FMO DATABASE

FMODB ID: KZRV3

Calculation Name: 2PTD-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PTD

Chain ID: A

ChEMBL ID:

UniProt ID: P14262

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4730122.526165
FMO2-HF: Nuclear repulsion	4610495.688754
FMO2-HF: Total energy	-119626.837412
FMO2-MP2: Total energy	-119979.191968

3D Structure Molmil

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-201.826	-197.445	21.722	-14.358	-11.745	-0.151

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.730 / q_NPA : 0.858

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	3	SER	0	0.014	0.009	3.349	11.538	15.139	-0.035	-1.946	-1.620	-0.006
4	A	4	VAL	0	0.098	0.039	5.142	-3.674	-3.579	-0.001	-0.003	-0.091	0.000
6	A	6	GLU	-1	-0.731	-0.869	1.945	-132.297	-131.439	13.784	-8.406	-6.235	-0.117
15	A	15	GLN	0	-0.079	-0.031	3.126	4.825	5.478	0.024	-0.280	-0.398	-0.002
16	A	16	PRO	0	-0.054	-0.043	1.893	-11.831	-11.644	7.785	-5.442	-2.530	-0.013
17	A	17	ILE	0	0.026	0.038	2.761	0.624	-0.477	0.166	1.734	-0.799	-0.013
296	A	296	ILE	-1	-0.951	-0.958	4.468	-39.167	-39.079	-0.001	-0.015	-0.072	0.000
5	A	5	ASN	0	-0.010	0.006	7.580	0.855	0.855	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.003	0.004	6.225	2.033	2.033	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.824	-0.884	8.370	-20.031	-20.031	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.034	-0.006	8.930	4.221	4.221	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.033	0.011	10.837	-0.334	-0.334	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.027	-0.015	13.391	0.459	0.459	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.806	0.884	8.471	26.386	26.386	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.029	0.000	7.885	-4.664	-4.664	0.000	0.000	0.000	0.000
14	A	14	MET	0	0.004	-0.001	7.615	-1.516	-1.516	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.068	0.020	4.915	0.415	0.415	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.829	-0.914	5.737	-27.708	-27.708	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.037	-0.021	8.699	1.695	1.695	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.015	0.013	8.609	2.205	2.205	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.002	-0.012	11.612	-0.110	-0.110	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.045	0.010	13.317	-0.489	-0.489	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.003	0.009	15.434	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.828	0.912	13.891	18.842	18.842	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.004	0.003	10.918	-0.365	-0.365	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.023	0.013	13.991	1.798	1.798	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.016	-0.004	14.771	-1.279	-1.279	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.038	0.023	15.757	1.161	1.161	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.050	0.016	18.870	-0.493	-0.493	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.044	-0.010	21.707	0.333	0.333	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.009	-0.028	25.099	0.205	0.205	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.834	-0.913	28.519	-9.229	-9.229	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.012	-0.021	26.144	0.155	0.155	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.018	0.000	28.612	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.011	0.004	31.285	0.220	0.220	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.022	0.016	29.240	0.324	0.324	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.820	0.893	32.853	9.370	9.370	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.045	-0.017	35.882	0.358	0.358	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.065	0.026	37.866	0.133	0.133	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.015	-0.008	40.621	0.092	0.092	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.085	0.038	43.109	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.015	0.004	43.580	-0.102	-0.102	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.923	0.960	41.608	7.307	7.307	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.014	-0.011	38.643	0.020	0.020	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.049	-0.015	39.194	-0.160	-0.160	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.037	-0.027	41.096	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.043	0.024	38.552	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.086	-0.008	34.227	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.018	0.011	31.393	0.127	0.127	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.006	-0.011	27.479	-0.592	-0.592	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.803	-0.897	29.851	-9.803	-9.803	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.011	-0.001	26.902	0.196	0.196	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.808	-0.895	26.134	-12.070	-12.070	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.030	-0.013	24.417	-0.304	-0.304	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.827	0.913	18.520	15.119	15.119	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.023	-0.030	21.371	-0.802	-0.802	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.018	-0.011	21.529	-0.755	-0.755	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.025	0.002	18.330	-0.607	-0.607	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.764	-0.847	17.013	-18.581	-18.581	0.000	0.000	0.000	0.000
