LEU	0	0.010	-0.001	27.960	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	499	ASN	0	0.015	0.011	25.065	0.013	0.013	0.000	0.000	0.000	0.000
95	A	500	LEU	0	-0.008	0.006	26.952	0.004	0.004	0.000	0.000	0.000	0.000
96	A	501	SER	0	-0.005	-0.031	22.461	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	502	ALA	0	0.051	0.012	23.351	0.016	0.016	0.000	0.000	0.000	0.000
98	A	503	ALA	0	-0.045	-0.018	20.905	0.017	0.017	0.000	0.000	0.000	0.000
99	A	504	THR	0	-0.015	-0.052	22.990	0.020	0.020	0.000	0.000	0.000	0.000
100	A	505	LEU	0	-0.060	-0.029	25.784	0.012	0.012	0.000	0.000	0.000	0.000
101	A	506	ALA	0	-0.027	-0.013	25.214	0.009	0.009	0.000	0.000	0.000	0.000
102	A	507	ASP	-1	-0.849	-0.921	25.495	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	508	PRO	0	0.001	-0.014	27.589	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	509	HIS	0	-0.030	-0.013	27.464	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	510	ALA	0	0.010	0.013	26.581	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	511	LEU	0	0.099	0.043	28.677	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	512	ASN	0	0.041	0.018	31.472	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	513	ARG	1	0.899	0.975	30.092	0.043	0.043	0.000	0.000	0.000	0.000
109	A	514	VAL	0	0.011	0.004	30.085	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	515	PHE	0	-0.004	-0.010	32.628	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	516	GLU	-1	-0.842	-0.891	35.534	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	517	ILE	0	-0.039	-0.014	31.346	0.000	0.000	0.000	0.000	0.000	0.000
113	A	518	LEU	0	0.008	-0.001	35.020	0.000	0.000	0.000	0.000	0.000	0.000
114	A	519	ARG	1	0.855	0.899	37.563	0.034	0.034	0.000	0.000	0.000	0.000
115	A	520	GLN	0	-0.097	-0.044	37.356	0.000	0.000	0.000	0.000	0.000	0.000
116	A	521	HIS	1	0.826	0.918	36.396	0.065	0.065	0.000	0.000	0.000	0.000
117	A	522	SER	0	0.081	0.035	40.631	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	523	ASP	-1	-0.922	-0.966	43.171	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	524	LEU	0	-0.023	-0.010	38.957	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	525	GLY	0	0.022	0.006	40.344	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	526	PRO	0	-0.030	-0.040	40.984	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	527	ARG	1	0.788	0.908	40.534	0.076	0.076	0.000	0.000	0.000	0.000
123	A	528	LEU	0	-0.009	0.016	33.546	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	529	THR	0	-0.023	-0.015	35.553	0.007	0.007	0.000	0.000	0.000	0.000
125	A	530	LEU	0	-0.003	0.008	31.787	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	531	GLU	-1	-0.719	-0.835	30.458	-0.143	-0.143	0.000	0.000	0.000	0.000
127	A	532	ILE	0	0.006	0.004	28.705	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	533	GLY	0	-0.012	-0.015	26.884	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	534	GLU	-1	-0.789	-0.891	27.951	-0.115	-0.115	0.000	0.000	0.000	0.000
