FMO DATABASE

FMODB ID: 5JMGZ

Calculation Name: 4DK1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DK1

Chain ID: A

ChEMBL ID:

UniProt ID: P52477

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2841253.130032
FMO2-HF: Nuclear repulsion	2737252.513585
FMO2-HF: Total energy	-104000.616448
FMO2-MP2: Total energy	-104308.904681

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:34:THR)

Summations of interaction energy for fragment #1(A:34:THR)

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.
2.36	4.067	-0.019	-0.876	-0.811	0.001

Interaction energy analysis for fragmet #1(A:34:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.100 / q_NPA : -0.078

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	36	GLU	-1	-0.817	-0.927	3.857	2.262	3.969	-0.019	-0.876	-0.811	0.001
4	A	37	VAL	0	-0.076	-0.027	7.200	-0.425	-0.425	0.000	0.000	0.000	0.000
5	A	38	LYS	1	0.765	0.884	10.682	0.490	0.490	0.000	0.000	0.000	0.000
6	A	39	ARG	1	0.952	0.959	11.792	0.921	0.921	0.000	0.000	0.000	0.000
7	A	40	GLY	0	0.030	0.030	14.510	0.120	0.120	0.000	0.000	0.000	0.000
8	A	41	ASN	0	-0.016	-0.026	13.568	0.086	0.086	0.000	0.000	0.000	0.000
9	A	42	ILE	0	0.014	0.028	14.875	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	43	GLU	-1	-0.804	-0.902	16.159	-0.451	-0.451	0.000	0.000	0.000	0.000
11	A	44	LYS	1	0.808	0.906	17.574	0.398	0.398	0.000	0.000	0.000	0.000
12	A	45	ASN	0	-0.002	-0.017	18.353	0.042	0.042	0.000	0.000	0.000	0.000
13	A	46	VAL	0	0.005	0.007	21.003	0.004	0.004	0.000	0.000	0.000	0.000
14	A	47	VAL	0	0.000	-0.009	20.841	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	48	ALA	0	-0.009	0.008	23.930	0.010	0.010	0.000	0.000	0.000	0.000
16	A	49	THR	0	0.031	0.000	27.315	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	50	GLY	0	0.065	0.015	29.555	0.000	0.000	0.000	0.000	0.000	0.000
18	A	51	SER	0	-0.066	-0.006	32.633	0.004	0.004	0.000	0.000	0.000	0.000
19	A	52	ILE	0	-0.052	-0.021	35.479	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	53	GLU	-1	-0.806	-0.885	37.247	-0.091	-0.091	0.000	0.000	0.000	0.000
21	A	54	SER	0	-0.015	-0.039	40.756	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	55	ILE	0	0.014	0.009	42.338	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	56	ASN	0	-0.051	-0.036	44.273	0.004	0.004	0.000	0.000	0.000	0.000
24	A	57	THR	0	0.036	0.012	46.674	0.000	0.000	0.000	0.000	0.000	0.000
25	A	58	VAL	0	0.011	0.011	49.605	0.000	0.000	0.000	0.000	0.000	0.000
26	A	59	ASP	-1	-0.799	-0.852	53.238	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	60	VAL	0	0.007	-0.004	55.493	0.000	0.000	0.000	0.000	0.000	0.000
28	A	61	GLY	0	0.034	0.005	59.028	0.001	0.001	0.000	0.000	0.000	0.000
29	A	62	ALA	0	-0.016	0.008	62.450	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	63	GLN	0	0.044	0.005	65.699	0.001	0.001	0.000	0.000	0.000	0.000
31	A	64	VAL	0	-0.004	0.012	67.815	0.001	0.001	0.000	0.000	0.000	0.000
32	A	65	SER	0	-0.010	-0.014	69.319	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	66	GLY	0	0.015	0.009	71.341	0.001	0.001	0.000	0.000	0.000	0.000
34	A	67	LYS	1	0.823	0.892	70.798	0.026	0.026	0.000	0.000	0.000	0.000
