FMO DATABASE

FMODB ID: ZV6LN

Calculation Name: 2P7N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P7N

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NUT0

Base Structure: X-ray

Registration Date: 2023-09-21

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4617645.182844
FMO2-HF: Nuclear repulsion	4490432.320288
FMO2-HF: Total energy	-127212.862557
FMO2-MP2: Total energy	-127583.689734

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:47:PRO)

Summations of interaction energy for fragment #1(A:47:PRO)

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.
-3.302	3.271	4.496	-3.616	-7.452	0.007

Interaction energy analysis for fragmet #1(A:47:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.115 / q_NPA : 0.037

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	49	LEU	0	0.045	0.040	2.096	-3.552	1.063	3.214	-2.765	-5.064	0.009
4	A	50	ALA	0	0.043	0.019	3.840	1.202	1.564	0.000	-0.063	-0.299	0.000
5	A	51	ALA	0	-0.047	-0.027	6.062	0.442	0.442	0.000	0.000	0.000	0.000
6	A	52	ALA	0	0.041	0.014	7.035	0.297	0.297	0.000	0.000	0.000	0.000
7	A	53	ARG	1	0.980	0.970	7.790	0.452	0.452	0.000	0.000	0.000	0.000
8	A	54	ALA	0	-0.015	0.008	9.599	0.153	0.153	0.000	0.000	0.000	0.000
9	A	55	LYS	1	0.888	0.932	11.801	0.449	0.449	0.000	0.000	0.000	0.000
10	A	56	ALA	0	0.018	0.032	12.267	0.069	0.069	0.000	0.000	0.000	0.000
11	A	57	ASP	-1	-0.895	-0.949	14.066	-0.252	-0.252	0.000	0.000	0.000	0.000
12	A	58	GLU	-1	-0.916	-0.964	15.920	-0.245	-0.245	0.000	0.000	0.000	0.000
13	A	59	LEU	0	-0.012	0.003	17.197	0.036	0.036	0.000	0.000	0.000	0.000
14	A	60	GLY	0	0.040	0.013	18.289	0.030	0.030	0.000	0.000	0.000	0.000
15	A	61	GLN	0	-0.079	-0.050	20.137	0.037	0.037	0.000	0.000	0.000	0.000
16	A	62	ALA	0	0.031	0.038	21.876	0.017	0.017	0.000	0.000	0.000	0.000
17	A	63	ALA	0	0.001	-0.001	22.952	0.015	0.015	0.000	0.000	0.000	0.000
18	A	64	ARG	1	0.910	0.956	21.033	0.172	0.172	0.000	0.000	0.000	0.000
19	A	65	GLU	-1	-0.899	-0.945	26.183	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	66	VAL	0	0.054	0.032	27.468	0.008	0.008	0.000	0.000	0.000	0.000
21	A	67	ARG	1	0.898	0.957	28.739	0.108	0.108	0.000	0.000	0.000	0.000
22	A	68	ALA	0	-0.008	-0.009	30.365	0.009	0.009	0.000	0.000	0.000	0.000
23	A	69	SER	0	-0.035	-0.019	31.917	0.009	0.009	0.000	0.000	0.000	0.000
24	A	70	VAL	0	-0.008	-0.016	32.718	0.006	0.006	0.000	0.000	0.000	0.000
25	A	71	GLU	-1	-0.928	-0.981	33.315	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	72	ARG	1	0.846	0.929	32.502	0.076	0.076	0.000	0.000	0.000	0.000
27	A	73	GLN	0	0.002	0.010	37.922	0.002	0.002	0.000	0.000	0.000	0.000
28	A	74	THR	0	0.045	0.017	39.342	0.004	0.004	0.000	0.000	0.000	0.000
29	A	75	ALA	0	-0.030	0.012	40.642	0.004	0.004	0.000	0.000	0.000	0.000
30	A	76	TYR	0	-0.005	0.004	42.288	0.004	0.004	0.000	0.000	0.000	0.000
31	A	77	GLU	-1	-0.767	-0.882	43.642	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	78	THR	0	-0.031	-0.036	44.520	0.002	0.002	0.000	0.000	0.000	0.000
33	A	79	ARG	1	0.923	0.955	43.232	0.045	0.045	0.000	0.000	0.000	0.000
34	A	80	LEU	0	0.022	0.026	48.263	0.002	0.002	0.000	0.000	0.000	0.000
35	A	81	ALA	0	0.009	-0.009	49.718	0.002	0.002	0.000	0.000	0.000	0.000
36	A	82	ALA	0	-0.019	-0.010	51.459	0.002	0.002	0.000	0.000	0.000	0.000
37	A	83	GLN	0	-0.053	-0.033	52.374	0.001	0.001	0.000	0.000	0.000	0.000