130	A	535	GLU	-1	-0.928	-0.966	23.019	-0.177	-0.177	0.000	0.000	0.000	0.000
131	A	536	GLN	0	-0.029	-0.005	20.942	0.018	0.018	0.000	0.000	0.000	0.000
132	A	537	LEU	0	0.033	0.016	25.318	0.002	0.002	0.000	0.000	0.000	0.000
133	A	538	PRO	0	-0.035	-0.019	28.806	0.007	0.007	0.000	0.000	0.000	0.000
134	A	539	GLU	-1	-0.839	-0.922	30.752	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	540	GLN	0	0.047	0.004	33.366	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	541	ALA	0	-0.010	-0.013	36.926	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	542	MET	0	-0.019	-0.021	33.571	0.000	0.000	0.000	0.000	0.000	0.000
138	A	543	LEU	0	0.036	0.035	33.758	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	544	GLU	-1	-0.771	-0.863	36.091	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	545	GLN	0	-0.108	-0.050	38.128	0.000	0.000	0.000	0.000	0.000	0.000
141	A	546	LEU	0	0.028	0.012	33.095	0.001	0.001	0.000	0.000	0.000	0.000
142	A	547	THR	0	0.022	0.009	37.167	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	548	ARG	1	0.947	0.988	39.423	0.033	0.033	0.000	0.000	0.000	0.000
144	A	549	ARG	1	0.940	0.976	37.299	0.031	0.031	0.000	0.000	0.000	0.000
145	A	550	LEU	0	-0.001	-0.003	35.315	0.000	0.000	0.000	0.000	0.000	0.000
146	A	551	ARG	1	0.853	0.931	39.718	0.058	0.058	0.000	0.000	0.000	0.000
147	A	552	GLU	-1	-0.964	-0.989	43.274	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	553	LEU	0	-0.069	-0.038	39.248	0.002	0.002	0.000	0.000	0.000	0.000
149	A	554	GLY	0	0.001	0.022	42.797	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	555	PHE	0	0.009	0.029	37.852	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	556	SER	0	-0.008	0.010	39.147	0.005	0.005	0.000	0.000	0.000	0.000
152	A	557	LEU	0	-0.007	0.001	33.548	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	558	SER	0	0.028	0.014	34.726	0.006	0.006	0.000	0.000	0.000	0.000
154	A	559	LEU	0	-0.005	0.009	32.524	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	560	GLN	0	0.012	0.005	27.460	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	561	ARG	1	0.868	0.909	24.389	0.212	0.212	0.000	0.000	0.000	0.000
157	A	562	PHE	0	0.014	0.012	29.001	0.001	0.001	0.000	0.000	0.000	0.000
158	A	563	GLY	0	0.050	0.012	32.165	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	564	GLY	0	0.036	0.029	30.546	0.005	0.005	0.000	0.000	0.000	0.000
160	A	565	ARG	1	0.828	0.907	27.327	0.110	0.110	0.000	0.000	0.000	0.000
161	A	566	PHE	0	0.070	0.032	33.204	0.006	0.006	0.000	0.000	0.000	0.000
162	A	567	SER	0	0.021	0.010	35.931	0.004	0.004	0.000	0.000	0.000	0.000
163	A	568	MET	0	-0.039	-0.014	34.568	0.004	0.004	0.000	0.000	0.000	0.000
164	A	569	ILE	0	-0.008	-0.012	38.007	0.002	0.002	0.000	0.000	0.000	0.000
165	A	570	GLY	0	0.034	0.020	40.053	0.001	0.001	0.000	0.000	0.000	0.000
166	A	571	ASN	0	-0.096	-0.065	38.977	0.003	0.003	0.000	0.000	0.000	0.000