35	A	68	ILE	0	-0.018	0.007	65.644	0.000	0.000	0.000	0.000	0.000	0.000
36	A	69	THR	0	-0.057	-0.037	69.808	0.002	0.002	0.000	0.000	0.000	0.000
37	A	70	LYS	1	0.805	0.879	67.816	0.032	0.032	0.000	0.000	0.000	0.000
38	A	71	LEU	0	0.016	0.028	61.709	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	72	TYR	0	-0.028	-0.028	64.095	0.002	0.002	0.000	0.000	0.000	0.000
40	A	73	VAL	0	-0.005	0.003	58.726	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	74	LYS	1	0.964	0.978	57.411	0.039	0.039	0.000	0.000	0.000	0.000
42	A	75	LEU	0	-0.026	-0.037	53.013	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	76	GLY	0	0.100	0.065	51.486	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	77	GLN	0	-0.055	-0.014	52.393	0.000	0.000	0.000	0.000	0.000	0.000
45	A	78	GLN	0	0.044	0.027	50.366	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	79	VAL	0	-0.027	-0.012	54.315	0.003	0.003	0.000	0.000	0.000	0.000
47	A	80	LYS	1	0.889	0.923	55.759	0.043	0.043	0.000	0.000	0.000	0.000
48	A	81	LYN	0	0.060	0.027	57.380	0.002	0.002	0.000	0.000	0.000	0.000
49	A	82	GLY	0	0.007	0.006	59.813	0.002	0.002	0.000	0.000	0.000	0.000
50	A	83	ASP	-1	-0.842	-0.892	60.588	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	84	LEU	0	-0.009	0.005	62.709	0.000	0.000	0.000	0.000	0.000	0.000
52	A	85	LEU	0	0.027	0.004	59.508	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	86	ALA	0	-0.043	-0.042	63.609	0.000	0.000	0.000	0.000	0.000	0.000
54	A	87	GLU	-1	-0.805	-0.863	66.230	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.050	0.030	67.549	0.001	0.001	0.000	0.000	0.000	0.000
56	A	89	ASP	-1	-0.888	-0.918	71.072	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	90	PRO	0	0.036	0.009	74.727	0.000	0.000	0.000	0.000	0.000	0.000
58	A	91	ALA	0	0.043	0.035	76.605	0.000	0.000	0.000	0.000	0.000	0.000
59	A	92	THR	0	0.019	-0.003	78.754	0.000	0.000	0.000	0.000	0.000	0.000
60	A	93	TYR	0	0.033	0.009	74.856	0.000	0.000	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.905	-0.957	79.502	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	95	ALA	0	-0.023	-0.006	81.623	0.000	0.000	0.000	0.000	0.000	0.000
63	A	96	ASP	-1	-0.886	-0.941	81.416	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	97	TYR	0	-0.017	-0.015	81.275	0.000	0.000	0.000	0.000	0.000	0.000
65	A	98	GLN	0	-0.041	-0.020	83.331	0.000	0.000	0.000	0.000	0.000	0.000
66	A	99	SER	0	-0.017	-0.003	86.781	0.001	0.001	0.000	0.000	0.000	0.000
67	A	100	ALA	0	0.020	0.004	84.732	0.000	0.000	0.000	0.000	0.000	0.000
68	A	101	GLN	0	-0.034	-0.027	85.126	0.001	0.001	0.000	0.000	0.000	0.000
69	A	102	ALA	0	0.000	0.011	87.628	0.000	0.000	0.000	0.000	0.000	0.000
70	A	103	ASN	0	-0.014	0.003	89.678	0.000	0.000	0.000	0.000	0.000	0.000
71	A	104	LEU	0	0.021	-0.001	86.193	0.000	0.000	0.000	0.000	0.000	0.000
72	A	105	ALA	0	0.005	0.006	90.057	0.000	0.000	0.000	0.000	0.000	0.000
73	A	106	SER	0	-0.031	-0.001	92.516	0.000	0.000	0.000	0.000	0.000	0.000
74	A	107	THR	0	0.042	-0.006	91.500	0.000	0.000	0.000	0.000	0.000	0.000
75	A	108	GLN	0	-0.018	-0.015	88.905	0.000	0.000	0.000	0.000	0.000	0.000