38	A	84	ARG	1	0.888	0.968	51.868	0.037	0.037	0.000	0.000	0.000	0.000
39	A	85	SER	0	-0.030	-0.012	55.916	0.002	0.002	0.000	0.000	0.000	0.000
40	A	86	ALA	0	-0.039	-0.026	57.649	0.001	0.001	0.000	0.000	0.000	0.000
41	A	87	ALA	0	0.029	0.012	58.826	0.001	0.001	0.000	0.000	0.000	0.000
42	A	88	ALA	0	-0.008	0.008	60.115	0.001	0.001	0.000	0.000	0.000	0.000
43	A	89	PHE	0	-0.016	-0.010	60.619	0.001	0.001	0.000	0.000	0.000	0.000
44	A	90	SER	0	-0.075	-0.047	63.305	0.001	0.001	0.000	0.000	0.000	0.000
45	A	91	GLY	0	-0.025	-0.016	65.030	0.000	0.000	0.000	0.000	0.000	0.000
46	A	92	GLY	0	-0.033	0.063	64.469	0.000	0.000	0.000	0.000	0.000	0.000
47	A	93	GLU	-1	-0.882	-0.989	58.481	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	94	PRO	0	0.006	-0.032	60.024	0.000	0.000	0.000	0.000	0.000	0.000
49	A	95	PRO	0	-0.014	0.009	57.239	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	96	GLN	0	-0.103	-0.049	54.050	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	97	ALA	0	-0.029	-0.029	52.664	0.000	0.000	0.000	0.000	0.000	0.000
52	A	98	ARG	1	0.762	0.854	45.724	0.045	0.045	0.000	0.000	0.000	0.000
53	A	99	ARG	1	0.942	0.980	45.842	0.033	0.033	0.000	0.000	0.000	0.000
54	A	100	GLU	-1	-0.848	-0.918	41.426	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	101	ALA	0	0.006	-0.003	40.217	0.002	0.002	0.000	0.000	0.000	0.000
56	A	102	PRO	0	-0.009	-0.012	35.421	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	103	GLY	0	-0.045	0.003	35.325	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	104	ALA	0	0.042	0.001	36.447	0.002	0.002	0.000	0.000	0.000	0.000
59	A	105	GLU	-1	-0.906	-0.967	34.292	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	106	LEU	0	-0.051	-0.063	32.995	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	107	ASP	-1	-0.880	-0.948	32.337	-0.079	-0.079	0.000	0.000	0.000	0.000
62	A	108	GLU	-1	-0.875	-0.876	30.219	-0.079	-0.079	0.000	0.000	0.000	0.000
63	A	109	ALA	0	-0.016	-0.011	28.844	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	110	ARG	1	0.832	0.929	27.728	0.093	0.093	0.000	0.000	0.000	0.000
65	A	111	ASN	0	0.037	-0.010	26.934	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	112	ALA	0	0.052	0.033	23.376	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	113	GLN	0	-0.002	0.004	22.206	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	114	THR	0	0.001	-0.001	22.009	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	115	VAL	0	-0.033	-0.026	19.878	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	116	SER	0	0.006	-0.029	17.920	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	117	ALA	0	0.034	0.016	16.899	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	118	ARG	1	0.965	0.986	17.132	0.152	0.152	0.000	0.000	0.000	0.000
73	A	119	LEU	0	-0.041	-0.013	14.365	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	120	PHE	0	0.047	0.036	11.912	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	121	GLU	-1	-0.859	-0.929	12.157	-0.379	-0.379	0.000	0.000	0.000	0.000
76	A	122	GLY	0	-0.022	-0.005	12.780	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	123	ASN	0	-0.037	-0.044	8.472	0.075	0.075	0.000	0.000	0.000	0.000
78	A	124	LEU	0	0.006	0.016	7.696	-0.215	-0.215	0.000	0.000	0.000	0.000
79	A	125	LYS	1	0.984	0.989	9.180	0.302	0.302	0.000	0.000	0.000	0.000
80	A	126	GLY	0	-0.057	-0.018	6.908	0.059	0.059	0.000	0.000	0.000	0.000
