FMO DATABASE

FMODB ID: M2MLZ

Calculation Name: 2PWZ-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PWZ

Chain ID: A

ChEMBL ID:

UniProt ID: P61889

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4190279.630855
FMO2-HF: Nuclear repulsion	4077631.467584
FMO2-HF: Total energy	-112648.163271
FMO2-MP2: Total energy	-112979.268715

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:MET)

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

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.
-155.858	-142.767	19.002	-12.374	-19.718	-0.114

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.909

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	VAL	0	-0.006	-0.004	3.359	1.520	3.381	0.024	-0.781	-1.104	-0.002
4	A	4	ALA	0	0.044	0.029	5.174	2.834	2.856	-0.001	-0.002	-0.019	0.000
24	A	24	LEU	0	-0.013	0.007	4.326	-1.855	-1.718	-0.001	-0.012	-0.124	0.000
25	A	25	PRO	0	0.005	0.006	4.447	2.582	2.741	-0.001	-0.011	-0.147	0.000
28	A	28	SER	0	-0.048	-0.030	2.845	-17.113	-14.965	0.145	-1.113	-1.180	-0.012
29	A	29	GLU	-1	-0.913	-0.960	3.644	-26.238	-25.684	0.002	-0.162	-0.393	0.000
71	A	71	ASP	-1	-0.792	-0.889	2.184	-88.703	-85.397	10.601	-6.482	-7.425	-0.073
72	A	72	VAL	0	-0.033	-0.017	3.532	4.819	5.314	0.015	-0.078	-0.431	0.000
239	A	239	VAL	0	-0.034	-0.016	2.275	-4.530	-3.430	2.224	-0.753	-2.571	-0.005
240	A	240	ARG	1	0.831	0.900	3.548	21.358	22.080	0.015	-0.164	-0.574	-0.002
242	A	242	LEU	0	-0.025	-0.020	3.020	-0.491	0.591	0.924	-0.366	-1.640	-0.002
243	A	243	GLN	0	-0.031	-0.031	2.720	-19.890	-18.449	5.043	-2.410	-4.074	-0.018
244	A	244	GLY	0	-0.071	-0.028	4.657	1.434	1.498	0.012	-0.040	-0.036	0.000
5	A	5	VAL	0	-0.025	-0.013	8.912	1.127	1.127	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.034	0.010	11.611	1.123	1.123	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.009	-0.012	14.844	0.533	0.533	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.046	-0.026	14.832	0.289	0.289	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.003	0.014	16.690	0.150	0.150	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.035	0.030	20.013	0.734	0.734	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.007	-0.015	20.062	-0.467	-0.467	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.015	-0.013	16.958	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.040	0.027	15.660	-0.706	-0.706	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.003	-0.012	15.409	-1.064	-1.064	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.006	0.001	16.892	-0.473	-0.473	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.010	-0.008	11.272	-0.484	-0.484	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.016	0.010	12.096	-1.626	-1.626	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.030	0.017	12.787	-1.217	-1.217	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.015	0.006	13.694	-0.400	-0.400	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.019	0.001	7.831	-1.103	-1.103	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.833	0.922	9.595	20.637	20.637	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.052	-0.031	11.663	0.292	0.292	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.014	0.000	10.938	0.097	0.097	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.031	0.010	5.310	-5.555	-5.555	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.013	0.000	6.022	-2.008	-2.008	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.008	0.011	5.467	-4.071	-4.071	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.025	-0.036	8.076	2.245	2.245	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.025	-0.006	10.528	0.232	0.232	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.031	-0.030	13.511	0.406	0.406	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.788	-0.896	16.070	-14.495	-14.495	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.025	0.039	19.448	0.107	0.107	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.001	0.000	22.775	0.528	0.528	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.045	0.008	22.603	-0.625	-0.625	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.010	0.005	22.442	-0.102	-0.102	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.006	0.008	17.358	-0.356	-0.356	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.027	-0.020	18.636	-0.820	-0.820	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.033	0.027	19.835	-0.321	-0.321	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.012	0.004	17.383	-0.130	-0.130	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.004	-0.002	15.659	-0.616	-0.616	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.015	-0.005	16.918	-0.596	-0.596	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.914	-0.926	19.714	-14.640	-14.640	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.059	0.007	14.892	-0.363	-0.363	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.092	-0.071	15.320	-0.849	-0.849	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.059	-0.027	16.397	0.370	0.370	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.023	0.025	15.675	0.687	0.687	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.000	0.015	15.701	-1.326	-1.326	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.005	-0.025	11.993	0.289	0.289	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.005	0.004	10.311	-0.353	-0.353	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.020	0.000	6.969	-3.773	-3.773	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.881	0.941	6.734	43.887	43.887	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.007	0.007	9.237	-2.504	-2.504	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.933	0.977	11.947	20.792	20.792	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.025	0.016	13.510	-1.051	-1.051	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.018	-0.020	13.418	0.803	0.803	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.009	-0.034	18.024	0.276	0.276	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.035	0.034	20.953	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.923	-0.968	22.467	-11.710	-11.710	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.865	-0.885	20.263	-15.627	-15.627	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.017	0.003	16.115	-0.258	-0.258	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.044	-0.053	15.589	-1.498	-1.498	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.019	0.006	14.800	-1.502	-1.502	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.071	-0.031	12.955	-1.315	-1.315	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.001	11.013	-2.929	-2.929	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.884	