FMO DATABASE

FMODB ID: 3Q26L

Calculation Name: 2WS9-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WS9

Chain ID: 1

ChEMBL ID:

UniProt ID: B9VV85

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	OptH
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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2668729.142663
FMO2-HF: Nuclear repulsion	2573241.14068
FMO2-HF: Total energy	-95488.001983
FMO2-MP2: Total energy	-95767.021577

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(1:1:VAL)

Summations of interaction energy for fragment #1(1:1:VAL)

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.
-7.299	-3.611	4.037	-2.883	-4.838	-0.015

Interaction energy analysis for fragmet #1(1:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.029

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	1	3	ASN	0	-0.112	-0.061	3.532	2.118	4.990	0.006	-1.543	-1.334	-0.001
4	1	4	VAL	0	-0.090	-0.093	4.579	-0.276	-0.217	-0.001	-0.013	-0.044	0.000
5	1	5	GLY	0	0.007	-0.010	8.171	0.187	0.187	0.000	0.000	0.000	0.000
6	1	6	GLH	0	-0.061	-0.044	10.468	0.104	0.104	0.000	0.000	0.000	0.000
7	1	7	ASP	-1	-0.844	-0.848	8.298	-1.113	-1.113	0.000	0.000	0.000	0.000
8	1	8	GLY	0	-0.101	-0.057	9.274	0.124	0.124	0.000	0.000	0.000	0.000
9	1	9	GLU	-1	-0.899	-0.942	4.735	-2.504	-2.404	-0.001	-0.002	-0.096	0.000
10	1	10	PRO	0	-0.020	-0.025	3.727	-0.571	-0.342	0.001	-0.046	-0.184	0.000
11	1	11	GLY	0	-0.044	-0.027	1.976	-3.213	-2.355	3.958	-2.492	-2.324	-0.011
12	1	12	GLU	-1	-0.839	-0.917	2.917	-3.974	-4.539	0.075	1.221	-0.731	-0.003
13	1	13	THR	0	-0.116	-0.050	4.848	1.401	1.536	-0.001	-0.008	-0.125	0.000
14	1	14	GLU	-1	-0.838	-0.922	7.563	-0.812	-0.812	0.000	0.000	0.000	0.000
15	1	15	PRO	0	0.034	0.010	10.821	0.097	0.097	0.000	0.000	0.000	0.000
16	1	16	ARG	1	0.888	0.952	12.026	0.751	0.751	0.000	0.000	0.000	0.000
17	1	17	HIS	0	0.003	0.003	14.667	0.054	0.054	0.000	0.000	0.000	0.000
18	1	18	ALA	0	-0.016	-0.009	17.570	0.000	0.000	0.000	0.000	0.000	0.000
19	1	19	LEU	0	0.017	0.007	18.930	0.003	0.003	0.000	0.000	0.000	0.000
20	1	20	SER	0	-0.027	-0.022	22.604	0.016	0.016	0.000	0.000	0.000	0.000
21	1	21	PRO	0	0.016	-0.023	25.297	-0.008	-0.008	0.000	0.000	0.000	0.000
22	1	22	VAL	0	-0.001	0.020	27.473	-0.001	-0.001	0.000	0.000	0.000	0.000
23	1	23	ASP	-1	-0.881	-0.949	29.798	-0.010	-0.010	0.000	0.000	0.000	0.000