81	A	127	VAL	0	-0.054	-0.047	4.124	-0.281	-0.088	-0.001	-0.019	-0.174	0.000
82	A	128	ALA	0	0.011	0.020	5.212	-0.207	-0.119	-0.001	-0.001	-0.085	0.000
83	A	129	GLN	0	0.021	0.006	7.427	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	130	SER	0	-0.139	-0.042	2.356	-0.939	-0.531	1.268	-0.588	-1.088	-0.002
85	A	131	GLY	0	0.047	0.013	4.323	-0.066	0.009	-0.001	-0.027	-0.047	0.000
86	A	132	HIS	0	-0.036	-0.018	3.309	-0.099	0.297	0.015	-0.085	-0.325	0.000
87	A	133	ALA	0	-0.007	-0.006	5.643	0.101	0.101	0.000	0.000	0.000	0.000
88	A	134	MET	0	-0.041	-0.019	8.580	0.074	0.074	0.000	0.000	0.000	0.000
89	A	135	SER	0	0.041	0.031	9.841	0.055	0.055	0.000	0.000	0.000	0.000
90	A	136	ALA	0	0.004	-0.019	12.807	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	137	GLU	-1	-0.878	-0.951	15.816	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	138	GLN	0	0.002	0.005	9.139	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	139	LYS	1	0.909	0.979	12.515	0.276	0.276	0.000	0.000	0.000	0.000
94	A	140	GLN	0	0.022	0.005	15.011	0.015	0.015	0.000	0.000	0.000	0.000
95	A	141	ALA	0	0.033	0.026	15.388	0.012	0.012	0.000	0.000	0.000	0.000
96	A	142	LEU	0	-0.011	0.027	13.277	0.003	0.003	0.000	0.000	0.000	0.000
97	A	143	GLN	0	0.044	-0.003	16.037	0.007	0.007	0.000	0.000	0.000	0.000
98	A	144	SER	0	-0.084	-0.049	19.312	0.016	0.016	0.000	0.000	0.000	0.000
99	A	145	GLY	0	0.059	0.009	19.042	0.008	0.008	0.000	0.000	0.000	0.000
100	A	146	LEU	0	-0.046	-0.045	18.079	0.003	0.003	0.000	0.000	0.000	0.000
101	A	147	ASP	-1	-0.875	-0.935	20.981	-0.134	-0.134	0.000	0.000	0.000	0.000
102	A	148	ASP	-1	-0.932	-0.975	23.682	-0.117	-0.117	0.000	0.000	0.000	0.000
103	A	149	VAL	0	-0.096	-0.033	21.115	0.005	0.005	0.000	0.000	0.000	0.000
104	A	150	PHE	0	-0.069	-0.039	22.055	0.006	0.006	0.000	0.000	0.000	0.000
105	A	151	ALA	0	0.000	0.019	26.786	0.008	0.008	0.000	0.000	0.000	0.000
106	A	152	ASP	-1	-0.951	-0.992	29.033	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	153	ALA	0	-0.016	0.000	29.807	0.004	0.004	0.000	0.000	0.000	0.000
108	A	154	PRO	0	-0.022	-0.011	31.870	0.002	0.002	0.000	0.000	0.000	0.000
109	A	155	PRO	0	0.029	0.011	32.844	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	156	GLN	0	-0.060	-0.021	31.998	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	157	ALA	0	0.030	0.018	29.432	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	158	ARG	1	0.976	0.992	28.372	0.087	0.087	0.000	0.000	0.000	0.000
113	A	159	SER	0	-0.068	-0.036	28.386	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	160	ALA	0	-0.029	-0.017	26.488	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	161	GLY	0	0.033	0.011	24.042	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	162	ALA	0	-0.007	0.012	24.323	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	163	PRO	0	-0.021	-0.002	22.724	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	164	MET	0	0.029	0.007	17.265	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	165	LEU	0	0.003	0.007	19.961	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	166	TYR	0	-0.010	0.005	22.368	0.010	0.010	0.000	0.000	0.000	0.000
121	A	167	SER	0	0.002	-0.019	17.798	0.001	0.001	0.000	0.000	0.000	0.000
122	A	168	ALA	0	0.004	0.008	17.981	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	169	ASN	0	0.001	-0.014	19.055	0.004	0.004	0.000	0.000	0.000	0.000