61	A	61	HIS	1	0.716	0.851	17.142	14.156	14.156	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.042	0.021	15.028	0.111	0.111	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.030	0.003	15.870	-0.353	-0.353	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.759	0.845	12.299	21.242	21.242	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.003	0.013	17.719	0.338	0.338	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.001	-0.004	19.789	0.233	0.233	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.789	-0.884	24.270	-10.230	-10.230	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.032	-0.012	26.421	0.307	0.307	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.856	0.923	30.018	9.595	9.595	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.050	0.018	33.775	0.077	0.077	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.823	0.898	35.430	7.373	7.373	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.007	0.020	38.842	-0.149	-0.149	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.004	-0.034	40.731	0.176	0.176	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.768	-0.899	43.167	-6.585	-6.585	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.933	-0.959	42.789	-7.033	-7.033	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.016	0.011	42.123	-0.180	-0.180	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.032	-0.005	37.899	-0.274	-0.274	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.014	0.010	34.552	0.133	0.133	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.036	-0.016	35.501	-0.240	-0.240	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.010	-0.005	31.139	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.078	-0.062	35.668	0.321	0.321	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.002	0.003	36.436	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.072	0.026	38.580	0.229	0.229	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.025	-0.015	41.522	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.064	-0.030	40.590	0.125	0.125	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.040	0.025	39.446	-0.208	-0.208	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.008	-0.010	34.924	0.078	0.078	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.037	-0.016	36.986	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.009	0.024	31.585	-0.138	-0.138	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.008	0.007	33.627	0.126	0.126	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.048	0.010	29.272	-0.309	-0.309	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.030	0.006	29.552	-0.321	-0.321	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.835	-0.897	29.278	-9.957	-9.957	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.032	0.015	23.169	-0.307	-0.307	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.019	0.008	25.133	-0.533	-0.533	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.029	-0.021	24.533	-0.610	-0.610	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.891	-0.943	24.038	-12.757	-12.757	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.001	0.002	20.816	-0.741	-0.741	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.849	0.917	19.795	10.943	10.943	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.023	-0.014	20.189	-0.841	-0.841	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.016	0.009	14.790	-0.592	-0.592	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.014	-0.008	15.033	-1.268	-1.268	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.904	0.967	15.281	13.459	13.459	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.832	-0.903	16.069	-16.932	-16.932	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.074	-0.030	12.302	-2.730	-2.730	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.053	0.031	11.139	-0.397	-0.397	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.056	-0.043	7.004	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.737	-0.830	8.665	-30.903	-30.903	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.009	-0.004	11.320	1.168	1.168	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.008	0.000	14.382	-0.129	-0.129	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.009	-0.003	17.378	0.460	0.460	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.018	-0.005	20.471	0.268	0.268	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.022	-0.005	24.114	0.292	0.292	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.001	0.010	26.874	0.164	0.164	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.986	0.992	29.959	8.828	8.828	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.832	0.933	33.374	7.567	7.567	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.835	-0.913	36.728	-8.491	-8.491	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.038	-0.023	38.507	0.237	0.237	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.881	-0.932	41.984	-6.595	-6.595	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.793	-0.909	42.186	-7.504	-7.504	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.130	-0.040	44.479	0.080	0.080	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.896	0.933	46.735	6.345	6.345	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.019	0.014	49.331	0.093	0.093	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.047	-0.010	44.537	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.961	-0.980	45.673	-6.634	-6.634	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.789	-0.872	42.427	-7.341	-7.341	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.018	-0.017	41.082	-0.093	-0.093	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.034	0.006	34.947	-0.110	-0.110	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.004	-0.006	36.055	-0.142	-0.142	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.006	-0.001	36.111	-0.250	-0.250	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.014	-0.012	37.497	-0.086	-0.086	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.029	-0.001	28.470	-0.137	-0.137	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.724	-0.810	32.193	-9.448	-9.448	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.882	0.920	33.177	7.452	7.452	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.854	0.923	34.930	7.968	7.968	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.032	-0.012	30.362	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.009	0.007	25.802	-0.345	-0.345	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.050	0.022	28.134	-0.368	-0.368	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.811	-0.884	25.738	-11.771	-11.771	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.000	-0.024	24.246	-0.277	-0.277	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.037	-0.011	21.326	-0.575	-0.575	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.025	-0.004	20.996	-0.619	-0.619	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.013	-0.011	17.815	0.356	0.356	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.846	0.935	21.677	11.847	11.847	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.008	0.014	19.968	0.355	0.355	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.790	