24	1	24	MET	0	-0.044	-0.017	29.903	0.003	0.003	0.000	0.000	0.000	0.000
25	1	25	HIS	0	0.013	0.017	25.394	0.005	0.005	0.000	0.000	0.000	0.000
26	1	26	VAL	0	0.023	0.018	30.525	0.005	0.005	0.000	0.000	0.000	0.000
27	1	27	HIS	0	-0.035	-0.035	33.939	-0.002	-0.002	0.000	0.000	0.000	0.000
28	1	28	THR	0	-0.015	-0.007	29.626	-0.002	-0.002	0.000	0.000	0.000	0.000
29	1	29	ASP	-1	-0.850	-0.910	32.681	0.046	0.046	0.000	0.000	0.000	0.000
30	1	30	VAL	0	0.033	-0.008	33.874	-0.004	-0.004	0.000	0.000	0.000	0.000
31	1	31	SER	0	-0.043	-0.020	36.242	-0.004	-0.004	0.000	0.000	0.000	0.000
32	1	32	PHE	0	0.036	0.035	37.846	-0.004	-0.004	0.000	0.000	0.000	0.000
33	1	33	LEU	0	-0.048	-0.044	35.056	-0.004	-0.004	0.000	0.000	0.000	0.000
34	1	34	LEU	0	-0.021	-0.025	39.370	-0.003	-0.003	0.000	0.000	0.000	0.000
35	1	35	ASP	-1	-0.826	-0.876	42.062	0.019	0.019	0.000	0.000	0.000	0.000
36	1	36	ARG	1	0.837	0.926	41.273	-0.008	-0.008	0.000	0.000	0.000	0.000
37	1	37	PHE	0	-0.002	-0.004	46.409	0.001	0.001	0.000	0.000	0.000	0.000
38	1	38	PHE	0	-0.036	-0.013	42.484	-0.003	-0.003	0.000	0.000	0.000	0.000
39	1	39	ASP	-1	-0.854	-0.935	48.280	0.001	0.001	0.000	0.000	0.000	0.000
40	1	40	VAL	0	-0.040	-0.009	48.771	-0.001	-0.001	0.000	0.000	0.000	0.000
41	1	41	GLU	-1	-0.829	-0.941	50.436	0.012	0.012	0.000	0.000	0.000	0.000
42	1	42	THR	0	-0.022	-0.015	53.665	-0.001	-0.001	0.000	0.000	0.000	0.000
43	1	43	LEU	0	-0.050	-0.026	57.084	0.000	0.000	0.000	0.000	0.000	0.000
44	1	44	GLU	-1	-0.853	-0.927	60.152	0.003	0.003	0.000	0.000	0.000	0.000
45	1	45	LEU	0	-0.049	-0.001	63.895	0.001	0.001	0.000	0.000	0.000	0.000
46	1	46	SER	0	0.012	0.010	66.547	0.000	0.000	0.000	0.000	0.000	0.000
47	1	47	ASN	0	0.053	0.018	68.924	0.000	0.000	0.000	0.000	0.000	0.000
48	1	48	LEU	0	-0.011	0.000	72.459	0.001	0.001	0.000	0.000	0.000	0.000
49	1	49	THR	0	-0.007	0.003	74.343	0.001	0.001	0.000	0.000	0.000	0.000
50	1	50	GLY	0	-0.011	0.003	74.559	0.000	0.000	0.000	0.000	0.000	0.000
51	1	51	SER	0	-0.020	-0.024	72.242	0.001	0.001	0.000	0.000	0.000	0.000
52	1	52	PRO	0	-0.017	0.006	68.157	0.000	0.000	0.000	0.000	0.000	0.000
53	1	53	ALA	0	0.021	0.013	64.434	0.001	0.001	0.000	0.000	0.000	0.000
54	1	54	THR	0	-0.042	-0.018	62.148	-0.001	-0.001	0.000	0.000	0.000	0.000
55	1	55	HIS	0	0.005	0.005	55.373	0.000	0.000	0.000	0.000	0.000	0.000