167	A	572	LEU	0	-0.003	-0.012	36.947	0.001	0.001	0.000	0.000	0.000	0.000
168	A	573	ALA	0	0.023	0.030	40.763	0.000	0.000	0.000	0.000	0.000	0.000
169	A	574	ARG	1	0.826	0.895	43.055	0.038	0.038	0.000	0.000	0.000	0.000
170	A	575	LEU	0	-0.073	-0.024	38.061	0.002	0.002	0.000	0.000	0.000	0.000
171	A	576	GLY	0	0.062	0.038	42.224	0.002	0.002	0.000	0.000	0.000	0.000
172	A	577	LEU	0	-0.061	-0.044	36.811	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	578	ALA	0	0.010	0.010	38.954	0.002	0.002	0.000	0.000	0.000	0.000
174	A	579	TYR	0	-0.050	-0.069	34.525	0.002	0.002	0.000	0.000	0.000	0.000
175	A	580	LEU	0	0.007	0.007	36.059	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	581	LYS	1	0.781	0.897	32.456	0.141	0.141	0.000	0.000	0.000	0.000
177	A	582	ILE	0	-0.003	-0.012	32.891	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	583	ASP	-1	-0.801	-0.891	27.914	-0.217	-0.217	0.000	0.000	0.000	0.000
179	A	584	GLY	0	0.023	0.017	29.996	0.006	0.006	0.000	0.000	0.000	0.000
180	A	585	SER	0	-0.055	-0.051	28.109	0.003	0.003	0.000	0.000	0.000	0.000
181	A	586	TYR	0	-0.030	-0.025	30.130	0.006	0.006	0.000	0.000	0.000	0.000
182	A	587	ILE	0	-0.015	-0.021	33.213	0.011	0.011	0.000	0.000	0.000	0.000
183	A	588	ARG	1	0.792	0.899	29.131	0.204	0.204	0.000	0.000	0.000	0.000
184	A	589	ASP	-1	-0.782	-0.896	33.225	-0.174	-0.174	0.000	0.000	0.000	0.000
185	A	590	ILE	0	-0.051	-0.023	35.913	0.009	0.009	0.000	0.000	0.000	0.000
186	A	591	ASP	-1	-0.890	-0.945	38.586	-0.127	-0.127	0.000	0.000	0.000	0.000
187	A	592	GLN	0	-0.094	-0.061	38.250	0.005	0.005	0.000	0.000	0.000	0.000
188	A	593	GLU	-1	-0.873	-0.912	35.504	-0.143	-0.143	0.000	0.000	0.000	0.000
189	A	594	SER	0	0.046	0.007	39.812	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	595	ASP	-1	-0.940	-0.967	39.812	-0.092	-0.092	0.000	0.000	0.000	0.000
191	A	596	LYS	1	0.795	0.892	33.886	0.152	0.152	0.000	0.000	0.000	0.000
192	A	597	ARG	1	0.851	0.904	39.007	0.091	0.091	0.000	0.000	0.000	0.000
193	A	598	LEU	0	0.011	0.020	41.971	0.003	0.003	0.000	0.000	0.000	0.000
194	A	599	PHE	0	-0.034	-0.015	35.069	0.003	0.003	0.000	0.000	0.000	0.000
195	A	600	ILE	0	0.038	0.012	37.087	0.003	0.003	0.000	0.000	0.000	0.000
196	A	601	GLU	-1	-0.809	-0.888	40.714	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	602	ALA	0	-0.041	-0.011	42.126	0.004	0.004	0.000	0.000	0.000	0.000
198	A	603	ILE	0	0.023	0.009	37.343	0.003	0.003	0.000	0.000	0.000	0.000
199	A	604	GLN	0	-0.027	-0.027	41.662	0.002	0.002	0.000	0.000	0.000	0.000
200	A	605	ARG	1	0.819	0.892	44.259	0.072	0.072	0.000	0.000	0.000	0.000
201	A	606	ALA	0	-0.014	-0.003	43.155	0.004	0.004	0.000	0.000	0.000	0.000
202	A	607	ALA	0	-0.002	-0.025	41.962	0.002	0.002	0.000	0.000	0.000	0.000
203	A	608	HIS	0	0.009	0.009	43.861	0.000	0.000	0.000	0.000	0.000	0.000
204	A	609	SER	0	-0.067	-0.025	47.242	0.003	0.003	0.000	0.000	0.000	0.000
205	A	610	ILE	0	-0.097	-0.045	42.605	0.003	0.003	0.000	0.000	0.000	0.000
