FMO DATABASE

FMODB ID: 3Z9ML

Calculation Name: 3DWL-C-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate

Ligand 3-letter code: ATP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DWL

Chain ID: C

ChEMBL ID:

UniProt ID: P32390

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	351
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5537096.201308
FMO2-HF: Nuclear repulsion	5402249.24747
FMO2-HF: Total energy	-134846.953838
FMO2-MP2: Total energy	-135246.060465

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-292.462	-291.477	28.822	-15.355	-14.452	-0.194

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.726 / q_NPA : 0.853

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	4	SER	0	0.012	-0.015	3.513	-4.678	-3.143	-0.010	-0.823	-0.702	0.000
287	A	288	ARG	1	0.858	0.905	3.685	48.352	48.862	0.025	-0.134	-0.401	-0.001
289	A	290	LEU	0	-0.078	-0.042	2.130	-12.542	-13.246	3.893	-0.754	-2.435	-0.017
290	A	291	ASP	-1	-0.820	-0.907	5.339	-27.394	-27.393	-0.001	0.000	0.001	0.000
349	A	375	TRP	0	0.010	-0.024	4.255	-3.860	-3.739	-0.001	-0.015	-0.105	0.000
350	A	376	THR	0	0.014	-0.002	4.244	7.227	7.806	-0.001	-0.305	-0.274	-0.001
351	A	377	LEU	-1	-0.813	-0.902	1.798	-163.122	-164.179	24.917	-13.324	-10.536	-0.175
4	A	5	GLN	0	0.050	0.038	6.209	2.142	2.142	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.014	-0.011	9.741	0.308	0.308	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.030	0.000	12.633	0.841	0.841	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.011	-0.014	14.928	1.785	1.785	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.010	-0.003	17.016	-0.882	-0.882	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.000	0.008	19.153	0.744	0.744	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.007	-0.012	21.762	0.048	0.048	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.841	0.931	24.263	11.261	11.261	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.054	-0.023	22.048	-0.387	-0.387	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.052	0.030	19.491	0.789	0.789	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.002	0.004	19.740	-0.532	-0.532	0.000	0.000	0.000	0.000
15	A	16	GLU	0	-0.025	-0.101	19.511	-0.900	-0.900	0.000	0.000	0.000	0.000
16	A	17	HIS	0	-0.011	0.010	15.310	-0.142	-0.142	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.006	-0.002	18.447	-0.535	-0.535	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.014	0.006	14.670	0.425	0.425	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.040	0.028	19.298	-0.535	-0.535	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.005	-0.030	19.855	-1.017	-1.017	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.081	-0.038	19.367	-0.666	-0.666	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.839	0.916	15.218	18.482	18.482	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.063	0.039	18.130	-0.486	-0.486	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.804	-0.879	20.973	-11.728	-11.728	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.058	-0.028	19.053	-0.702	-0.702	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.055	0.039	21.189	0.533	0.533	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.007	-0.006	19.995	-0.695	-0.695	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.002	0.010	22.703	0.605	0.605	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.057	0.026	24.180	-0.285	-0.285	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.007	-0.007	26.302	0.395	0.395	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.050	-0.057	27.941	0.422	0.422	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.002	0.019	30.955	-0.346	-0.346	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.044	0.046	30.567	0.335	0.335	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.002	0.003	26.828	-0.419	-0.419	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.864	-0.931	25.117	-11.162	-11.162	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.002	-0.019	25.050	-0.244	-0.244	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.075	-0.041	22.020	0.243	0.243	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.912	-0.955	23.030	-12.100	-12.100	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.040	-0.023	19.572	-0.393	-0.393	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.887	-0.944	22.155	-11.074	-11.074	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.034	0.014	23.085	-0.316	-0.316	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.037	-0.032	18.521	0.321	0.321	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.016	0.027	18.142	-1.074	-1.074	0.000	0.000	0.000	0.000
44	A	45	TRP	0	-0.010	-0.015	16.470	0.367	0.367	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.864	0.928	21.499	11.288	11.288	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.009	0.009	25.107	-0.240	-0.240	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.012	0.009	27.321	0.265	0.265	0.000	0.000	0.000	0.000
