FMO DATABASE

FMODB ID: MV3VZ

Calculation Name: 2WZP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WZP

Chain ID: A

ChEMBL ID:

UniProt ID: D3WAD3

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2746704.488531
FMO2-HF: Nuclear repulsion	2645718.486694
FMO2-HF: Total energy	-100986.001837
FMO2-MP2: Total energy	-101282.088126

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-3.208	-0.538	-0.018	-1.224	-1.428	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.000

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	LYS	1	0.938	0.972	3.808	-3.019	-0.349	-0.018	-1.224	-1.428	0.005
4	A	5	ASN	0	-0.018	0.004	5.839	-0.719	-0.719	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.048	-0.001	8.660	0.176	0.176	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.011	0.025	12.468	0.009	0.009	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.001	-0.015	12.298	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.029	0.016	15.184	0.045	0.045	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.021	0.020	15.316	0.036	0.036	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.040	-0.022	15.443	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.028	-0.030	17.102	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.042	-0.027	18.810	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.026	-0.023	15.795	0.013	0.013	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.829	-0.891	12.020	0.359	0.359	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.062	-0.041	8.833	0.139	0.139	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.004	0.016	11.446	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.020	0.004	12.789	0.071	0.071	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.031	0.028	13.661	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.033	-0.004	15.188	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.011	-0.005	12.058	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.044	-0.020	10.401	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.758	-0.860	13.984	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.015	0.007	17.505	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.877	0.917	11.084	0.095	0.095	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.008	0.020	16.366	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.035	-0.056	17.612	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.058	-0.018	19.468	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.039	-0.020	15.231	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.030	0.001	20.264	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.014	0.002	22.797	0.008	0.008	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.062	0.051	23.712	0.007	0.007	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.080	-0.017	23.697	0.017	0.017	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.833	-0.936	22.500	-0.168	-0.168	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.051	-0.056	17.225	0.025	0.025	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.880	0.940	23.897	0.127	0.127	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.008	0.020	27.101	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.013	0.001	27.818	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.773	0.876	27.817	0.100	0.100	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.766	0.824	30.714	0.040	0.040	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.869	0.938	33.913	0.026	0.026	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.726	-0.809	36.649	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.045	-0.035	34.826	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.018	-0.017	40.704	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.012	-0.012	43.006	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.002	0.016	42.111	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.023	-0.002	44.795	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.030	0.013	47.473	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.009	-0.008	49.529	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.035	0.018	50.968	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.034	-0.003	49.814	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.027	-0.024	46.807	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.021	0.024	42.662	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.001	0.003	43.828	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.030	-0.052	39.615	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.026	0.010	41.450	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.051	0.012	38.432	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.024	-0.020	35.957	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.016	0.027	32.450	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.029	-0.027	29.981	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.001	0.009	25.394	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.027	0.007	26.348	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.066	0.022	22.367	0.010	0.010	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.007	-0.001	21.013	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.839	0.909	18.257	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.030	-0.044	23.782	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.007	-0.002	26.920	0.011	0.011	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.833	-0.892	29.875	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.045	-0.013	33.642	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.011	-0.002	36.589	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.037	-0.028	39.348	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.887	-0.925	37.558	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.042	-0.035	40.718	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.001	0.012	39.519	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.021	0.013	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.041	-0.032	43.876	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.926	0.961	46.204	0.020	0.020	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.061	0.029	47.922	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.922	-0.978	51.188	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.070	-0.034	47.266	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.011	0.015	43.878	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.050	-0.017	43.164	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.011	-0.002	38.174	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.013	0.004	37.364	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	HIS	0	-0.007	-0.004	32.803	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.042	0.031	30.635	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.057	-0.056	29.426	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.007	-0.002	24.090	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.790	-0.883	25.028	0.031	0.031	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.014	-0.023	19.288	0.009	0.009	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.063	-0.046	22.457	0.018	0.018	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.035	-0.002	24.238	0.011	0.011	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.017	-0.038	24.899	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.017	0.003	26.226	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.031	-0.019	29.529	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.029	0.031	25.608	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.023	-0.006	27.583	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.038	0.024	29.801	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.020	0.011	32.766	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.025	-0.026	35.512	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.026	0.030	37.366	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.804	-0.851	35.760	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.038	0.002	40.052	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.024	-0.004	38.984	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.037	0.033	34.463	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.029	-0.038	33.926	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.018	-0.008	30.093	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.023	-0.030	26.752	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.019	-0.006	25.182	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.015	0.002	21.709	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.727	-0.842	16.421	-0.214	-0.214	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.026	0.006	17.964	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.046	-0.020	15.488	0.076	0.076	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.072	-0.060	12.216	0.046	0.046	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.015	0.023	13.295	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.008	0.011	16.023	0.025	0.025	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.013	-0.007	19.208	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.013	0.012	22.696	0.007	0.007	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.020	0.016	23.353	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.814	0.889	25.482	0.038	0.038	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.012	-0.008	28.244	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.053	0.001	30.262	0.007	0.007	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.037	-0.009	33.359	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.734	-0.834	35.095	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.031	0.000	38.924	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.008	0.002	41.803	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.004	0.004	44.852	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.022	-0.022	48.080	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.028	0.031	50.789	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.067	0.028	53.495	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.056	-0.042	55.637	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.024	0.005	52.704	