76	A	109	GLU	-1	-0.848	-0.895	93.263	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	110	GLN	0	0.042	0.028	96.742	0.000	0.000	0.000	0.000	0.000	0.000
78	A	111	ALA	0	-0.001	-0.009	94.387	0.000	0.000	0.000	0.000	0.000	0.000
79	A	112	GLN	0	-0.017	-0.014	93.969	0.000	0.000	0.000	0.000	0.000	0.000
80	A	113	ARG	1	0.819	0.881	97.101	0.020	0.020	0.000	0.000	0.000	0.000
81	A	114	TYR	0	-0.023	-0.039	99.237	0.000	0.000	0.000	0.000	0.000	0.000
82	A	115	LYS	1	0.894	0.969	94.205	0.023	0.023	0.000	0.000	0.000	0.000
83	A	116	LEU	0	-0.014	0.008	99.117	0.000	0.000	0.000	0.000	0.000	0.000
84	A	117	LEU	0	0.029	0.018	102.244	0.000	0.000	0.000	0.000	0.000	0.000
85	A	118	VAL	0	-0.035	-0.010	101.131	0.000	0.000	0.000	0.000	0.000	0.000
86	A	119	ALA	0	-0.047	-0.024	101.811	0.000	0.000	0.000	0.000	0.000	0.000
87	A	120	ASP	-1	-0.887	-0.934	103.652	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	121	GLN	0	-0.115	-0.068	106.045	0.000	0.000	0.000	0.000	0.000	0.000
89	A	122	ALA	0	-0.002	0.010	107.324	0.000	0.000	0.000	0.000	0.000	0.000
90	A	123	VAL	0	-0.019	-0.022	104.633	0.000	0.000	0.000	0.000	0.000	0.000
91	A	124	SER	0	0.000	-0.028	104.508	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	125	LYS	1	0.997	0.990	97.740	0.022	0.022	0.000	0.000	0.000	0.000
93	A	126	GLN	0	0.016	0.015	99.618	0.000	0.000	0.000	0.000	0.000	0.000
94	A	127	GLN	0	0.092	0.059	99.408	0.000	0.000	0.000	0.000	0.000	0.000
95	A	128	TYR	0	0.026	0.022	95.130	0.000	0.000	0.000	0.000	0.000	0.000
96	A	129	ALA	0	-0.026	-0.008	95.423	0.000	0.000	0.000	0.000	0.000	0.000
97	A	130	ASP	-1	-0.877	-0.939	94.754	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	131	ALA	0	-0.005	-0.002	95.327	0.000	0.000	0.000	0.000	0.000	0.000
99	A	132	ASN	0	-0.009	-0.014	90.704	0.000	0.000	0.000	0.000	0.000	0.000
100	A	133	ALA	0	-0.015	-0.004	90.837	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	134	ALA	0	0.041	0.020	90.319	0.000	0.000	0.000	0.000	0.000	0.000
102	A	135	TYR	0	-0.001	0.013	89.159	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	136	LEU	0	-0.024	-0.025	85.534	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	137	GLN	0	-0.009	0.001	85.921	0.000	0.000	0.000	0.000	0.000	0.000
105	A	138	SER	0	0.032	0.015	86.146	0.000	0.000	0.000	0.000	0.000	0.000
106	A	139	LYS	1	0.953	0.980	82.624	0.029	0.029	0.000	0.000	0.000	0.000
107	A	140	ALA	0	-0.021	-0.007	81.913	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	141	ALA	0	0.026	0.013	81.443	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	142	VAL	0	0.009	0.003	82.408	0.000	0.000	0.000	0.000	0.000	0.000
110	A	143	GLU	-1	-0.869	-0.927	77.801	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	144	GLN	0	-0.008	0.002	76.192	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	145	ALA	0	0.035	0.017	77.650	0.000	0.000	0.000	0.000	0.000	0.000
113	A	146	ARG	1	0.844	0.903	76.767	0.031	0.031	0.000	0.000	0.000	0.000
114	A	147	ILE	0	-0.041	-0.012	72.680	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	148	ASN	0	0.006	-0.004	73.407	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	149	LEU	0	0.012	0.009	74.101	0.000	0.000	0.000	0.000	0.000	0.000