48	A	49	ARG	0	-0.071	-0.038	29.461	0.531	0.531	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.059	-0.018	30.068	0.395	0.395	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.039	0.016	29.351	0.272	0.272	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.024	-0.011	32.617	-0.198	-0.198	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.882	-0.929	35.331	-8.766	-8.766	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.000	-0.024	33.049	-0.345	-0.345	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.941	-0.957	36.767	-7.740	-7.740	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.758	0.866	35.608	8.804	8.804	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.044	-0.022	31.171	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.047	0.022	28.400	0.019	0.019	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.116	-0.060	26.808	-0.255	-0.255	0.000	0.000	0.000	0.000
59	A	60	CYS	-1	-0.844	-0.762	24.379	-13.769	-13.769	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.031	0.000	24.172	0.575	0.575	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.773	-0.867	22.648	-14.832	-14.832	0.000	0.000	0.000	0.000
62	A	63	TRP	0	-0.048	-0.028	22.500	0.388	0.388	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.024	0.016	23.365	-0.601	-0.601	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.009	-0.002	22.092	0.137	0.137	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.783	0.868	24.151	11.675	11.675	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.022	-0.039	27.280	0.377	0.377	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.065	-0.037	25.633	0.439	0.439	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.912	0.926	28.004	9.125	9.125	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.010	0.008	26.325	-0.492	-0.492	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.000	-0.002	27.646	0.487	0.487	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.034	-0.022	27.920	-0.521	-0.521	0.000	0.000	0.000	0.000
72	A	73	CYS	0	-0.011	0.004	28.423	0.446	0.446	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.074	0.019	29.975	-0.400	-0.400	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.021	-0.025	31.455	0.569	0.569	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.748	-0.830	34.525	-8.574	-8.574	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.733	0.865	36.216	7.944	7.944	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.014	0.000	36.890	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.044	0.011	32.971	-0.262	-0.262	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.063	0.045	33.384	0.505	0.505	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.023	0.021	32.220	-0.395	-0.395	0.000	0.000	0.000	0.000
81	A	82	TYR	-1	-0.853	-0.908	30.788	-9.617	-9.617	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.805	-0.878	32.083	-9.428	-9.428	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.868	0.919	27.663	11.409	11.409	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.824	0.886	32.747	8.680	8.680	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.026	0.014	35.245	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.808	-0.863	37.177	-8.023	-8.023	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.021	-0.014	38.887	0.127	0.127	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.005	-0.002	35.674	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	90	TRP	0	-0.001	0.000	28.099	0.231	0.231	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.805	0.901	34.617	8.227	8.227	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.017	-0.012	35.617	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.024	-0.019	36.689	0.279	0.279	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.002	0.007	37.240	-0.202	-0.202	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.017	0.004	36.065	0.174	0.174	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.005	-0.010	38.394	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.024	0.017	34.577	0.114	0.114	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.858	0.928	39.189	7.570	7.570	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.048	-0.002	35.787	0.192	0.192	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.051	0.000	40.255	-0.127	-0.127	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.863	0.925	37.935	7.843	7.843	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.056	0.032	33.796	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.053	0.035	32.040	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.090	-0.072	28.460	0.032	0.032	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.086	0.012	21.120	-0.380	-0.380	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.010	-0.048	25.759	0.567	0.567	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.899	0.958	18.986	14.620	14.620	0.000	0.000	0.000	0.000