56	1	56	VAL	0	-0.007	-0.021	54.240	0.001	0.001	0.000	0.000	0.000	0.000
57	1	57	LEU	0	-0.028	-0.003	53.345	-0.001	-0.001	0.000	0.000	0.000	0.000
58	1	58	ASP	-1	-0.828	-0.938	49.075	0.028	0.028	0.000	0.000	0.000	0.000
59	1	59	PRO	0	-0.042	-0.005	46.873	-0.001	-0.001	0.000	0.000	0.000	0.000
60	1	60	PHE	0	0.020	-0.014	43.527	0.000	0.000	0.000	0.000	0.000	0.000
61	1	61	GLY	0	0.043	0.034	44.045	0.000	0.000	0.000	0.000	0.000	0.000
62	1	62	SER	0	-0.033	-0.019	45.454	-0.003	-0.003	0.000	0.000	0.000	0.000
63	1	63	THR	0	0.010	-0.006	43.722	0.001	0.001	0.000	0.000	0.000	0.000
64	1	64	ALA	0	-0.009	0.008	44.556	-0.003	-0.003	0.000	0.000	0.000	0.000
65	1	65	GLN	0	-0.012	0.007	41.302	0.002	0.002	0.000	0.000	0.000	0.000
66	1	66	LEU	0	-0.017	-0.030	43.778	-0.003	-0.003	0.000	0.000	0.000	0.000
67	1	67	ALA	0	-0.017	-0.030	40.302	0.002	0.002	0.000	0.000	0.000	0.000
68	1	68	TRP	0	0.028	0.040	40.538	0.002	0.002	0.000	0.000	0.000	0.000
69	1	69	ALA	0	0.025	0.023	42.045	0.003	0.003	0.000	0.000	0.000	0.000
70	1	70	ARG	1	0.852	0.942	34.343	0.010	0.010	0.000	0.000	0.000	0.000
71	1	71	LEU	0	0.029	-0.010	36.319	-0.002	-0.002	0.000	0.000	0.000	0.000
72	1	72	LEU	0	0.031	0.023	37.909	0.005	0.005	0.000	0.000	0.000	0.000
73	1	73	ASN	0	-0.049	-0.011	38.544	0.006	0.006	0.000	0.000	0.000	0.000
74	1	74	THR	0	-0.026	-0.017	32.826	0.000	0.000	0.000	0.000	0.000	0.000
75	1	75	CYS	0	-0.042	0.001	33.782	0.006	0.006	0.000	0.000	0.000	0.000
76	1	76	THR	0	-0.019	-0.024	34.925	-0.003	-0.003	0.000	0.000	0.000	0.000
77	1	77	TYR	0	-0.017	-0.011	37.345	0.000	0.000	0.000	0.000	0.000	0.000
78	1	78	PHE	0	0.054	0.017	39.048	0.003	0.003	0.000	0.000	0.000	0.000
79	1	79	PHE	0	0.009	0.013	41.536	0.000	0.000	0.000	0.000	0.000	0.000
80	1	80	SER	0	0.013	0.004	42.962	0.001	0.001	0.000	0.000	0.000	0.000
81	1	81	ASP	-1	-0.851	-0.909	45.488	0.034	0.034	0.000	0.000	0.000	0.000
82	1	82	LEU	0	-0.027	-0.029	48.524	-0.001	-0.001	0.000	0.000	0.000	0.000
83	1	83	GLU	-1	-0.912	-0.951	50.905	0.016	0.016	0.000	0.000	0.000	0.000
84	1	84	LEU	0	-0.014	-0.011	52.462	-0.001	-0.001	0.000	0.000	0.000	0.000
85	1	85	SER	0	-0.025	-0.007	55.045	-0.001	-0.001	0.000	0.000	0.000	0.000
86	1	86	ILE	0	0.012	-0.006	56.598	0.000	0.000	0.000	0.000	0.000	0.000
87	1	87	GLN	0	0.003	-0.012	58.808	-0.001	-0.001	0.000	0.000	0.000	0.000
88	1	88	PHE	0	0.038	0.023	60.926	0.000	0.000	0.000	0.000	0.000	0.000