117	A	150	ARG	1	0.860	0.929	68.349	0.038	0.038	0.000	0.000	0.000	0.000
118	A	151	TYR	0	0.000	0.005	68.669	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	152	THR	0	0.013	0.003	68.851	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	153	LYS	1	0.774	0.862	69.208	0.032	0.032	0.000	0.000	0.000	0.000
121	A	154	ILE	0	-0.039	-0.026	62.990	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	155	THR	0	-0.022	0.000	62.696	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	156	SER	0	-0.011	-0.010	57.533	0.000	0.000	0.000	0.000	0.000	0.000
124	A	157	PRO	0	-0.025	-0.031	57.116	0.000	0.000	0.000	0.000	0.000	0.000
125	A	158	ILE	0	-0.014	0.002	52.895	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	159	ASP	-1	-0.925	-0.948	54.048	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	160	GLY	0	0.064	0.026	51.486	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	161	THR	0	-0.093	-0.058	49.875	0.002	0.002	0.000	0.000	0.000	0.000
129	A	162	VAL	0	-0.011	0.002	51.741	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	163	ILE	0	-0.007	-0.005	48.096	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	164	SER	0	-0.010	-0.013	50.920	0.002	0.002	0.000	0.000	0.000	0.000
132	A	165	THR	0	0.012	-0.001	53.634	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.016	0.004	55.979	0.002	0.002	0.000	0.000	0.000	0.000
134	A	167	VAL	0	-0.009	0.004	58.373	0.002	0.002	0.000	0.000	0.000	0.000
135	A	168	SER	0	0.020	-0.001	62.016	0.000	0.000	0.000	0.000	0.000	0.000
136	A	169	GLU	-1	-0.789	-0.890	64.457	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	170	GLY	0	0.039	0.022	67.864	0.001	0.001	0.000	0.000	0.000	0.000
138	A	171	GLN	0	-0.047	0.005	62.416	0.001	0.001	0.000	0.000	0.000	0.000
139	A	172	THR	0	0.019	0.002	68.077	0.000	0.000	0.000	0.000	0.000	0.000
140	A	173	VAL	0	-0.021	-0.006	65.201	0.000	0.000	0.000	0.000	0.000	0.000
141	A	174	ASN	0	0.025	-0.023	67.504	0.002	0.002	0.000	0.000	0.000	0.000
142	A	175	SER	0	0.034	0.044	66.590	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	176	ASN	0	-0.021	-0.015	67.606	0.000	0.000	0.000	0.000	0.000	0.000
144	A	177	GLN	0	0.002	0.000	66.140	0.000	0.000	0.000	0.000	0.000	0.000
145	A	178	THR	0	-0.037	-0.017	63.373	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	179	THR	0	0.023	0.012	61.543	0.001	0.001	0.000	0.000	0.000	0.000
147	A	180	PRO	0	-0.005	0.013	61.421	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	181	THR	0	-0.060	-0.043	56.191	0.000	0.000	0.000	0.000	0.000	0.000
149	A	182	ILE	0	-0.038	-0.033	59.348	0.002	0.002	0.000	0.000	0.000	0.000
150	A	183	ILE	0	-0.035	-0.023	56.570	0.001	0.001	0.000	0.000	0.000	0.000
151	A	184	LYS	1	0.879	0.927	51.225	0.056	0.056	0.000	0.000	0.000	0.000
152	A	185	VAL	0	0.003	-0.002	52.822	0.001	0.001	0.000	0.000	0.000	0.000
153	A	186	ALA	0	0.018	0.013	47.913	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	187	ASP	-1	-0.712	-0.838	46.533	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	188	LEU	0	-0.014	-0.002	44.609	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	189	SER	0	-0.052	0.004	44.115	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	190	LYS	1	0.830	0.886	41.020	0.107	0.107	0.000	0.000	0.000	0.000