107	A	108	TRP	0	-0.001	-0.009	25.347	0.713	0.713	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.039	0.021	26.446	0.151	0.151	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.037	-0.004	24.488	-0.226	-0.226	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.011	-0.009	25.501	-0.368	-0.368	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.768	-0.854	26.681	-11.655	-11.655	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.799	-0.888	29.424	-9.229	-9.229	0.000	0.000	0.000	0.000
113	A	114	LYS	0	-0.060	-0.024	31.434	0.405	0.405	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.013	-0.005	29.776	-0.362	-0.362	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.020	-0.006	29.246	0.431	0.431	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.013	0.004	29.208	-0.369	-0.369	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.031	0.012	29.688	0.341	0.341	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.010	-0.013	30.831	0.171	0.171	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.050	0.021	33.240	-0.085	-0.085	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.096	-0.048	35.022	0.233	0.233	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.888	0.943	35.820	8.207	8.207	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.036	-0.023	36.050	0.240	0.240	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.063	0.053	31.127	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.023	-0.026	34.200	0.341	0.341	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.005	0.007	33.740	-0.311	-0.311	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.051	-0.021	34.542	0.390	0.390	0.000	0.000	0.000	0.000
127	A	128	TYR	-1	-0.832	-0.937	35.498	-8.131	-8.131	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.008	0.013	37.767	0.206	0.206	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.795	-0.917	35.668	-8.644	-8.644	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.005	-0.002	39.132	0.127	0.127	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.954	-0.985	41.550	-6.887	-6.887	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.115	-0.052	42.642	0.054	0.054	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.869	-0.932	43.768	-6.742	-6.742	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.080	-0.035	44.219	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	136	TRP	0	0.033	0.004	35.143	-0.216	-0.216	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.022	0.017	40.552	0.107	0.107	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.034	0.001	38.748	-0.211	-0.211	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.875	0.975	39.051	8.330	8.330	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.037	-0.033	38.201	-0.275	-0.275	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.011	0.019	33.783	0.273	0.273	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.949	0.956	36.499	7.416	7.416	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.911	0.964	38.897	7.258	7.258	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.048	0.019	36.568	0.145	0.145	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.028	0.041	33.376	-0.084	-0.084	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.863	0.919	34.967	9.089	9.089	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.026	-0.022	33.640	0.294	0.294	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.047	-0.031	30.707	0.107	0.107	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.017	0.023	28.342	-0.146	-0.146	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.103	-0.037	25.604	0.104	0.104	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.018	0.021	22.904	-0.423	-0.423	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.062	-0.036	24.523	0.567	0.567	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.822	-0.924	20.244	-15.945	-15.945	0.000	0.000	0.000	0.000
153	A	154	TRP	0	-0.042	-0.022	23.803	0.648	0.648	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.005	0.019	23.690	-0.718	-0.718	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.022	-0.009	22.597	0.301	0.301	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.017	-0.017	25.262	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.036	-0.029	28.266	0.071	0.071	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.011	0.028	29.979	0.357	0.357	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.031	-0.019	29.338	0.213	0.213	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.024	-0.010	27.673	-0.364	-0.364	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.058	0.033	25.124	0.326	0.326	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.008	-0.028	26.940	-0.157	-0.157	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.049	0.038	25.723	0.254	0.254	0.000	0.000	0.000	0.000