89	1	89	LYS	1	0.911	0.974	61.788	0.005	0.005	0.000	0.000	0.000	0.000
90	1	90	PHE	0	0.026	0.011	64.041	0.000	0.000	0.000	0.000	0.000	0.000
91	1	91	THR	0	-0.040	-0.028	64.877	-0.001	-0.001	0.000	0.000	0.000	0.000
92	1	92	THR	0	0.029	0.010	67.488	0.000	0.000	0.000	0.000	0.000	0.000
93	1	93	THR	0	0.007	-0.004	70.794	0.000	0.000	0.000	0.000	0.000	0.000
94	1	94	PRO	0	0.048	0.019	70.328	0.001	0.001	0.000	0.000	0.000	0.000
95	1	95	SER	0	-0.008	-0.001	72.835	0.000	0.000	0.000	0.000	0.000	0.000
96	1	96	SER	0	-0.041	-0.018	74.927	0.000	0.000	0.000	0.000	0.000	0.000
97	1	97	VAL	0	-0.038	-0.013	72.741	0.000	0.000	0.000	0.000	0.000	0.000
98	1	98	GLY	0	0.030	0.024	75.843	0.000	0.000	0.000	0.000	0.000	0.000
99	1	99	GLU	-1	-0.990	-1.008	76.385	0.004	0.004	0.000	0.000	0.000	0.000
100	1	100	GLY	0	0.079	0.017	73.288	0.000	0.000	0.000	0.000	0.000	0.000
101	1	101	PHE	0	0.022	0.022	71.940	0.000	0.000	0.000	0.000	0.000	0.000
102	1	102	VAL	0	-0.019	0.003	66.525	0.000	0.000	0.000	0.000	0.000	0.000
103	1	103	TRP	0	0.007	-0.001	69.057	0.000	0.000	0.000	0.000	0.000	0.000
104	1	104	VAL	0	0.010	-0.001	62.421	0.000	0.000	0.000	0.000	0.000	0.000
105	1	105	LYS	1	0.828	0.926	64.727	-0.015	-0.015	0.000	0.000	0.000	0.000
106	1	106	TRP	0	0.040	0.017	56.301	0.000	0.000	0.000	0.000	0.000	0.000
107	1	107	PHE	0	-0.056	-0.041	60.541	0.000	0.000	0.000	0.000	0.000	0.000
108	1	108	PRO	0	0.036	0.019	58.046	0.000	0.000	0.000	0.000	0.000	0.000
109	1	109	VAL	0	-0.011	-0.014	53.503	-0.001	-0.001	0.000	0.000	0.000	0.000
110	1	110	GLY	0	-0.002	0.001	56.897	0.001	0.001	0.000	0.000	0.000	0.000
111	1	111	ALA	0	-0.048	-0.008	59.530	0.000	0.000	0.000	0.000	0.000	0.000
112	1	112	PRO	0	-0.009	-0.003	62.692	0.000	0.000	0.000	0.000	0.000	0.000
113	1	113	THR	0	0.056	-0.010	64.004	-0.001	-0.001	0.000	0.000	0.000	0.000
114	1	114	LYS	1	0.924	0.989	66.340	-0.017	-0.017	0.000	0.000	0.000	0.000
115	1	115	THR	0	-0.025	-0.002	69.412	0.000	0.000	0.000	0.000	0.000	0.000
116	1	116	THR	0	0.006	0.002	71.776	0.000	0.000	0.000	0.000	0.000	0.000
117	1	117	ASP	-1	-0.820	-0.919	75.014	0.009	0.009	0.000	0.000	0.000	0.000
118	1	118	ALA	0	-0.047	-0.044	77.028	0.000	0.000	0.000	0.000	0.000	0.000
119	1	119	TRP	0	-0.034	0.001	77.674	0.000	0.000	0.000	0.000	0.000	0.000
120	1	120	GLN	0	0.020	-0.009	79.539	0.000	0.000	0.000	0.000	0.000	0.000