158	A	191	MET	0	-0.039	-0.006	38.780	0.006	0.006	0.000	0.000	0.000	0.000
159	A	192	ARG	1	0.787	0.871	38.586	0.099	0.099	0.000	0.000	0.000	0.000
160	A	193	ILE	0	-0.011	-0.002	31.403	0.004	0.004	0.000	0.000	0.000	0.000
161	A	194	LYS	1	0.787	0.873	36.126	0.093	0.093	0.000	0.000	0.000	0.000
162	A	195	PRO	0	-0.004	0.007	30.919	0.003	0.003	0.000	0.000	0.000	0.000
163	A	196	GLU	-1	-0.901	-0.941	32.391	-0.114	-0.114	0.000	0.000	0.000	0.000
164	A	197	ILE	0	-0.022	-0.005	29.240	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	198	SER	0	0.034	0.001	30.091	0.019	0.019	0.000	0.000	0.000	0.000
166	A	199	GLU	-1	-0.883	-0.942	31.622	-0.125	-0.125	0.000	0.000	0.000	0.000
167	A	200	GLY	0	-0.017	0.007	29.255	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	201	ASP	-1	-0.858	-0.947	26.941	-0.217	-0.217	0.000	0.000	0.000	0.000
169	A	202	ILE	0	0.078	0.047	28.766	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	203	THR	0	-0.005	0.002	30.984	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	204	LYS	1	0.757	0.866	26.711	0.215	0.215	0.000	0.000	0.000	0.000
172	A	205	VAL	0	0.062	0.043	28.181	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.836	0.911	30.118	0.214	0.214	0.000	0.000	0.000	0.000
174	A	207	ALA	0	0.061	0.033	32.035	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	208	GLY	0	-0.003	0.003	33.262	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	209	GLN	0	0.014	0.009	27.852	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	210	ASP	-1	-0.847	-0.913	25.838	-0.258	-0.258	0.000	0.000	0.000	0.000
178	A	211	VAL	0	0.004	0.005	26.063	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	212	THR	0	-0.065	-0.036	23.253	0.011	0.011	0.000	0.000	0.000	0.000
180	A	213	PHE	0	0.039	0.014	25.897	0.001	0.001	0.000	0.000	0.000	0.000
181	A	214	THR	0	-0.046	-0.022	25.710	0.006	0.006	0.000	0.000	0.000	0.000
182	A	215	ILE	0	0.057	0.032	28.173	0.002	0.002	0.000	0.000	0.000	0.000
183	A	216	LEU	0	0.025	0.020	28.541	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	217	SER	0	-0.081	-0.060	30.843	0.011	0.011	0.000	0.000	0.000	0.000
185	A	218	ASP	-1	-0.849	-0.913	30.593	-0.103	-0.103	0.000	0.000	0.000	0.000
186	A	219	ASN	0	0.038	0.032	25.238	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	220	LYS	1	0.820	0.912	25.178	0.085	0.085	0.000	0.000	0.000	0.000
188	A	221	THR	0	0.015	-0.010	26.219	0.002	0.002	0.000	0.000	0.000	0.000
189	A	222	VAL	0	-0.034	-0.010	22.695	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	223	TYR	0	0.024	0.020	26.109	0.001	0.001	0.000	0.000	0.000	0.000
191	A	224	HIS	0	0.003	-0.002	26.961	0.001	0.001	0.000	0.000	0.000	0.000
192	A	225	ALA	0	-0.008	-0.006	28.302	0.020	0.020	0.000	0.000	0.000	0.000
193	A	226	LYS	1	0.807	0.887	29.405	0.222	0.222	0.000	0.000	0.000	0.000
194	A	227	ILE	0	-0.017	-0.001	30.544	0.010	0.010	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.905	-0.932	32.622	-0.133	-0.133	0.000	0.000	0.000	0.000
196	A	229	SER	0	-0.055	-0.060	36.369	0.004	0.004	0.000	0.000	0.000	0.000