164	A	165	CYS	0	-0.027	-0.001	26.757	0.164	0.164	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.018	-0.009	28.938	-0.196	-0.196	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.852	-0.910	30.529	-9.474	-9.474	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.860	0.926	29.497	10.760	10.760	0.000	0.000	0.000	0.000
168	A	169	LYS	0	0.031	0.031	30.198	0.014	0.014	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.028	0.015	26.358	-0.193	-0.193	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.023	-0.018	28.228	0.245	0.245	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.014	0.010	27.737	-0.373	-0.373	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.022	-0.020	30.461	0.461	0.461	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.023	-0.017	32.351	-0.331	-0.331	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.019	-0.031	32.800	0.249	0.249	0.000	0.000	0.000	0.000
175	A	176	TYR	0	0.050	0.038	34.806	0.118	0.118	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.086	-0.049	36.703	0.228	0.228	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.743	0.842	39.699	7.221	7.221	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.804	-0.859	41.295	-7.344	-7.344	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.041	0.033	35.582	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.819	-0.910	33.000	-9.472	-9.472	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.052	-0.023	36.051	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.759	0.854	37.600	8.289	8.289	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.011	0.031	33.420	-0.078	-0.078	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.833	-0.915	31.529	-9.896	-9.896	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.065	-0.041	34.655	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.008	-0.007	31.159	-0.304	-0.304	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.014	-0.008	28.696	0.255	0.255	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.002	0.015	26.007	0.226	0.226	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.058	0.009	32.646	0.299	0.299	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.005	-0.001	35.822	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.954	0.975	38.558	7.095	7.095	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.069	0.035	34.303	0.105	0.105	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.027	-0.003	38.880	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	PHE	0	0.053	0.038	37.081	-0.107	-0.107	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.021	-0.020	38.021	0.100	0.100	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.055	-0.013	37.779	0.144	0.144	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.022	-0.002	34.906	-0.211	-0.211	0.000	0.000	0.000	0.000
198	A	199	CYS	-1	-0.809	-0.889	32.358	-9.329	-9.329	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.034	-0.023	30.368	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.979	-0.987	32.435	-8.899	-8.899	0.000	0.000	0.000	0.000
201	A	202	TYR	-1	-0.779	-0.898	24.407	-12.722	-12.722	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.029	0.024	28.936	-0.352	-0.352	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.049	0.016	27.464	0.378	0.378	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.050	0.042	26.174	-0.289	-0.289	0.000	0.000	0.000	0.000
205	A	206	GLY	0	-0.010	-0.039	26.544	0.538	0.538	0.000	0.000	0.000	0.000
206	A	207	TRP	0	-0.104	-0.052	26.169	-0.523	-0.523	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.053	0.054	23.949	-0.451	-0.451	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.015	0.001	21.029	0.272	0.272	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.018	0.012	18.886	-0.206	-0.206	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.007	0.011	20.811	0.195	0.195	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.058	0.027	19.189	-0.329	-0.329	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.021	-0.006	20.131	0.014	0.014	0.000	0.000	0.000	0.000
213	A	214	SER	0	0.021	0.018	18.341	-0.724	-0.724	0.000	0.000	0.000	0.000
214	A	215	PRO	0	-0.015	-0.007	16.406	0.708	0.708	0.000	0.000	0.000	0.000
215	A	216	SER	0	0.009	-0.002	19.261	0.335	0.335	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.008	0.003	22.059	0.717	0.717	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.041	-0.034	23.997	-0.242	-0.242	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.061	0.039	21.620	0.350	0.350	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.059	-0.023	22.234	-0.277	-0.277	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.071	0.043	18.556	0.190	0.190	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.072	-0.048	20.505	0.120	0.120	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.047	0.029	18.157	-0.400	-0.400	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.000	0.002	20.294	0.641	0.641	0.000	0.000	0.000	0.000