124	A	170	ALA	0	-0.022	0.013	19.762	0.011	0.011	0.000	0.000	0.000	0.000
125	A	171	ALA	0	0.002	-0.007	15.600	0.014	0.014	0.000	0.000	0.000	0.000
126	A	172	ALA	0	-0.034	-0.005	17.328	0.002	0.002	0.000	0.000	0.000	0.000
127	A	173	GLY	0	-0.033	-0.021	18.765	0.017	0.017	0.000	0.000	0.000	0.000
128	A	174	GLN	0	-0.071	-0.025	21.378	0.011	0.011	0.000	0.000	0.000	0.000
129	A	175	GLY	0	-0.032	-0.011	19.461	0.012	0.012	0.000	0.000	0.000	0.000
130	A	176	MET	0	-0.049	-0.017	16.908	0.017	0.017	0.000	0.000	0.000	0.000
131	A	177	ALA	0	0.016	0.005	14.388	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	178	ASP	-1	-0.763	-0.905	9.868	-0.498	-0.498	0.000	0.000	0.000	0.000
133	A	179	SER	0	-0.006	0.009	10.443	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	180	ASP	-1	-0.863	-0.943	11.349	-0.293	-0.293	0.000	0.000	0.000	0.000
135	A	181	LEU	0	-0.065	-0.035	12.640	0.022	0.022	0.000	0.000	0.000	0.000
136	A	182	TRP	0	0.029	-0.012	7.251	0.002	0.002	0.000	0.000	0.000	0.000
137	A	183	ASP	-1	-0.832	-0.897	11.583	-0.425	-0.425	0.000	0.000	0.000	0.000
138	A	184	MET	0	-0.062	-0.001	13.673	0.032	0.032	0.000	0.000	0.000	0.000
139	A	185	ILE	0	-0.002	-0.018	13.041	0.029	0.029	0.000	0.000	0.000	0.000
140	A	186	SER	0	-0.100	-0.079	12.330	0.014	0.014	0.000	0.000	0.000	0.000
141	A	187	ASP	-1	-0.959	-0.977	14.339	-0.219	-0.219	0.000	0.000	0.000	0.000
142	A	188	GLN	0	0.002	-0.024	17.806	0.030	0.030	0.000	0.000	0.000	0.000
143	A	189	ILE	0	0.059	0.046	16.021	0.024	0.024	0.000	0.000	0.000	0.000
144	A	190	GLY	0	0.109	0.052	18.730	0.022	0.022	0.000	0.000	0.000	0.000
145	A	191	LYS	1	0.891	0.952	20.408	0.220	0.220	0.000	0.000	0.000	0.000
146	A	192	ILE	0	-0.060	-0.014	21.198	0.021	0.021	0.000	0.000	0.000	0.000
147	A	193	LYS	1	0.917	0.958	21.674	0.200	0.200	0.000	0.000	0.000	0.000
148	A	194	ASP	-1	-0.939	-0.972	23.940	-0.163	-0.163	0.000	0.000	0.000	0.000
149	A	195	ASN	0	-0.095	-0.056	26.210	0.018	0.018	0.000	0.000	0.000	0.000
150	A	196	TYR	0	0.023	0.004	26.991	0.010	0.010	0.000	0.000	0.000	0.000
151	A	197	LEU	0	0.010	0.004	24.799	0.009	0.009	0.000	0.000	0.000	0.000
152	A	198	GLY	0	0.036	0.021	27.707	0.008	0.008	0.000	0.000	0.000	0.000
153	A	199	VAL	0	-0.073	-0.028	29.145	0.008	0.008	0.000	0.000	0.000	0.000
154	A	200	TYR	0	0.008	-0.009	31.758	0.010	0.010	0.000	0.000	0.000	0.000
155	A	201	GLU	-1	-0.825	-0.916	28.527	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	202	ASN	0	-0.030	0.029	32.633	0.008	0.008	0.000	0.000	0.000	0.000
157	A	203	VAL	0	-0.018	-0.001	34.757	0.006	0.006	0.000	0.000	0.000	0.000
158	A	204	VAL	0	-0.011	-0.010	36.016	0.005	0.005	0.000	0.000	0.000	0.000
159	A	205	GLY	0	0.024	0.028	36.569	0.004	0.004	0.000	0.000	0.000	0.000
160	A	206	GLN	0	0.018	-0.004	37.849	0.006	0.006	0.000	0.000	0.000	0.000
161	A	207	TYR	0	-0.028	-0.021	40.381	0.005	0.005	0.000	0.000	0.000	0.000
162	A	208	THR	0	0.008	-0.014	39.926	0.005	0.005	0.000	0.000	0.000	0.000
163	A	209	ASP	-1	-0.908	-0.944	41.336	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	210	PHE	0	-0.034	-0.014	44.026	0.004	0.004	0.000	0.000	0.000	0.000
165	A	211	TYR	0	-0.019	-0.035	45.589	0.004	0.004	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.926	0.963	41.743	0.059	0.059	0.000	0.000	0.000	0.000
167	A	213	ALA	0	0.024	0.016	47.381	0.002	0.002	0.000	0.000	0.000	0.000