197	A	230	VAL	0	-0.038	-0.031	34.554	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	231	ASP	-1	-0.779	-0.865	37.178	-0.100	-0.100	0.000	0.000	0.000	0.000
199	A	232	PRO	0	-0.109	-0.048	39.108	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	233	ALA	0	-0.001	-0.008	40.684	0.006	0.006	0.000	0.000	0.000	0.000
201	A	234	THR	0	0.027	0.014	39.017	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	235	THR	0	0.028	-0.001	37.458	0.006	0.006	0.000	0.000	0.000	0.000
203	A	236	THR	0	-0.042	-0.014	40.478	0.003	0.003	0.000	0.000	0.000	0.000
204	A	237	ILE	0	-0.106	-0.047	43.350	0.005	0.005	0.000	0.000	0.000	0.000
205	A	238	SER	0	-0.005	-0.021	42.021	0.002	0.002	0.000	0.000	0.000	0.000
206	A	239	ASP	-1	-0.859	-0.899	43.226	-0.086	-0.086	0.000	0.000	0.000	0.000
207	A	241	SER	0	-0.009	-0.022	38.686	0.002	0.002	0.000	0.000	0.000	0.000
208	A	242	ALA	0	-0.030	-0.023	35.785	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	243	VAL	0	-0.005	0.012	36.048	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	TYR	0	0.027	0.018	32.091	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	245	TYR	0	-0.008	-0.014	34.895	0.009	0.009	0.000	0.000	0.000	0.000
212	A	246	TYR	0	-0.011	-0.019	34.940	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	247	ALA	0	-0.030	-0.021	32.942	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	248	ASN	0	0.017	0.021	33.996	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	249	ILE	0	0.058	0.033	30.884	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	250	ILE	0	-0.032	-0.010	35.256	0.009	0.009	0.000	0.000	0.000	0.000
217	A	251	VAL	0	0.001	0.000	34.815	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	252	GLU	-1	-0.822	-0.899	37.619	-0.113	-0.113	0.000	0.000	0.000	0.000
219	A	253	ASN	0	-0.036	-0.019	38.277	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	254	PRO	0	0.017	0.010	38.433	0.006	0.006	0.000	0.000	0.000	0.000
221	A	255	GLU	-1	-0.892	-0.948	40.605	-0.077	-0.077	0.000	0.000	0.000	0.000
222	A	256	HIS	1	0.805	0.885	42.908	0.075	0.075	0.000	0.000	0.000	0.000
223	A	257	VAL	0	0.048	0.040	36.744	0.004	0.004	0.000	0.000	0.000	0.000
224	A	258	LEU	0	0.039	0.021	34.552	0.003	0.003	0.000	0.000	0.000	0.000
225	A	259	ARG	1	0.851	0.898	38.451	0.082	0.082	0.000	0.000	0.000	0.000
226	A	260	ILE	0	0.045	-0.003	39.289	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	261	GLY	0	0.030	0.028	40.233	0.001	0.001	0.000	0.000	0.000	0.000
228	A	262	MET	0	-0.097	-0.020	35.154	0.000	0.000	0.000	0.000	0.000	0.000
229	A	263	THR	0	0.042	0.037	32.157	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	264	THR	0	-0.035	-0.042	30.336	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	265	GLU	-1	-0.822	-0.873	25.312	-0.167	-0.167	0.000	0.000	0.000	0.000
232	A	266	ASN	0	-0.017	-0.050	26.605	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	267	ASN	0	0.002	0.021	21.827	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	268	ILE	0	0.053	0.028	23.912	0.005	0.005	0.000	0.000	0.000	0.000
235	A	269	LYS	1	0.856	0.906	20.947	0.443	0.443	0.000	0.000	0.000	0.000