-0.947	10.712	-22.216	-22.216	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.017	-0.005	8.290	-1.325	-1.325	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.039	-0.018	6.093	-6.276	-6.276	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.025	0.010	5.872	-0.127	-0.127	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.027	-0.006	8.640	1.534	1.534	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.003	0.005	11.347	0.597	0.597	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.008	-0.008	14.986	0.830	0.830	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.027	0.025	17.327	0.804	0.804	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.012	0.023	19.838	0.102	0.102	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.055	-0.032	23.487	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.023	0.011	26.225	0.121	0.121	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.874	0.928	27.833	9.416	9.416	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.965	0.978	30.365	9.485	9.485	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.026	0.005	32.791	0.160	0.160	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.002	0.001	36.485	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.023	0.020	33.491	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.739	-0.865	36.068	-8.189	-8.189	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.860	0.892	33.533	7.797	7.797	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.007	0.007	33.044	-0.311	-0.311	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.808	-0.891	33.568	-8.589	-8.589	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.039	-0.033	30.169	-0.314	-0.314	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.011	0.018	28.413	-0.468	-0.468	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.016	-0.007	28.700	-0.435	-0.435	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.037	-0.013	27.172	-0.255	-0.255	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.004	-0.001	24.761	-0.521	-0.521	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.023	0.019	24.069	-0.590	-0.590	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.020	0.001	25.156	-0.277	-0.277	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.034	-0.016	21.206	-0.333	-0.333	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.001	-0.005	19.433	-0.614	-0.614	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.956	0.982	20.510	10.319	10.319	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.010	0.015	22.352	-0.255	-0.255	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.006	-0.001	17.278	-0.427	-0.427	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.015	0.009	16.595	-0.951	-0.951	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.012	0.013	17.543	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.014	-0.017	17.707	-0.705	-0.705	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.015	-0.002	12.204	-0.723	-0.723	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.013	-0.008	14.242	-0.783	-0.783	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.929	0.972	16.553	14.802	14.802	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.042	-0.011	13.532	0.431	0.431	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.046	-0.009	9.372	-0.885	-0.885	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.028	0.013	10.765	-1.123	-1.123	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.909	0.955	9.093	20.887	20.887	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.051	0.040	6.895	-1.263	-1.263	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.042	-0.003	6.766	3.506	3.506	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.017	-0.004	8.528	-1.275	-1.275	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.036	0.018	11.271	1.289	1.289	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.047	-0.025	12.589	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.004	-0.016	13.640	0.465	0.465	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.031	-0.032	17.729	0.515	0.515	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.027	0.028	20.561	0.077	0.077	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.016	0.009	23.816	0.109	0.109	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.052	0.012	19.954	0.050	0.050	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.016	-0.018	22.437	-0.666	-0.666	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.002	0.003	24.974	0.050	0.050	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.032	-0.042	21.655	-0.142	-0.142	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.024	0.010	18.624	-0.446	-0.446	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.055	0.042	20.523	-0.206	-0.206	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.049	-0.014	22.802	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.022	0.002	17.890	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.065	0.027	19.704	-0.298	-0.298	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.821	-0.870	20.685	-11.404	-11.404	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.031	-0.011	20.364	0.217	0.217	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.007	-0.003	15.680	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.793	0.878	19.608	12.299	12.299	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.845	0.933	22.404	10.821	10.821	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.003	0.004	20.058	0.243	0.243	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.014	0.003	20.779	-0.240	-0.240	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.061	-0.039	15.773	-0.264	-0.264	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.032	-0.024	15.891	-1.068	-1.068	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.813	-0.908	12.461	-18.835	-18.835	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.805	0.880	15.094	12.196	12.196	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.021	0.026	13.364	1.083	1.083	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.873	0.950	8.453	23.266	23.266	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.040	0.005	11.893	-1.118	-1.118	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.020	0.003	10.413	0.675	0.675	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.014	0.005	14.952	-0.193	-0.193	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.029	-0.021	13.879	0.155	0.155	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.039	0.002	16.533	0.514	0.514	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.022	0.015	15.624	0.450	0.450	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.029	-0.026	18.216	0.297	0.297	