121	1	121	LEU	0	-0.027	0.017	81.210	0.000	0.000	0.000	0.000	0.000	0.000
122	1	122	GLU	-1	-0.887	-0.974	83.202	0.007	0.007	0.000	0.000	0.000	0.000
123	1	123	GLY	0	-0.008	-0.021	86.753	0.000	0.000	0.000	0.000	0.000	0.000
124	1	124	GLY	0	-0.025	0.001	88.376	0.000	0.000	0.000	0.000	0.000	0.000
125	1	125	GLY	0	-0.003	0.008	91.455	0.000	0.000	0.000	0.000	0.000	0.000
126	1	126	ASN	0	-0.008	-0.011	86.820	0.000	0.000	0.000	0.000	0.000	0.000
127	1	127	SER	0	0.021	0.020	85.453	0.000	0.000	0.000	0.000	0.000	0.000
128	1	128	VAL	0	-0.008	0.001	79.125	0.000	0.000	0.000	0.000	0.000	0.000
129	1	129	ARG	1	0.920	0.971	79.472	-0.008	-0.008	0.000	0.000	0.000	0.000
130	1	130	ILE	0	0.018	0.021	74.278	0.000	0.000	0.000	0.000	0.000	0.000
131	1	131	GLN	0	0.029	-0.027	71.247	0.001	0.001	0.000	0.000	0.000	0.000
132	1	132	GLN	0	0.051	0.022	73.405	0.000	0.000	0.000	0.000	0.000	0.000
133	1	133	LEU	0	-0.049	-0.023	67.697	0.001	0.001	0.000	0.000	0.000	0.000
134	1	134	ALA	0	0.010	0.009	68.858	0.000	0.000	0.000	0.000	0.000	0.000
135	1	135	VAL	0	-0.008	0.005	70.573	0.000	0.000	0.000	0.000	0.000	0.000
136	1	136	ALA	0	0.019	0.005	70.266	0.001	0.001	0.000	0.000	0.000	0.000
137	1	137	GLY	0	-0.001	-0.014	69.557	0.000	0.000	0.000	0.000	0.000	0.000
138	1	138	MET	0	-0.031	-0.007	67.361	0.000	0.000	0.000	0.000	0.000	0.000
139	1	139	SER	0	0.013	0.024	63.477	0.001	0.001	0.000	0.000	0.000	0.000
140	1	140	PRO	0	0.018	-0.003	61.458	-0.001	-0.001	0.000	0.000	0.000	0.000
141	1	141	THR	0	0.013	0.018	64.695	0.000	0.000	0.000	0.000	0.000	0.000
142	1	142	VAL	0	-0.047	-0.019	63.184	0.000	0.000	0.000	0.000	0.000	0.000
143	1	143	VAL	0	0.012	0.002	66.518	0.000	0.000	0.000	0.000	0.000	0.000
144	1	144	PHE	0	-0.019	-0.001	64.747	0.000	0.000	0.000	0.000	0.000	0.000
145	1	145	LYS	1	0.971	0.996	68.926	-0.002	-0.002	0.000	0.000	0.000	0.000
146	1	146	ILE	0	-0.017	0.010	68.282	0.000	0.000	0.000	0.000	0.000	0.000
147	1	147	ALA	0	0.053	-0.002	70.444	0.000	0.000	0.000	0.000	0.000	0.000
148	1	148	GLY	0	-0.047	-0.004	72.715	0.000	0.000	0.000	0.000	0.000	0.000
149	1	149	SER	0	-0.024	-0.020	68.028	0.000	0.000	0.000	0.000	0.000	0.000
150	1	150	ARG	1	0.971	0.984	66.563	-0.002	-0.002	0.000	0.000	0.000	0.000
151	1	151	SER	0	-0.008	-0.031	62.679	-0.001	-0.001	0.000	0.000	0.000	0.000
152	1	152	GLN	0	-0.115	-0.037	64.290	0.000	0.000	0.000	0.000	0.000	0.000