168	A	214	PHE	0	0.026	-0.009	50.056	0.002	0.002	0.000	0.000	0.000	0.000
169	A	215	SER	0	0.024	0.007	50.129	0.003	0.003	0.000	0.000	0.000	0.000
170	A	216	ASP	-1	-0.833	-0.920	50.970	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	217	ILE	0	-0.032	-0.014	53.344	0.002	0.002	0.000	0.000	0.000	0.000
172	A	218	LEU	0	-0.047	-0.017	53.927	0.002	0.002	0.000	0.000	0.000	0.000
173	A	219	SER	0	-0.005	-0.013	54.694	0.001	0.001	0.000	0.000	0.000	0.000
174	A	220	GLN	0	-0.024	-0.009	56.923	0.002	0.002	0.000	0.000	0.000	0.000
175	A	221	MET	0	-0.044	-0.020	59.178	0.001	0.001	0.000	0.000	0.000	0.000
176	A	222	ALA	0	0.058	0.028	61.096	0.001	0.001	0.000	0.000	0.000	0.000
177	A	223	ASN	0	-0.084	-0.040	62.575	0.000	0.000	0.000	0.000	0.000	0.000
178	A	224	TRP	0	-0.018	0.007	60.200	0.000	0.000	0.000	0.000	0.000	0.000
179	A	225	ILE	0	-0.015	0.010	65.192	0.000	0.000	0.000	0.000	0.000	0.000
180	A	235	LYS	1	0.900	0.952	72.364	0.018	0.018	0.000	0.000	0.000	0.000
181	A	236	LEU	0	0.019	0.003	67.275	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	237	ASN	0	0.077	0.057	67.439	0.000	0.000	0.000	0.000	0.000	0.000
183	A	238	VAL	0	-0.004	-0.020	67.183	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	239	ASP	-1	-0.879	-0.940	66.806	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	240	ALA	0	0.008	0.001	64.522	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	241	LEU	0	-0.014	-0.003	61.906	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	242	LYS	1	0.948	0.964	61.596	0.026	0.026	0.000	0.000	0.000	0.000
188	A	243	ALA	0	0.013	0.020	62.175	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	244	ALA	0	-0.018	-0.004	58.284	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	245	LEU	0	0.003	0.001	57.108	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	246	GLU	-1	-0.889	-0.955	56.807	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	247	LYS	1	0.916	0.952	56.016	0.032	0.032	0.000	0.000	0.000	0.000
193	A	248	LEU	0	-0.023	0.025	50.472	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	249	LYS	1	0.894	0.901	52.269	0.035	0.035	0.000	0.000	0.000	0.000
195	A	250	LYS	1	0.912	0.962	52.918	0.035	0.035	0.000	0.000	0.000	0.000
196	A	251	ASP	-1	-0.944	-0.973	50.412	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	252	PHE	0	-0.044	-0.014	45.404	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	253	SER	0	0.037	-0.016	49.096	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	254	LEU	0	-0.066	0.002	45.987	0.001	0.001	0.000	0.000	0.000	0.000
200	A	255	GLY	0	0.008	-0.003	49.794	0.002	0.002	0.000	0.000	0.000	0.000
201	A	256	ASP	-1	-0.905	-0.957	52.944	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	257	ASN	0	-0.064	-0.030	52.049	0.001	0.001	0.000	0.000	0.000	0.000
203	A	258	LEU	0	-0.049	-0.032	49.337	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	259	ASP	-1	-0.836	-0.967	47.176	-0.049	-0.049	0.000	0.000	0.000	0.000
205	A	260	ASN	0	-0.062	-0.028	46.491	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	261	LYS	1	0.964	0.966	41.016	0.059	0.059	0.000	0.000	0.000	0.000
207	A	262	LYS	1	0.923	0.974	42.743	0.046	0.046	0.000	0.000	0.000	0.000
208	A	263	ALA	0	-0.003	0.028	44.467	0.000	0.000	0.000	0.000	0.000	0.000
209	A	264	VAL	0	-0.041	-0.016	39.681	0.000	0.000	0.000	0.000	0.000	0.000