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.780	-0.887	20.965	-11.613	-11.613	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.012	0.046	19.890	0.416	0.416	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.019	0.009	19.613	0.380	0.380	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.872	0.960	22.529	11.736	11.736	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.039	0.001	25.619	0.527	0.527	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.004	-0.013	21.937	0.580	0.580	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.015	-0.017	25.653	0.279	0.279	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.004	-0.018	27.948	0.270	0.270	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.018	0.020	29.667	0.375	0.375	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.028	-0.007	29.078	0.265	0.265	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.890	-0.934	31.136	-8.764	-8.764	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.018	-0.009	33.774	0.230	0.230	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.847	0.930	34.297	8.173	8.173	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.018	0.039	35.662	0.077	0.077	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.793	0.877	31.185	8.718	8.718	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.069	0.031	28.866	-0.129	-0.129	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.011	-0.020	26.537	-0.191	-0.191	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.040	-0.004	23.667	-0.354	-0.354	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.913	-0.959	23.744	-11.662	-11.662	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.087	-0.026	26.069	0.205	0.205	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.745	-0.837	20.205	-14.399	-14.399	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.048	-0.023	23.966	0.366	0.366	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.026	0.016	23.064	-0.436	-0.436	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.032	-0.021	22.975	0.461	0.461	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.018	-0.005	23.053	-0.492	-0.492	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.030	0.011	25.240	0.305	0.305	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.017	-0.013	24.311	-0.364	-0.364	0.000	0.000	0.000	0.000
177	A	177	HIS	1	0.759	0.858	20.865	12.783	12.783	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.020	-0.013	24.667	0.088	0.088	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.096	0.063	28.257	0.159	0.159	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.005	-0.013	31.109	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.007	-0.019	28.314	-0.146	-0.146	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.038	0.012	26.208	-0.267	-0.267	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.041	0.020	27.707	0.404	0.404	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.005	0.005	27.483	-0.336	-0.336	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.008	-0.008	26.999	0.358	0.358	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.019	-0.001	29.443	-0.099	-0.099	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.089	-0.077	31.851	0.081	0.081	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.058	-0.048	27.857	-0.217	-0.217	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.021	-0.001	28.686	-0.286	-0.286	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.030	0.007	28.395	0.338	0.338	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.023	-0.008	31.454	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.032	-0.005	33.248	0.256	0.256	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.014	-0.015	36.014	0.056	0.056	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.038	-0.026	32.978	0.042	0.042	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.018	0.002	38.589	0.100	0.100	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.889	-0.961	40.257	-7.023	-7.023	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.055	-0.028	40.813	0.021	0.021	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.756	-0.874	38.194	-7.747	-7.747	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.003	0.002	35.591	-0.248	-0.248	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.013	0.023	36.061	-0.248	-0.248	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.836	-0.906	37.334	-7.593	-7.593	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.030	-0.011	32.560	-0.211	-0.211	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.029	-0.022	32.603	-0.364	-0.364	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.920	0.966	33.071	7.927	7.927	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.831	0.892	32.626	9.042	9.042	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.005	-0.016	27.817	-0.230	-0.230	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.068	-0.038	29.269	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.068	-0.048	31.281	0.053	0.053	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.051	0.030	29.104	0.037	0.037	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.085	-0.043	28.887	-0.278	-0.278	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.012	-0.006	29.709	-0.127	-0.127	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.783	-0.855	32.092	-9.200	-9.200	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.032	-0.019	28.078	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.057	-0.031	30.867	0.035	0.035	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.905	-0.955	32.883	-7.856	-7.856	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.018	0.023	33.475	0.164	0.164	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.816	0.909	27.415	10.752	10.752	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.038	0.025	34.240	0.011	0.011	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.005	0.011	35.520	0.149	0.149	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.002	-0.003	34.723	-0.063	-0.063	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.029	-0.024	30.648	-0.249	-0.249	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.048	0.011	27.337	0.180	0.180	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.027	0.019	24.973	-0.121	-0.121	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.028	-0.020	22.248	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.062	0.032	20.666	-0.648	-0.648	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.050	0.028	19.922	-0.658	-0.658	0.000	0.000	0.000	0.000