153	1	153	ALA	0	0.030	0.022	60.905	0.000	0.000	0.000	0.000	0.000	0.000
154	1	154	CYS	0	-0.029	0.016	61.709	0.000	0.000	0.000	0.000	0.000	0.000
155	1	155	GLY	0	0.032	0.003	58.682	-0.001	-0.001	0.000	0.000	0.000	0.000
156	1	156	PHE	0	-0.053	-0.014	57.644	0.000	0.000	0.000	0.000	0.000	0.000
157	1	157	SER	0	0.060	0.024	53.541	-0.001	-0.001	0.000	0.000	0.000	0.000
158	1	158	VAL	0	-0.065	-0.026	54.226	0.000	0.000	0.000	0.000	0.000	0.000
159	1	159	PRO	0	0.026	0.013	52.590	0.000	0.000	0.000	0.000	0.000	0.000
160	1	160	TYR	0	-0.009	-0.010	47.401	-0.001	-0.001	0.000	0.000	0.000	0.000
161	1	161	THR	0	-0.036	-0.030	51.350	0.001	0.001	0.000	0.000	0.000	0.000
162	1	162	SER	0	-0.042	-0.013	50.309	0.001	0.001	0.000	0.000	0.000	0.000
163	1	163	MET	0	0.010	0.030	52.435	0.000	0.000	0.000	0.000	0.000	0.000
164	1	164	TRP	0	-0.049	-0.021	47.446	0.004	0.004	0.000	0.000	0.000	0.000
165	1	165	ARG	1	0.956	0.968	41.587	-0.073	-0.073	0.000	0.000	0.000	0.000
166	1	166	VAL	0	-0.052	-0.025	41.216	0.001	0.001	0.000	0.000	0.000	0.000
167	1	167	VAL	0	0.049	0.031	44.496	0.000	0.000	0.000	0.000	0.000	0.000
168	1	168	PRO	0	-0.042	-0.022	42.278	0.002	0.002	0.000	0.000	0.000	0.000
169	1	169	VAL	0	0.026	0.019	40.294	-0.003	-0.003	0.000	0.000	0.000	0.000
170	1	170	PHE	0	-0.041	-0.025	38.473	-0.002	-0.002	0.000	0.000	0.000	0.000
171	1	171	TYR	0	-0.033	-0.021	41.392	0.005	0.005	0.000	0.000	0.000	0.000
172	1	172	ASN	0	-0.004	0.004	39.901	-0.006	-0.006	0.000	0.000	0.000	0.000
173	1	173	GLY	0	0.017	0.003	42.577	0.003	0.003	0.000	0.000	0.000	0.000
174	1	174	TRP	0	0.015	0.009	46.072	0.000	0.000	0.000	0.000	0.000	0.000
175	1	175	GLY	0	-0.047	-0.017	49.729	0.002	0.002	0.000	0.000	0.000	0.000
176	1	176	ALA	0	0.010	0.000	51.680	-0.001	-0.001	0.000	0.000	0.000	0.000
177	1	177	PRO	0	-0.011	-0.013	54.216	0.001	0.001	0.000	0.000	0.000	0.000
178	1	178	THR	0	-0.043	-0.019	55.989	0.001	0.001	0.000	0.000	0.000	0.000
179	1	179	LYS	1	0.963	0.966	51.068	-0.043	-0.043	0.000	0.000	0.000	0.000
180	1	180	GLU	-1	-0.845	-0.898	53.898	0.026	0.026	0.000	0.000	0.000	0.000
181	1	181	LYS	1	0.924	0.964	49.499	-0.024	-0.024	0.000	0.000	0.000	0.000
182	1	182	ALA	0	0.037	0.007	52.389	-0.001	-0.001	0.000	0.000	0.000	0.000
183	1	183	THR	0	0.026	0.024	52.783	0.000	0.000	0.000	0.000	0.000	0.000