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.004	0.010	48.219	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.031	-0.014	51.020	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.013	-0.011	49.213	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.002	-0.008	43.675	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.938	0.980	42.082	0.049	0.049	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.042	0.032	38.824	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.053	-0.019	34.255	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.023	-0.020	34.923	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.006	0.006	32.370	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.016	0.002	29.681	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.024	0.022	28.662	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.061	-0.034	25.264	0.008	0.008	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.010	-0.014	25.547	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.916	-0.957	24.261	-0.251	-0.251	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.017	0.001	26.401	0.020	0.020	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.023	-0.016	28.500	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.022	-0.004	31.266	0.007	0.007	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.020	-0.023	33.428	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.032	0.003	36.397	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.875	-0.943	39.854	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.025	-0.024	38.583	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.016	-0.004	41.328	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.013	-0.011	40.811	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.003	0.001	43.222	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.016	0.021	43.471	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.045	-0.043	42.615	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.010	0.009	39.114	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.940	-0.956	38.489	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.021	-0.010	38.177	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.034	0.007	36.244	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.001	-0.016	38.998	0.005	0.005	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.017	0.018	39.894	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.019	-0.019	43.034	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.020	0.021	45.862	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.008	0.000	48.434	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.003	-0.002	51.510	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.799	-0.884	53.723	-0.047	-0.047	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.029	0.005	56.834	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.064	0.041	58.059	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.034	-0.027	61.267	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.060	0.032	63.438	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.051	-0.012	60.227	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.027	-0.030	56.899	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.014	-0.005	54.789	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.017	0.020	50.471	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.012	-0.005	49.751	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.011	-0.004	47.331	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.801	0.910	41.569	0.096	0.096	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.995	0.991	43.321	0.071	0.071	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.031	0.012	39.571	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.003	-0.002	38.592	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.793	-0.892	41.469	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.022	0.032	44.470	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.003	-0.004	47.202	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.015	-0.002	49.424	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.008	-0.012	52.159	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.906	0.949	53.891	0.054	0.054	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.006	0.002	56.883	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.009	-0.021	56.621	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.066	0.044	61.050	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.014	-0.026	63.328	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.002	0.025	64.867	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.021	0.008	67.401	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.054	-0.031	68.816	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.022	0.024	65.683	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	GLN	0	0.005	0.006	69.029	0.002	0.002	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.936	0.961	68.429	0.031	0.031	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.034	0.009	66.277	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	TRP	0	-0.061	-0.017	65.560	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.017	-0.018	58.636	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.028	-0.008	60.037	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.031	-0.025	60.591	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.013	0.013	58.766	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.054	-0.028	52.213	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	TRP	0	-0.028	-0.014	52.452	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.028	0.009	49.175	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.819	-0.900	45.406	-0.077	-0.077	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.966	0.958	42.078	0.087	0.087	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.001	-0.005	41.174	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	PHE	0	0.050	0.023	43.191	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.814	0.933	46.486	0.075	0.075	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.008	0.022	46.976	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.023	0.013	47.059	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.015	-0.012	48.797	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.019	0.006	52.616	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.041	-0.019	52.950	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.018	-0.019	56.209	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.071	-0.034	55.276	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.027	-0.001	59.798	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.015	0.012	62.284	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	HIS	0	-0.049	-0.044	64.228	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.024	-0.014	67.021	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.010	-0.005	68.182	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.006	-0.009	70.041	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.921	0.974	72.903	0.030	0.030	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.828	-0.900	73.571	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.059	-0.026	72.783	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.002	-0.014	68.385	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.047	-0.018	62.974	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	HIS	0	0.013	0.011	62.587	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.019	0.000	58.129	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.752	-0.861	59.115	-0.046	-0.046	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.010	-0.005	52.638	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.003	-0.024	54.969	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	PRO	0	0.048	0.024	50.454	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	ASN	0	0.011	0.025	49.856	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.008	-0.012	51.163	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.028	-0.006	51.917	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.034	0.002	55.386	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	THR	0	0.004	0.018	58.137	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	TRP	0	0.012	-0.008	61.569	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	TRP	0	-0.030	-0.014	62.959	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.044	0.030	66.502	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.028	-0.015	68.966	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.009	-0.011	71.418	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.011	0.013	69.355	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.827	-0.910	73.047	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.997	0.979	73.629	0.025	0.025	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.075	-0.040	73.984	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.024	-0.010	69.626	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	ILE	0	-0.011	0.001	70.370	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.006	0.000	67.615	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	THR	0	0.001	0.011	63.644	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.822	0.898	62.827	0.038	0.038	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.054	0.031	61.892	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ASN	0	0.000	-0.009	57.415	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.058	0.041	57.203	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	SER	0	-0.022	-0.022	53.246	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.008	-0.021	49.513	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.028	0.019	47.937	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.048	-0.018	44.296	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.817	0.892	40.115	0.096	0.096	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.013	0.021	45.578	0.003	0.003	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.011	-0.010	45.809	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	TRP	0	0.019	0.010	41.870	-0.002	-0.002	0.000	0.000	0.000	0.000

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