FMO DATABASE

FMODB ID: L7VK9

Calculation Name: 2WP7-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WP7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CQT7

Base Structure: X-ray

Registration Date: 2025-07-08

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	289
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1485064.841575
FMO2-HF: Nuclear repulsion	1424888.529919
FMO2-HF: Total energy	-60176.311656
FMO2-MP2: Total energy	-60353.46569

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-9.943	-4.209	2.114	-3.364	-4.482	-0.018

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.007

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	5	ASN	0	-0.115	0.060	4.640	0.572	0.910	0.000	-0.138	-0.199	0.000
4	A	6	LEU	0	0.082	-0.082	3.583	-2.397	-0.532	0.000	-0.835	-1.029	0.003
5	A	6	LEU	0	-0.081	0.107	3.631	0.119	0.549	0.005	-0.092	-0.343	0.000
6	A	7	TYR	0	-0.013	-0.145	5.425	0.654	0.654	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.073	0.101	6.634	0.113	0.113	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.041	-0.093	8.748	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.109	0.009	11.701	0.074	0.074	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.083	0.104	11.162	0.003	0.003	0.000	0.000	0.000	0.000
11	A	10	LYS	0	0.021	-0.108	13.757	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.804	1.006	15.921	0.607	0.607	0.000	0.000	0.000	0.000
13	A	11	LEU	0	0.222	-0.053	17.478	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	11	LEU	0	-0.152	0.086	19.841	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	12	TYR	0	0.029	-0.128	20.489	0.007	0.007	0.000	0.000	0.000	0.000
16	A	12	TYR	0	-0.091	0.106	21.227	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	13	VAL	0	0.087	-0.107	23.517	0.004	0.004	0.000	0.000	0.000	0.000
18	A	13	VAL	0	-0.105	0.094	24.607	0.001	0.001	0.000	0.000	0.000	0.000
19	A	14	TYR	0	0.075	-0.115	26.648	0.006	0.006	0.000	0.000	0.000	0.000
20	A	14	TYR	0	-0.100	0.052	26.243	0.007	0.007	0.000	0.000	0.000	0.000
21	A	15	ASP	0	0.147	-0.070	30.079	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	15	ASP	-1	-0.867	-0.757	33.506	-0.147	-0.147	0.000	0.000	0.000	0.000
23	A	16	LEU	0	0.090	-0.112	33.426	0.007	0.007	0.000	0.000	0.000	0.000
24	A	16	LEU	0	-0.064	0.113	32.868	0.001	0.001	0.000	0.000	0.000	0.000
25	A	17	SER	0	-0.027	-0.084	35.383	0.008	0.008	0.000	0.000	0.000	0.000
26	A	17	SER	0	-0.064	0.023	37.502	0.003	0.003	0.000	0.000	0.000	0.000
27	A	18	LYS	0	0.033	-0.105	36.862	0.006	0.006	0.000	0.000	0.000	0.000
28	A	18	LYS	1	0.765	1.038	33.302	0.159	0.159	0.000	0.000	0.000	0.000
29	A	19	GLY	0	0.003	-0.148	37.741	0.006	0.006	0.000	0.000	0.000	0.000
30	A	20	LEU	0	0.025	-0.035	39.362	0.003	0.003	0.000	0.000	0.000	0.000
31	A	20	LEU	0	-0.047	0.116	41.996	0.001	0.001	0.000	0.000	0.000	0.000
32	A	21	ALA	0	0.117	-0.103	39.768	0.007	0.007	0.000	0.000	0.000	0.000
33	A	21	ALA	0	-0.018	0.134	38.875	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	22	ARG	0	0.078	-0.061	40.242	0.002	0.002	0.000	0.000	0.000	0.000
35	A	22	ARG	1	0.839	1.076	37.546	0.131	0.131	0.000	0.000	0.000	0.000
36	A	23	ARG	0	0.047	-0.084	40.919	0.001	0.001	0.000	0.000	0.000	0.000
37	A	23	ARG	1	0.874	1.036	43.736	0.097	0.097	0.000	0.000	0.000	0.000
38	A	24	LEU	0	0.030	-0.106	44.490	0.003	0.003	0.000	0.000	0.000	0.000
39	A	24	LEU	0	-0.031	0.109	45.011	0.001	0.001	0.000	0.000	0.000	0.000
40	A	25	SER	0	0.018	-0.088	42.652	0.004	0.004	0.000	0.000	0.000	0.000
41	A	25	SER	0	0.060	0.113	41.841	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	26	PRO	0	-0.026	-0.113	44.095	0.002	0.002	0.000	0.000	0.000	0.000
43	A	27	ILE	0	0.038	0.027	46.633	0.002	0.002	0.000	0.000	0.000	0.000
44	A	27	ILE	0	-0.081	0.085	48.505	0.000	0.000	0.000	0.000	0.000	0.000
45	A	28	MET	0	0.074	-0.111	47.114	0.005	0.005	0.000	0.000	0.000	0.000
46	A	28	MET	0	-0.140	0.071	45.859	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	29	LEU	0	0.036	-0.144	44.655	0.004	0.004	0.000	0.000	0.000	0.000
48	A	29	LEU	0	-0.045	0.121	41.976	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	30	GLY	0	-0.033	-0.081	46.193	0.000	0.000	0.000	0.000	0.000	0.000
50	A	31	LYS	0	0.053	-0.014	43.577	0.002	0.002	0.000	0.000	0.000	0.000