184	1	184	TYR	0	-0.049	-0.035	43.698	0.001	0.001	0.000	0.000	0.000	0.000
185	1	185	ASN	0	0.020	0.019	44.833	0.004	0.004	0.000	0.000	0.000	0.000
186	1	186	TRP	0	-0.030	-0.045	46.676	-0.001	-0.001	0.000	0.000	0.000	0.000
187	1	187	LEU	0	0.073	0.039	47.175	0.000	0.000	0.000	0.000	0.000	0.000
188	1	188	PRO	0	-0.003	0.027	50.049	-0.001	-0.001	0.000	0.000	0.000	0.000
189	1	189	GLY	0	0.084	-0.005	52.350	0.002	0.002	0.000	0.000	0.000	0.000
190	1	190	ALA	0	0.009	0.036	47.756	0.001	0.001	0.000	0.000	0.000	0.000
191	1	191	HIS	0	0.000	-0.010	49.377	-0.001	-0.001	0.000	0.000	0.000	0.000
192	1	192	PHE	0	0.005	-0.004	46.983	0.002	0.002	0.000	0.000	0.000	0.000
193	1	193	GLY	0	0.026	0.030	52.682	0.000	0.000	0.000	0.000	0.000	0.000
194	1	194	SER	0	-0.022	-0.015	56.202	-0.001	-0.001	0.000	0.000	0.000	0.000
195	1	195	ILE	0	0.020	0.010	58.666	0.000	0.000	0.000	0.000	0.000	0.000
196	1	196	LEU	0	0.004	0.004	60.999	0.000	0.000	0.000	0.000	0.000	0.000
197	1	197	LEU	0	-0.010	0.001	61.537	0.000	0.000	0.000	0.000	0.000	0.000
198	1	198	THR	0	0.002	-0.014	65.518	0.000	0.000	0.000	0.000	0.000	0.000
199	1	199	SER	0	-0.008	-0.035	69.262	0.000	0.000	0.000	0.000	0.000	0.000
200	1	200	ASP	-1	-0.882	-0.927	71.663	0.004	0.004	0.000	0.000	0.000	0.000
201	1	201	ALA	0	-0.065	-0.030	70.706	-0.001	-0.001	0.000	0.000	0.000	0.000
202	1	202	HIS	0	-0.024	-0.011	69.239	0.000	0.000	0.000	0.000	0.000	0.000
203	1	203	ASP	-1	-0.785	-0.871	69.090	0.001	0.001	0.000	0.000	0.000	0.000
204	1	204	LYS	1	0.873	0.910	70.570	-0.001	-0.001	0.000	0.000	0.000	0.000
205	1	205	GLY	0	-0.018	-0.027	66.958	-0.001	-0.001	0.000	0.000	0.000	0.000
206	1	206	GLY	0	0.031	0.036	63.427	0.001	0.001	0.000	0.000	0.000	0.000
207	1	207	CYS	0	-0.050	-0.029	60.788	-0.001	-0.001	0.000	0.000	0.000	0.000
208	1	208	TYR	0	0.002	0.025	56.086	-0.001	-0.001	0.000	0.000	0.000	0.000
209	1	209	LEU	0	0.024	0.007	54.631	0.000	0.000	0.000	0.000	0.000	0.000
210	1	210	ARG	1	0.851	0.922	51.918	-0.002	-0.002	0.000	0.000	0.000	0.000
211	1	211	TYR	0	-0.011	-0.014	49.128	0.002	0.002	0.000	0.000	0.000	0.000
212	1	212	ARG	1	0.878	0.941	47.702	-0.015	-0.015	0.000	0.000	0.000	0.000
213	1	213	PHE	0	-0.016	-0.017	44.517	0.001	0.001	0.000	0.000	0.000	0.000
214	1	214	PRO	0	0.068	0.047	44.687	0.002	0.002	0.000	0.000	0.000	0.000
215	1	215	ARG	1	0.905	0.943	43.785	-0.039	-0.039	0.000	0.000	0.000	0.000