206	A	611	ASP	-1	-0.929	-0.955	46.332	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	612	LEU	0	-0.047	-0.005	39.535	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	613	PRO	0	-0.004	-0.010	41.950	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	614	LEU	0	0.002	0.002	39.129	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	615	ILE	0	-0.050	-0.034	35.798	0.001	0.001	0.000	0.000	0.000	0.000
211	A	616	ALA	0	0.031	0.023	35.767	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	617	GLU	-1	-0.864	-0.951	29.576	-0.190	-0.190	0.000	0.000	0.000	0.000
213	A	618	ARG	1	0.821	0.913	23.582	0.254	0.254	0.000	0.000	0.000	0.000
214	A	619	VAL	0	0.054	0.021	30.870	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	620	GLU	-1	-0.903	-0.940	28.997	-0.248	-0.248	0.000	0.000	0.000	0.000
216	A	621	THR	0	-0.027	-0.033	33.247	0.003	0.003	0.000	0.000	0.000	0.000
217	A	622	GLU	-1	-0.874	-0.957	36.689	-0.116	-0.116	0.000	0.000	0.000	0.000
218	A	623	GLY	0	0.000	0.005	39.908	0.007	0.007	0.000	0.000	0.000	0.000
219	A	624	GLU	-1	-0.736	-0.860	34.400	-0.164	-0.164	0.000	0.000	0.000	0.000
220	A	625	LEU	0	0.000	-0.002	39.055	0.005	0.005	0.000	0.000	0.000	0.000
221	A	626	GLN	0	-0.043	-0.025	40.738	0.004	0.004	0.000	0.000	0.000	0.000
222	A	627	VAL	0	0.056	0.032	41.343	0.005	0.005	0.000	0.000	0.000	0.000
223	A	628	ILE	0	-0.002	-0.001	37.720	0.005	0.005	0.000	0.000	0.000	0.000
224	A	629	ARG	1	0.862	0.925	42.284	0.094	0.094	0.000	0.000	0.000	0.000
225	A	630	GLU	-1	-0.879	-0.909	45.212	-0.082	-0.082	0.000	0.000	0.000	0.000
226	A	631	MET	0	-0.061	-0.028	43.464	0.003	0.003	0.000	0.000	0.000	0.000
227	A	632	GLY	0	-0.011	0.027	46.156	0.003	0.003	0.000	0.000	0.000	0.000
228	A	633	LEU	0	-0.041	-0.018	39.809	0.002	0.002	0.000	0.000	0.000	0.000
229	A	634	TYR	0	-0.024	-0.015	41.912	0.001	0.001	0.000	0.000	0.000	0.000
230	A	635	GLY	0	0.008	-0.008	39.830	0.001	0.001	0.000	0.000	0.000	0.000
231	A	636	VAL	0	0.004	0.007	37.061	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	637	GLN	0	0.029	0.018	30.843	0.008	0.008	0.000	0.000	0.000	0.000
233	A	638	GLY	0	0.029	0.009	31.107	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	639	GLN	0	-0.029	-0.033	28.222	0.012	0.012	0.000	0.000	0.000	0.000
235	A	640	LEU	0	-0.056	-0.004	31.057	0.001	0.001	0.000	0.000	0.000	0.000
236	A	641	PHE	0	-0.023	-0.010	34.002	0.011	0.011	0.000	0.000	0.000	0.000
237	A	642	GLY	0	0.012	0.017	33.384	0.001	0.001	0.000	0.000	0.000	0.000
238	A	643	GLU	-1	-0.827	-0.892	25.753	-0.299	-0.299	0.000	0.000	0.000	0.000
239	A	644	PRO	0	-0.063	-0.033	27.010	0.011	0.011	0.000	0.000	0.000	0.000
240	A	645	ALA	0	0.028	-0.001	29.612	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	646	PRO	0	0.014	0.016	29.323	0.006	0.006	0.000	0.000	0.000	0.000
242	A	647	TRP	0	0.021	0.009	31.248	0.000	0.000	0.000	0.000	0.000	0.000
243	A	648	GLY	0	-0.004	0.009	34.558	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:406:SER)