210	A	265	LEU	0	-0.037	-0.021	39.966	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	266	PHE	0	0.001	0.026	34.188	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	267	PRO	0	0.034	-0.002	34.759	0.004	0.004	0.000	0.000	0.000	0.000
213	A	268	ALA	0	0.092	-0.012	33.056	0.004	0.004	0.000	0.000	0.000	0.000
214	A	269	GLN	0	-0.048	-0.021	35.008	0.004	0.004	0.000	0.000	0.000	0.000
215	A	270	SER	0	0.029	0.022	35.994	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	271	LYS	1	0.975	0.988	37.033	0.063	0.063	0.000	0.000	0.000	0.000
217	A	272	ASP	-1	-0.912	-0.973	38.894	-0.056	-0.056	0.000	0.000	0.000	0.000
218	A	273	GLY	0	-0.066	-0.022	39.463	0.002	0.002	0.000	0.000	0.000	0.000
219	A	274	GLY	0	-0.025	-0.024	40.441	0.002	0.002	0.000	0.000	0.000	0.000
220	A	275	ILE	0	-0.039	0.012	40.757	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	276	GLN	0	0.046	0.009	34.828	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	277	GLY	0	-0.020	0.008	38.726	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	278	GLY	0	0.012	-0.008	37.876	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	279	SER	0	-0.007	-0.020	38.164	0.006	0.006	0.000	0.000	0.000	0.000
225	A	280	GLU	-1	-0.851	-0.951	40.287	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	281	SER	0	-0.039	-0.027	39.898	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	282	ASP	-1	-0.875	-0.950	35.219	-0.091	-0.091	0.000	0.000	0.000	0.000
228	A	283	ALA	0	0.026	0.021	38.274	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	284	ARG	1	0.901	0.960	40.671	0.056	0.056	0.000	0.000	0.000	0.000
230	A	285	LYS	1	0.869	0.947	35.748	0.088	0.088	0.000	0.000	0.000	0.000
231	A	286	TRP	0	0.085	0.034	32.001	0.000	0.000	0.000	0.000	0.000	0.000
232	A	287	ALA	0	0.002	0.011	38.472	0.001	0.001	0.000	0.000	0.000	0.000
233	A	288	LYS	1	0.923	0.955	41.271	0.062	0.062	0.000	0.000	0.000	0.000
234	A	289	GLU	-1	-0.792	-0.898	34.886	-0.091	-0.091	0.000	0.000	0.000	0.000
235	A	290	MET	0	-0.010	-0.023	38.203	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	291	GLY	0	-0.063	-0.025	40.234	0.002	0.002	0.000	0.000	0.000	0.000
237	A	292	LEU	0	-0.007	-0.003	43.256	0.002	0.002	0.000	0.000	0.000	0.000
238	A	293	PRO	0	-0.010	0.009	45.654	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	294	ASP	-1	-0.821	-0.944	46.060	-0.057	-0.057	0.000	0.000	0.000	0.000
240	A	295	ALA	0	-0.026	-0.017	48.633	0.001	0.001	0.000	0.000	0.000	0.000
241	A	296	PRO	0	0.018	0.032	52.454	0.000	0.000	0.000	0.000	0.000	0.000
242	A	297	PRO	0	0.027	0.029	53.634	0.001	0.001	0.000	0.000	0.000	0.000
243	A	298	PRO	0	-0.052	-0.054	56.746	0.000	0.000	0.000	0.000	0.000	0.000
244	A	299	GLY	0	-0.010	0.013	56.832	0.000	0.000	0.000	0.000	0.000	0.000
245	A	300	PHE	0	0.034	0.002	50.120	0.000	0.000	0.000	0.000	0.000	0.000
246	A	301	SER	0	-0.002	0.006	49.426	0.000	0.000	0.000	0.000	0.000	0.000
247	A	302	CYS	0	-0.028	-0.011	45.503	0.001	0.001	0.000	0.000	0.000	0.000
248	A	303	VAL	0	-0.046	0.009	44.117	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	304	GLN	0	-0.018	-0.021	45.938	0.003	0.003	0.000	0.000	0.000	0.000
250	A	305	LYS	1	0.915	0.985	45.969	0.047	0.047	0.000	0.000	0.000	0.000
251	A	306	ALA	0	0.071	0.039	44.729	0.001	0.001	0.000	0.000	0.000	0.000
252	A	307	ALA	0	-0.037	-0.016	46.828	0.001	0.001	0.000	0.000	0.000	0.000
253	A	308	ASP	-1	-0.804	-0.905	41.518	-0.065	-0.065	0.000	0.000	0.000	0.000