227	A	227	MET	0	0.012	0.017	17.668	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.045	0.022	16.278	-0.794	-0.794	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.017	-0.002	15.225	-0.810	-0.810	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.015	-0.002	15.895	-0.695	-0.695	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.000	-0.010	13.455	-0.663	-0.663	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.014	0.011	11.326	-1.726	-1.726	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.734	0.823	11.073	14.346	14.346	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.023	0.010	10.884	-1.186	-1.186	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.032	0.007	8.005	-1.153	-1.153	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.016	-0.006	6.374	-4.603	-4.603	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.027	-0.034	7.327	-1.741	-1.741	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.007	0.001	5.647	-0.628	-0.628	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.047	0.034	6.640	0.430	0.430	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.855	-0.901	8.304	-21.724	-21.724	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.001	-0.007	10.392	-0.397	-0.397	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.011	0.000	13.647	0.344	0.344	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.022	0.002	9.936	0.688	0.688	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.031	-0.016	13.121	0.221	0.221	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.804	-0.868	12.892	-18.390	-18.390	0.000	0.000	0.000	0.000
251	A	251	CYS	0	-0.014	0.016	15.428	0.510	0.510	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.023	-0.013	15.152	-0.355	-0.355	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.014	-0.007	17.172	0.417	0.417	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.051	0.020	15.762	-0.643	-0.643	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.776	-0.863	18.760	-11.840	-11.840	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.036	0.022	20.381	-0.545	-0.545	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.879	-0.939	22.802	-10.663	-10.663	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.024	-0.014	26.088	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.056	-0.022	28.390	0.506	0.506	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.012	0.015	28.001	0.321	0.321	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.016	-0.018	27.826	0.304	0.304	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.766	0.856	24.077	11.170	11.170	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.008	-0.019	20.664	-0.411	-0.411	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.057	0.013	22.468	0.534	0.534	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.025	-0.002	20.796	-0.740	-0.740	0.000	0.000	0.000	0.000
266	A	266	GLN	0	0.032	0.003	20.561	0.612	0.612	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.015	-0.012	19.493	-0.678	-0.678	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.014	0.000	15.340	0.222	0.222	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.005	-0.003	14.760	-0.233	-0.233	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.020	-0.016	9.531	-0.154	-0.154	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.051	0.018	10.540	0.407	0.407	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.929	0.959	6.512	27.198	27.198	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.036	-0.015	6.930	-2.611	-2.611	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.045	0.021	8.882	0.607	0.607	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.085	-0.047	10.026	0.186	0.186	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.957	-0.966	13.100	-18.515	-18.515	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.938	-0.983	14.814	-12.198	-12.198	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.813	0.895	17.342	14.430	14.430	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.966	0.992	18.773	13.949	13.949	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.037	0.016	22.069	0.130	0.130	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.017	0.006	25.079	-0.313	-0.313	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.016	0.029	26.638	0.113	0.113	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.025	-0.016	29.106	0.242	0.242	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.002	0.016	30.129	-0.159	-0.159	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.002	-0.031	33.778	0.308	0.308	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.036	-0.001	36.676	-0.080	-0.080	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.032	0.017	35.166	0.019	0.019	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.732	-0.815	32.438	-9.014	-9.014	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.026	-0.022	33.989	-0.304	-0.304	0.000	0.000	0.000	0.000
290	A	290	ASN	0	0.003	0.003	35.783	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.020	0.010	34.245	0.014	0.014	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.044	-0.020	29.905	-0.175	-0.175	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.874	-0.939	33.096	-7.865	-7.865	0.000	0.000	0.000	0.000
294	A	294	GLY	0	-0.009	-0.002	36.089	0.041	0.041	0.000	0.000	0.000	0.000
295	A	295	MET	0	-0.082	-0.008	29.256	-0.132	-0.132	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.039	-0.012	31.163	-0.176	-0.176	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.856	-0.934	33.269	-7.994	-7.994	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.060	-0.028	32.367	0.093	0.093	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.035	0.019	26.448	-0.125	-0.125	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.942	0.974	29.508	8.490	8.490	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.885	0.951	31.713	7.932	7.932	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.827	-0.906	28.547	-9.908	-9.908	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.030	0.001	26.097	-0.322	-0.322	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.027	0.023	28.353	-0.186	-0.186	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.074	0.046	30.651	-0.073	-0.073	0.000	0.000	0.000	0.000
306	A	306	GLY	0	-0.015	-0.032	27.081	-0.100	-0.100	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.866	-0.920	27.794	-10.492	-10.492	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.851	-0.924	29.137	-8.790	-8.790	0.000	0.000	0.000	0.000
309	A	309	PHE	0	-0.063	-0.026	27.273	0.035	0.035	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.094	-0.056	25.090	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.079	-0.057	28.408	-0.083	-0.083	0.000	0.000	0.000	0.000
312	A	312	LYS	0	-0.027	0.022	31.193	0.799	0.799	0.000	0.000	0.000	0.000

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