224	A	225	HIS	1	0.815	0.883	21.816	12.337	12.337	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.894	-0.931	23.846	-12.058	-12.058	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.075	-0.026	20.496	0.014	0.014	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.001	-0.017	20.129	-0.592	-0.592	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.042	-0.028	16.305	-0.282	-0.282	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.048	-0.050	19.440	0.068	0.068	0.000	0.000	0.000	0.000
230	A	231	ILE	0	0.006	-0.001	17.495	-0.729	-0.729	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.006	0.022	21.939	0.494	0.494	0.000	0.000	0.000	0.000
232	A	233	TYR	-1	-0.845	-0.939	20.648	-14.920	-14.920	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.010	-0.020	26.387	0.491	0.491	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.058	-0.027	29.835	-0.104	-0.104	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.018	-0.015	32.874	0.026	0.026	0.000	0.000	0.000	0.000
236	A	237	PRO	0	0.032	0.013	35.404	0.010	0.010	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-1.006	-0.996	37.213	-7.346	-7.346	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.020	0.016	36.506	0.049	0.049	0.000	0.000	0.000	0.000
239	A	240	PRO	0	-0.022	-0.025	35.826	-0.152	-0.152	0.000	0.000	0.000	0.000
240	A	241	PRO	0	0.013	0.003	30.170	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.795	0.897	27.689	11.250	11.250	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.009	0.004	26.739	0.125	0.125	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.030	-0.010	26.387	-0.144	-0.144	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.030	-0.001	22.437	0.302	0.302	0.000	0.000	0.000	0.000
245	A	246	THR	-1	-0.805	-0.911	22.887	-13.038	-13.038	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.026	0.001	18.390	-0.031	-0.031	0.000	0.000	0.000	0.000
247	A	248	LYS	0	-0.030	-0.037	20.597	-0.402	-0.402	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.026	-0.001	15.244	-0.343	-0.343	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.035	-0.015	18.898	0.435	0.435	0.000	0.000	0.000	0.000
250	A	251	GLN	0	0.002	-0.007	13.165	-0.461	-0.461	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.010	0.004	18.473	0.625	0.625	0.000	0.000	0.000	0.000
252	A	253	PRO	0	-0.009	0.009	17.651	-0.904	-0.904	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.037	0.014	13.860	-0.350	-0.350	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.792	0.876	16.464	16.445	16.445	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.002	0.003	14.924	0.435	0.435	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.006	0.005	13.575	-1.330	-1.330	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.002	0.004	10.071	0.883	0.883	0.000	0.000	0.000	0.000
258	A	259	TRP	0	0.024	0.006	12.255	-2.085	-2.085	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.030	-0.015	9.067	-0.131	-0.131	0.000	0.000	0.000	0.000
260	A	261	ASN	0	0.079	0.030	11.003	-0.080	-0.080	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.901	-0.965	13.855	-17.839	-17.839	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.062	-0.022	15.032	0.753	0.753	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.004	-0.004	10.371	-0.231	-0.231	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.020	0.017	11.717	-0.203	-0.203	0.000	0.000	0.000	0.000
265	A	266	VAL	0	0.015	0.019	7.047	-1.172	-1.172	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.014	0.000	9.820	2.835	2.835	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.056	0.035	10.485	-1.822	-1.822	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.018	-0.017	12.399	1.687	1.687	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.033	-0.032	15.640	-0.178	-0.178	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.013	0.030	12.180	0.466	0.466	0.000	0.000	0.000	0.000
271	A	272	TYR	0	-0.027	-0.005	12.441	0.334	0.334	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.018	-0.054	8.567	-2.240	-2.240	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.059	-0.033	6.429	2.631	2.631	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.018	0.003	7.044	-3.754	-3.754	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.018	-0.013	5.709	-1.163	-1.163	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.003	0.010	8.499	1.596	1.596	0.000	0.000	0.000	0.000
277	A	278	GLN	0	0.013	-0.009	11.480	-1.023	-1.023	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.015	-0.016	13.310	0.885	0.885	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.008	0.019	16.942	0.024	0.024	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.723	-0.844	20.159	-11.598	-11.598	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.100	-0.055	23.156	0.578	0.578	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.020	0.024	21.387	0.290	0.290	0.000	0.000	0.000	0.000