-0.880	23.187	-10.646	-10.646	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.016	-0.003	22.823	-0.276	-0.276	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.062	-0.051	19.513	-0.538	-0.538	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.014	0.010	16.990	-0.747	-0.747	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.893	0.955	13.168	16.968	16.968	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.014	0.011	7.917	0.787	0.787	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.016	0.003	10.641	-0.389	-0.389	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.953	-0.971	11.521	-17.123	-17.123	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.020	-0.016	14.069	0.969	0.969	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.781	0.897	5.715	35.752	35.752	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.016	0.008	12.463	0.943	0.943	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.842	0.936	14.856	16.728	16.728	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.004	-0.001	17.348	-0.464	-0.464	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.008	-0.002	17.927	0.501	0.501	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.013	0.003	20.794	0.155	0.155	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.001	0.006	24.158	-0.240	-0.240	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.833	0.915	25.931	10.444	10.444	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.796	0.886	29.646	9.980	9.980	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.066	-0.080	30.775	0.242	0.242	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.033	0.012	34.413	-0.152	-0.152	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.012	0.000	37.079	0.034	0.034	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.066	-0.050	32.879	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.058	-0.041	35.129	0.242	0.242	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.918	-0.956	30.952	-9.370	-9.370	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.022	-0.004	28.952	-0.185	-0.185	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.022	-0.030	25.523	-0.195	-0.195	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.031	-0.012	22.871	0.171	0.171	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.027	-0.029	19.335	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.025	-0.011	25.316	0.337	0.337	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.008	0.003	29.087	-0.131	-0.131	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.012	0.009	27.693	0.240	0.240	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.043	-0.034	32.806	0.093	0.093	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.046	-0.034	28.230	-0.087	-0.087	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.019	0.030	34.725	0.120	0.120	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.836	-0.910	36.559	-8.240	-8.240	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.035	-0.018	37.689	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.919	-0.961	36.801	-7.805	-7.805	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.084	-0.045	32.435	-0.233	-0.233	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.037	0.023	32.024	0.226	0.226	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.031	0.010	30.244	-0.297	-0.297	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.049	-0.042	30.912	0.375	0.375	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.015	0.003	29.584	-0.226	-0.226	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.017	0.001	25.811	0.100	0.100	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.021	0.012	25.058	0.548	0.548	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.001	-0.013	27.568	-0.225	-0.225	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.021	-0.009	23.388	0.213	0.213	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.028	0.011	24.173	-0.529	-0.529	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.031	-0.008	25.526	0.469	0.469	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.000	-0.003	25.440	-0.556	-0.556	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.005	-0.002	26.684	0.612	0.612	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.016	-0.002	27.161	-0.518	-0.518	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.010	-0.005	29.265	0.713	0.713	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.785	-0.855	30.319	-9.939	-9.939	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.896	0.956	32.768	8.509	8.509	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.104	-0.070	35.554	-0.071	-0.071	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.924	0.962	36.698	7.361	7.361	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.036	0.020	37.991	0.159	0.159	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.001	0.002	40.023	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.054	0.014	35.283	-0.240	-0.240	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.858	-0.935	37.176	-8.035	-8.035	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.856	-0.919	37.524	-8.021	-8.021	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.843	0.941	31.994	9.380	9.380	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.028	0.001	32.448	-0.327	-0.327	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.840	0.944	32.405	8.259	8.259	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.009	-0.027	33.093	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.030	0.011	27.759	-0.253	-0.253	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.868	0.928	28.507	9.445	9.445	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.848	-0.925	29.036	-9.427	-9.427	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.014	-0.022	27.107	-0.127	-0.127	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.038	-0.013	23.530	-0.400	-0.400	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.736	-0.848	24.920	-11.376	-11.376	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.869	-0.899	26.732	-10.807	-10.807	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.055	-0.044	22.055	-0.459	-0.459	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.059	-0.015	21.903	-0.483	-0.483	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.028	-0.014	22.641	-0.356	-0.356	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.028	-0.012	23.854	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.026	-0.021	18.580	-0.572	-0.572	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.868	-0.942	17.340	-17.076	-17.076	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.843	-0.899	19.394	-12.602	-12.602	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.003	-0.019	15.775	-0.202	-0.202	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.018	0.004	19.009	-0.342	-0.342	0.000	0.000	0.000	0.000