236	A	270	ILE	0	-0.091	-0.048	23.545	0.010	0.010	0.000	0.000	0.000	0.000
237	A	271	ALA	0	-0.048	-0.034	22.145	0.018	0.018	0.000	0.000	0.000	0.000
238	A	272	ASP	-1	-0.827	-0.887	20.918	-0.515	-0.515	0.000	0.000	0.000	0.000
239	A	273	VAL	0	-0.037	-0.011	19.618	0.049	0.049	0.000	0.000	0.000	0.000
240	A	274	GLN	0	-0.021	-0.028	18.936	-0.078	-0.078	0.000	0.000	0.000	0.000
241	A	275	ASN	0	-0.089	-0.040	19.069	0.007	0.007	0.000	0.000	0.000	0.000
242	A	276	VAL	0	0.034	0.020	18.631	0.060	0.060	0.000	0.000	0.000	0.000
243	A	277	LEU	0	-0.035	-0.017	15.596	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	278	PHE	0	-0.014	0.007	8.079	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	279	ILE	0	0.038	0.008	10.126	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	280	PRO	0	0.032	0.005	5.468	0.047	0.047	0.000	0.000	0.000	0.000
247	A	281	ASN	0	0.022	0.023	7.582	0.463	0.463	0.000	0.000	0.000	0.000
248	A	282	LEU	0	-0.016	0.008	9.101	0.153	0.153	0.000	0.000	0.000	0.000
249	A	283	ALA	0	0.025	0.021	11.681	0.134	0.134	0.000	0.000	0.000	0.000
250	A	284	VAL	0	-0.019	-0.014	14.268	0.001	0.001	0.000	0.000	0.000	0.000
251	A	285	GLN	0	-0.017	0.000	16.479	0.049	0.049	0.000	0.000	0.000	0.000
252	A	308	GLU	-1	-0.938	-0.968	19.133	-0.196	-0.196	0.000	0.000	0.000	0.000
253	A	309	ILE	0	-0.130	-0.059	18.971	0.021	0.021	0.000	0.000	0.000	0.000
254	A	310	GLY	0	0.087	0.038	18.889	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	311	VAL	0	-0.042	-0.025	19.631	0.029	0.029	0.000	0.000	0.000	0.000
256	A	312	GLN	0	0.025	-0.028	15.708	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	313	ASN	0	-0.039	0.029	14.560	-0.053	-0.053	0.000	0.000	0.000	0.000
258	A	314	ASP	-1	-0.850	-0.918	13.386	-0.639	-0.639	0.000	0.000	0.000	0.000
259	A	315	PHE	0	0.005	-0.021	11.462	0.167	0.167	0.000	0.000	0.000	0.000
260	A	316	GLN	0	-0.019	-0.022	7.672	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	317	THR	0	0.023	0.012	11.072	0.111	0.111	0.000	0.000	0.000	0.000
262	A	318	GLU	-1	-0.778	-0.871	13.271	-0.584	-0.584	0.000	0.000	0.000	0.000
263	A	319	VAL	0	-0.017	-0.025	14.569	0.074	0.074	0.000	0.000	0.000	0.000
264	A	320	LYS	1	0.796	0.879	17.392	0.409	0.409	0.000	0.000	0.000	0.000
265	A	321	SER	0	-0.002	0.019	20.997	0.015	0.015	0.000	0.000	0.000	0.000
266	A	322	GLY	0	-0.015	-0.007	21.302	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	323	LEU	0	0.028	-0.010	17.235	0.004	0.004	0.000	0.000	0.000	0.000
268	A	324	THR	0	-0.024	-0.009	19.157	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	325	GLU	-1	-0.817	-0.897	14.880	-0.469	-0.469	0.000	0.000	0.000	0.000
270	A	326	GLY	0	-0.029	-0.012	13.426	0.051	0.051	0.000	0.000	0.000	0.000
271	A	327	GLU	-1	-0.832	-0.896	12.550	0.154	0.154	0.000	0.000	0.000	0.000
272	A	328	LYS	1	0.806	0.888	10.234	0.020	0.020	0.000	0.000	0.000	0.000
273	A	329	VAL	0	0.051	0.029	5.156	-0.283	-0.283	0.000	0.000	0.000	0.000
274	A	330	VAL	0	0.015	-0.002	7.927	0.012	0.012	0.000	0.000	0.000	0.000
275	A	331	ILE	0	-0.047	-0.018	6.570	-0.082	-0.082	0.000	0.000	0.000	0.000
276	A	332	SER	0	-0.010	0.009	9.122	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:THR)