216	1	216	ALA	0	0.024	0.014	40.942	0.002	0.002	0.000	0.000	0.000	0.000
217	1	217	ASN	0	-0.004	0.003	38.798	-0.001	-0.001	0.000	0.000	0.000	0.000
218	1	218	MET	0	-0.023	-0.014	35.635	-0.002	-0.002	0.000	0.000	0.000	0.000
219	1	219	TYR	0	0.005	0.002	34.989	0.005	0.005	0.000	0.000	0.000	0.000
220	1	220	CYS	0	-0.025	-0.026	32.037	-0.003	-0.003	0.000	0.000	0.000	0.000
221	1	221	PRO	0	0.050	0.040	28.806	-0.006	-0.006	0.000	0.000	0.000	0.000
222	1	222	ARG	1	0.944	0.977	30.965	-0.051	-0.051	0.000	0.000	0.000	0.000
223	1	223	PRO	0	-0.021	-0.021	29.614	-0.004	-0.004	0.000	0.000	0.000	0.000
224	1	224	ILE	0	0.042	0.033	30.290	-0.001	-0.001	0.000	0.000	0.000	0.000
225	1	225	PRO	0	0.002	-0.006	32.065	-0.005	-0.005	0.000	0.000	0.000	0.000
226	1	226	PRO	0	0.042	-0.008	32.235	-0.002	-0.002	0.000	0.000	0.000	0.000
227	1	227	ALA	0	0.000	0.026	34.197	-0.004	-0.004	0.000	0.000	0.000	0.000
228	1	228	PHE	0	0.011	0.010	35.519	-0.001	-0.001	0.000	0.000	0.000	0.000
229	1	229	THR	0	0.024	0.011	36.230	0.000	0.000	0.000	0.000	0.000	0.000
230	1	230	ARG	1	0.924	0.952	28.555	0.075	0.075	0.000	0.000	0.000	0.000
231	1	231	PRO	0	-0.021	0.007	32.023	0.001	0.001	0.000	0.000	0.000	0.000
232	1	232	ALA	0	0.053	0.020	33.385	0.000	0.000	0.000	0.000	0.000	0.000
233	1	233	ASP	-1	-0.803	-0.901	29.120	-0.102	-0.102	0.000	0.000	0.000	0.000
234	1	234	LYS	1	0.920	0.960	26.346	0.149	0.149	0.000	0.000	0.000	0.000
235	1	235	THR	0	-0.060	-0.023	28.950	-0.003	-0.003	0.000	0.000	0.000	0.000
236	1	236	ARG	1	0.979	0.978	30.106	0.116	0.116	0.000	0.000	0.000	0.000
237	1	237	HIS	0	0.034	0.010	31.931	-0.001	-0.001	0.000	0.000	0.000	0.000
238	1	238	LYS	1	0.875	0.933	34.618	0.089	0.089	0.000	0.000	0.000	0.000
239	1	239	PHE	0	0.072	0.036	34.529	0.003	0.003	0.000	0.000	0.000	0.000
240	1	240	PRO	0	0.017	0.015	39.428	-0.003	-0.003	0.000	0.000	0.000	0.000
241	1	241	THR	0	-0.053	-0.022	38.636	0.002	0.002	0.000	0.000	0.000	0.000
242	1	242	ASN	0	0.045	0.020	41.348	0.001	0.001	0.000	0.000	0.000	0.000
243	1	243	ILE	0	-0.014	-0.011	36.520	0.000	0.000	0.000	0.000	0.000	0.000
244	1	244	ASN	0	-0.062	-0.051	39.691	-0.003	-0.003	0.000	0.000	0.000	0.000
245	1	245	LYS	1	0.979	1.015	39.358	0.086	0.086	0.000	0.000	0.000	0.000
246	1	246	GLN	0	0.076	0.047	42.365	-0.001	-0.001	0.000	0.000	0.000	0.000

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