227	A	227	HIS	0	0.037	0.066	22.147	0.597	0.597	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.021	0.003	21.093	-0.602	-0.602	0.000	0.000	0.000	0.000
229	A	229	TYR	0	0.008	-0.023	21.978	0.336	0.336	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.019	-0.009	22.689	-0.594	-0.594	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.002	-0.011	24.933	0.921	0.921	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.023	0.017	25.949	-0.427	-0.427	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.001	-0.016	26.259	0.360	0.360	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.009	0.018	29.036	0.237	0.237	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.007	-0.011	31.410	0.127	0.127	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.003	0.001	35.193	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.002	0.004	38.147	0.082	0.082	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.019	-0.018	41.543	0.125	0.125	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.034	0.034	42.263	0.161	0.161	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.065	-0.071	43.288	-0.041	-0.041	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.006	0.021	43.220	0.098	0.098	0.000	0.000	0.000	0.000
242	A	242	TRP	0	-0.024	-0.025	40.875	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.079	0.062	41.867	-0.147	-0.147	0.000	0.000	0.000	0.000
244	A	244	SER	0	0.007	0.008	39.491	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.072	0.026	34.733	-0.050	-0.050	0.000	0.000	0.000	0.000
246	A	246	TYR	0	0.003	0.008	33.186	-0.266	-0.266	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.016	0.006	34.716	-0.148	-0.148	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.024	0.003	35.265	-0.083	-0.083	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.012	0.007	30.581	-0.168	-0.168	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.063	-0.035	30.711	-0.277	-0.277	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.003	0.005	32.238	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.009	-0.008	29.299	-0.229	-0.229	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.006	-0.007	26.511	-0.446	-0.446	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.003	-0.013	26.375	-0.432	-0.432	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.861	-0.897	27.643	-10.024	-10.024	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.011	-0.011	24.726	-0.165	-0.165	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.005	0.017	23.107	-0.440	-0.440	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.006	-0.020	23.346	-0.693	-0.693	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.096	-0.074	25.666	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.018	0.007	19.476	-0.064	-0.064	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.803	0.891	20.305	14.550	14.550	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.056	-0.032	22.208	0.059	0.059	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.877	0.951	23.696	11.352	11.352	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.059	-0.011	18.194	-0.921	-0.921	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.020	0.016	19.355	-0.243	-0.243	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.005	16.372	-0.896	-0.896	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.776	0.876	15.934	13.752	13.752	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.028	0.001	18.132	0.708	0.708	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.024	0.026	18.847	0.722	0.722	0.000	0.000	0.000	0.000
270	A	270	TRP	0	-0.038	-0.036	17.554	-0.198	-0.198	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.007	0.004	20.622	0.801	0.801	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.032	0.000	22.153	-0.373	-0.373	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.018	-0.006	23.103	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.749	-0.894	26.379	-9.957	-9.957	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.048	-0.057	27.956	-0.226	-0.226	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.003	0.027	20.498	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.019	-0.024	25.124	-0.061	-0.061	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.775	-0.858	22.621	-14.128	-14.128	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.801	0.896	25.674	10.094	10.094	0.000	0.000	0.000	0.000
280	A	280	TRP	0	0.001	-0.003	27.003	0.426	0.426	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.031	0.014	26.211	-0.378	-0.378	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.040	-0.007	23.905	-0.457	-0.457	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.013	0.007	20.696	0.139	0.139	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.007	0.000	20.505	-0.737	-0.737	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.020	-0.009	17.918	-0.578	-0.578	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.058	0.030	15.897	-1.446	-1.446	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.812	-0.904	15.670	-17.276	-17.276	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.007	-0.007	16.635	-0.427	-0.427	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.004	0.009	11.264	-0.603	-0.603	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.784	0.847	12.168	17.984	17.984	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.012	0.000	13.569	-0.402	-0.402	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.032	-0.018	10.246	0.605	0.605	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.889	0.945	9.571	17.796	17.796	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.046	-0.017	10.485	-1.215	-1.215	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.056	-0.030	8.664	1.012	1.012	0.000	0.000	0.000	0.000

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