254	A	309	GLY	0	-0.093	-0.047	45.040	0.000	0.000	0.000	0.000	0.000	0.000
255	A	310	ASN	0	-0.072	-0.045	40.510	0.002	0.002	0.000	0.000	0.000	0.000
256	A	311	TRP	0	-0.011	-0.011	42.107	0.003	0.003	0.000	0.000	0.000	0.000
257	A	312	VAL	0	0.021	0.021	41.126	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	313	VAL	0	-0.050	-0.017	39.892	0.003	0.003	0.000	0.000	0.000	0.000
259	A	314	VAL	0	0.033	0.002	42.481	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	315	VAL	0	0.021	0.017	44.735	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	316	ASP	-1	-0.876	-0.965	46.245	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	317	MET	0	0.011	0.031	48.713	0.001	0.001	0.000	0.000	0.000	0.000
263	A	318	THR	0	0.015	0.020	52.020	0.003	0.003	0.000	0.000	0.000	0.000
264	A	319	PRO	0	0.043	0.025	51.364	0.002	0.002	0.000	0.000	0.000	0.000
265	A	320	ILE	0	0.050	0.000	52.980	0.002	0.002	0.000	0.000	0.000	0.000
266	A	321	ASP	-1	-0.825	-0.895	55.692	-0.036	-0.036	0.000	0.000	0.000	0.000
267	A	322	THR	0	-0.101	-0.033	57.636	0.002	0.002	0.000	0.000	0.000	0.000
268	A	323	MET	0	-0.026	0.003	55.148	0.002	0.002	0.000	0.000	0.000	0.000
269	A	324	ILE	0	-0.024	-0.006	58.070	0.001	0.001	0.000	0.000	0.000	0.000
270	A	325	ARG	1	0.927	0.956	60.476	0.032	0.032	0.000	0.000	0.000	0.000
271	A	326	ASP	-1	-0.920	-0.956	62.838	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	327	VAL	0	-0.040	-0.022	62.865	0.001	0.001	0.000	0.000	0.000	0.000
273	A	328	GLY	0	-0.014	-0.020	65.574	0.001	0.001	0.000	0.000	0.000	0.000
274	A	329	ALA	0	0.017	0.047	67.613	0.001	0.001	0.000	0.000	0.000	0.000
275	A	330	LEU	0	-0.123	-0.049	67.586	0.001	0.001	0.000	0.000	0.000	0.000
276	A	331	GLY	0	0.000	-0.087	71.004	0.001	0.001	0.000	0.000	0.000	0.000
277	A	332	SER	0	-0.050	0.019	71.321	0.000	0.000	0.000	0.000	0.000	0.000
278	A	333	GLY	0	0.031	0.030	71.821	0.000	0.000	0.000	0.000	0.000	0.000
279	A	334	THR	0	-0.027	-0.064	71.183	0.000	0.000	0.000	0.000	0.000	0.000
280	A	335	GLU	-1	-0.934	-0.924	72.249	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	336	LEU	0	0.021	0.031	72.250	0.001	0.001	0.000	0.000	0.000	0.000
282	A	337	GLU	-1	-0.945	-0.988	73.914	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	338	LEU	0	-0.007	-0.002	70.174	0.000	0.000	0.000	0.000	0.000	0.000
284	A	339	ASP	-1	-0.875	-0.945	74.671	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	340	ASN	0	-0.018	-0.028	72.700	0.000	0.000	0.000	0.000	0.000	0.000
286	A	341	ALA	0	0.023	0.003	73.200	0.000	0.000	0.000	0.000	0.000	0.000
287	A	342	LYS	1	0.954	0.990	72.320	0.018	0.018	0.000	0.000	0.000	0.000
288	A	343	PHE	0	0.073	0.027	67.101	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	344	GLN	0	-0.056	-0.038	67.791	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	345	ALA	0	-0.028	0.008	67.654	0.000	0.000	0.000	0.000	0.000	0.000
291	A	346	TRP	0	0.042	0.023	63.444	0.000	0.000	0.000	0.000	0.000	0.000
292	A	347	GLN	0	0.033	0.029	63.512	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	348	SER	0	0.004	-0.023	62.397	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	349	GLY	0	0.007	0.012	61.779	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	350	PHE	0	-0.027	-0.012	58.370	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	351	LYS	1	0.925	0.943	58.024	0.028	0.028	0.000	0.000	0.000	0.000