283	A	284	TRP	0	-0.017	-0.019	16.049	-0.557	-0.557	0.000	0.000	0.000	0.000
284	A	285	ALA	0	-0.016	-0.005	15.337	0.745	0.745	0.000	0.000	0.000	0.000
285	A	286	HIS	0	0.000	0.002	10.530	-0.249	-0.249	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.049	-0.031	8.611	0.931	0.931	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.784	-0.840	7.196	-29.199	-29.199	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.027	-0.014	5.861	-5.619	-5.619	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.034	0.030	8.351	2.335	2.335	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.083	-0.057	8.809	2.153	2.153	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.049	0.023	8.883	-1.504	-1.504	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.862	0.930	11.139	17.132	17.132	0.000	0.000	0.000	0.000
296	A	297	THR	0	0.023	0.017	13.944	1.078	1.078	0.000	0.000	0.000	0.000
297	A	298	SER	0	0.037	0.032	13.897	-0.158	-0.158	0.000	0.000	0.000	0.000
298	A	299	PHE	0	-0.041	-0.032	15.686	1.027	1.027	0.000	0.000	0.000	0.000
299	A	300	THR	0	0.006	0.013	15.862	0.243	0.243	0.000	0.000	0.000	0.000
300	A	301	HIS	0	0.007	0.007	19.058	0.590	0.590	0.000	0.000	0.000	0.000
301	A	302	THR	0	0.007	0.003	21.923	0.387	0.387	0.000	0.000	0.000	0.000
302	A	303	GLY	0	0.045	0.016	21.778	0.297	0.297	0.000	0.000	0.000	0.000
303	A	304	ASN	0	-0.071	-0.028	19.829	-0.078	-0.078	0.000	0.000	0.000	0.000
304	A	305	THR	0	-0.021	-0.027	19.207	0.088	0.088	0.000	0.000	0.000	0.000
305	A	306	GLY	0	-0.004	0.000	16.111	-0.232	-0.232	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.894	-0.940	13.057	-18.424	-18.424	0.000	0.000	0.000	0.000
307	A	308	GLY	0	-0.034	-0.025	11.514	-1.975	-1.975	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.789	0.865	12.875	15.367	15.367	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.988	-0.990	14.212	-21.197	-21.197	0.000	0.000	0.000	0.000
310	A	311	GLU	-2	-1.796	-1.857	15.932	-31.864	-31.864	0.000	0.000	0.000	0.000
311	A	337	SER	0	-0.019	-0.025	22.379	-0.228	-0.228	0.000	0.000	0.000	0.000
312	A	338	SER	0	-0.024	-0.001	18.595	0.444	0.444	0.000	0.000	0.000	0.000
313	A	339	LEU	0	0.032	0.008	17.155	-0.157	-0.157	0.000	0.000	0.000	0.000
314	A	340	PRO	0	0.033	0.035	14.313	-0.410	-0.410	0.000	0.000	0.000	0.000
315	A	341	THR	0	-0.016	-0.019	9.759	-1.517	-1.517	0.000	0.000	0.000	0.000
316	A	342	VAL	0	0.051	0.036	7.799	1.349	1.349	0.000	0.000	0.000	0.000
317	A	343	HIS	0	-0.016	0.022	10.955	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	344	GLN	0	0.021	-0.016	13.714	0.072	0.072	0.000	0.000	0.000	0.000
319	A	345	ASN	0	-0.023	0.000	16.756	1.219	1.219	0.000	0.000	0.000	0.000
320	A	346	MET	0	-0.007	0.004	16.633	-1.077	-1.077	0.000	0.000	0.000	0.000
321	A	347	ILE	0	0.046	0.052	11.694	0.481	0.481	0.000	0.000	0.000	0.000
322	A	348	ALA	0	-0.081	-0.019	15.417	1.223	1.223	0.000	0.000	0.000	0.000
323	A	349	THR	0	0.014	-0.024	16.148	0.324	0.324	0.000	0.000	0.000	0.000
324	A	350	LEU	0	0.007	0.008	10.185	-1.243	-1.243	0.000	0.000	0.000	0.000
325	A	351	ARG	1	0.837	0.914	12.948	17.865	17.865	0.000	0.000	0.000	0.000
326	A	352	PRO	0	0.027	0.011	12.041	-1.997	-1.997	0.000	0.000	0.000	0.000
327	A	353	TYR	0	-0.015	0.005	10.649	1.579	1.579	0.000	0.000	0.000	0.000
328	A	354	ALA	0	0.018	-0.003	10.711	2.275	2.275	0.000	0.000	0.000	0.000
329	A	355	GLY	0	0.050	0.026	11.137	-2.408	-2.408	0.000	0.000	0.000	0.000
330	A	356	THR	0	-0.041	-0.008	13.155	1.249	1.249	0.000	0.000	0.000	0.000
331	A	357	PRO	0	0.030	-0.006	16.112	-0.142	-0.142	0.000	0.000	0.000	0.000
332	A	358	GLY	0	0.029	0.028	17.417	-0.176	-0.176	0.000	0.000	0.000	0.000
333	A	359	ASN	0	-0.045	-0.017	12.753	-1.505	-1.505	0.000	0.000	0.000	0.000
334	A	360	ILE	0	-0.017	-0.005	9.097	0.493	0.493	0.000	0.000	0.000	0.000
335	A	361	THR	0	-0.026	-0.025	7.996	-1.934	-1.934	0.000	0.000	0.000	0.000
336	A	362	ALA	0	0.014	0.006	6.432	-6.584	-6.584	0.000	0.000	0.000	0.000
337	A	363	PHE	0	0.004	0.011	5.013	5.720	5.720	0.000	0.000	0.000	0.000
338	A	364	THR	0	-0.018	-0.005	8.429	-1.573	-1.573	0.000	0.000	0.000	0.000
339	A	365	SER	0	-0.006	-0.010	10.545	-0.120	-0.120	0.000	0.000	0.000	0.000
340	A	366	SER	0	0.008	0.015	12.170	0.751	0.751	0.000	0.000	0.000	0.000
341	A	367	GLY	0	0.048	0.019	15.678	-0.351	-0.351	0.000	0.000	0.000	0.000
342	A	368	THR	0	-0.026	-0.039	16.639	1.260	1.260	0.000	0.000	0.000	0.000
343	A	369	ASP	-1	-0.818	-0.935	16.692	-17.952	-17.952	0.000	0.000	0.000	0.000
344	A	370	GLY	0	0.013	0.023	19.583	0.195	0.195	0.000	0.000	0.000	0.000
345	A	371	ARG	1	0.801	0.903	14.316	19.491	19.491	0.000	0.000	0.000	0.000
346	A	372	VAL	0	-0.001	0.011	14.661	-0.194	-0.194	0.000	0.000	0.000	0.000
347	A	373	VAL	0	-0.005	-0.001	8.422	0.366	0.366	0.000	0.000	0.000	0.000
348	A	374	LEU	0	0.003	0.007	8.400	0.526	0.526	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)