297	A	352	ALA	0	-0.012	0.003	56.766	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	353	GLN	0	0.029	0.017	55.829	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	354	GLU	-1	-0.808	-0.928	53.787	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	355	GLU	-1	-0.963	-0.962	51.875	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	356	ASN	0	0.017	0.007	50.862	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	357	LEU	0	0.027	0.013	49.471	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	358	LYS	1	0.937	0.973	47.718	0.034	0.034	0.000	0.000	0.000	0.000
304	A	359	ASN	0	0.036	0.020	46.371	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	360	THR	0	-0.038	0.007	44.690	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	361	LEU	0	0.054	0.033	42.449	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	362	GLN	0	0.011	0.026	41.529	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	363	THR	0	0.001	0.004	40.572	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	364	LEU	0	-0.014	-0.021	39.438	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	365	THR	0	0.000	-0.022	37.138	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	366	GLN	0	-0.066	-0.029	35.628	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	367	LYS	1	0.788	0.903	35.492	0.068	0.068	0.000	0.000	0.000	0.000
313	A	368	TYR	0	0.026	0.021	29.759	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	369	SER	0	0.041	0.028	31.539	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	370	ASN	0	0.029	0.023	30.425	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	371	ALA	0	0.030	0.016	29.627	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	372	ASN	0	-0.054	-0.036	27.119	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	373	SER	0	-0.055	-0.034	25.928	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	374	LEU	0	-0.010	0.017	24.420	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	375	PHE	0	0.021	0.008	20.325	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	376	ASP	-1	-0.813	-0.915	21.365	-0.201	-0.201	0.000	0.000	0.000	0.000
322	A	377	ASN	0	-0.030	-0.030	20.488	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	378	LEU	0	0.019	0.021	18.599	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	379	VAL	0	0.013	0.005	15.927	-0.038	-0.038	0.000	0.000	0.000	0.000
325	A	380	LYS	1	0.893	0.940	15.789	0.137	0.137	0.000	0.000	0.000	0.000
326	A	381	VAL	0	0.036	0.042	15.713	-0.034	-0.034	0.000	0.000	0.000	0.000
327	A	382	LEU	0	-0.013	-0.020	13.648	-0.033	-0.033	0.000	0.000	0.000	0.000
328	A	383	SER	0	-0.020	-0.005	11.848	-0.148	-0.148	0.000	0.000	0.000	0.000
329	A	384	SER	0	-0.050	-0.023	11.500	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	385	THR	0	0.001	0.001	9.959	0.031	0.031	0.000	0.000	0.000	0.000
331	A	386	ILE	0	0.022	0.013	6.570	-0.040	-0.040	0.000	0.000	0.000	0.000
332	A	387	SER	0	-0.021	-0.013	7.040	-0.138	-0.138	0.000	0.000	0.000	0.000
333	A	388	SER	0	-0.005	0.008	8.427	0.144	0.144	0.000	0.000	0.000	0.000
334	A	389	CYS	0	-0.049	-0.021	5.483	0.151	0.151	0.000	0.000	0.000	0.000
335	A	390	LEU	0	-0.022	-0.037	3.599	-0.245	0.133	0.003	-0.066	-0.315	0.000
336	A	391	GLU	-1	-1.031	-0.987	5.030	1.104	1.162	-0.001	-0.002	-0.055	0.000
337	A	392	THR	0	-0.080	-0.043	5.962	-0.269	-0.269	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:PRO)