51	A	31	LYS	1	0.734	0.992	40.147	0.124	0.124	0.000	0.000	0.000	0.000
52	A	32	GLN	0	0.062	-0.112	42.089	0.001	0.001	0.000	0.000	0.000	0.000
53	A	32	GLN	0	-0.173	0.052	40.547	0.006	0.006	0.000	0.000	0.000	0.000
54	A	33	LEU	0	0.069	-0.096	38.320	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	33	LEU	0	-0.042	0.104	37.564	0.000	0.000	0.000	0.000	0.000	0.000
56	A	34	GLU	0	0.082	-0.126	35.987	0.007	0.007	0.000	0.000	0.000	0.000
57	A	34	GLU	-1	-0.950	-0.820	35.174	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	35	GLY	0	-0.012	-0.126	35.078	0.000	0.000	0.000	0.000	0.000	0.000
59	A	36	ILE	0	0.114	0.019	35.241	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	36	ILE	0	-0.124	0.084	35.100	0.002	0.002	0.000	0.000	0.000	0.000
61	A	37	TRP	0	0.002	-0.146	30.673	0.005	0.005	0.000	0.000	0.000	0.000
62	A	37	TRP	0	-0.036	0.104	29.655	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	38	HIS	0	0.214	-0.016	29.664	0.000	0.000	0.000	0.000	0.000	0.000
64	A	38	HIS	0	-0.101	0.076	28.104	0.006	0.006	0.000	0.000	0.000	0.000
65	A	39	THR	0	-0.087	-0.112	25.256	0.006	0.006	0.000	0.000	0.000	0.000
66	A	39	THR	0	-0.020	0.036	24.282	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	40	SER	0	0.050	-0.040	23.339	0.012	0.012	0.000	0.000	0.000	0.000
68	A	40	SER	0	-0.045	0.021	23.373	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	41	ILE	0	0.055	-0.101	18.755	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	41	ILE	0	-0.093	0.105	16.735	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	42	VAL	0	0.156	-0.089	18.407	0.027	0.027	0.000	0.000	0.000	0.000
72	A	42	VAL	0	-0.133	0.100	17.961	0.003	0.003	0.000	0.000	0.000	0.000
73	A	43	VAL	0	0.048	-0.123	14.281	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	43	VAL	0	-0.047	0.122	12.327	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	44	HIS	0	-0.097	-0.140	13.449	0.051	0.051	0.000	0.000	0.000	0.000
76	A	44	HIS	1	0.838	1.062	9.577	0.790	0.790	0.000	0.000	0.000	0.000
77	A	45	LYS	0	0.022	-0.101	14.427	0.044	0.044	0.000	0.000	0.000	0.000
78	A	45	LYS	1	0.886	1.047	16.144	0.339	0.339	0.000	0.000	0.000	0.000
79	A	46	ASP	0	0.176	-0.071	17.737	0.037	0.037	0.000	0.000	0.000	0.000
80	A	46	ASP	-1	-0.948	-0.829	18.980	-0.241	-0.241	0.000	0.000	0.000	0.000
81	A	47	GLU	0	0.110	-0.122	18.973	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	47	GLU	-1	-0.809	-0.718	22.637	-0.245	-0.245	0.000	0.000	0.000	0.000
83	A	48	PHE	0	0.044	-0.103	20.645	0.034	0.034	0.000	0.000	0.000	0.000
84	A	48	PHE	0	-0.082	0.117	17.886	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	49	PHE	0	0.089	-0.075	21.874	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	49	PHE	0	-0.050	0.064	25.156	0.004	0.004	0.000	0.000	0.000	0.000
87	A	50	PHE	0	0.045	-0.109	24.689	0.008	0.008	0.000	0.000	0.000	0.000
88	A	50	PHE	0	-0.089	0.113	25.688	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	51	GLY	0	0.037	-0.102	27.068	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	52	SER	0	0.108	0.055	30.833	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	52	SER	0	-0.059	0.073	35.409	0.000	0.000	0.000	0.000	0.000	0.000
92	A	53	SER	0	-0.023	-0.104	32.678	0.007	0.007	0.000	0.000	0.000	0.000
93	A	53	SER	0	-0.035	0.067	32.060	0.003	0.003	0.000	0.000	0.000	0.000
94	A	54	GLY	0	-0.033	-0.106	29.654	0.005	0.005	0.000	0.000	0.000	0.000
95	A	55	ILE	0	0.110	0.001	24.868	0.000	0.000	0.000	0.000	0.000	0.000
96	A	55	ILE	0	-0.091	0.105	22.708	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	56	SER	0	-0.008	-0.097	25.824	0.011	0.011	0.000	0.000	0.000	0.000
98	A	56	SER	0	-0.030	0.060	27.519	0.008	0.008	0.000	0.000	0.000	0.000
99	A	57	SER	0	-0.020	-0.095	23.235	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	57	SER	0	0.017	0.100	22.533	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	58	CYS	0	0.013	-0.097	23.908	0.023	0.023	0.000	0.000	0.000	0.000
102	A	58	CYS	0	-0.105	0.085	25.774	0.000	0.000	0.000	0.000	0.000	0.000
103	A	59	THR	0	0.120	-0.051	23.610	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	59	THR	0	0.000	0.088	24.615	0.008	0.008	0.000	0.000	0.000	0.000
105	A	60	PRO	0	-0.017	-0.115	21.133	0.009	0.009	0.000	0.000	0.000	0.000
106	A	61	GLY	0	-0.044	-0.022	23.901	0.013	0.013	0.000	0.000	0.000	0.000
107	A	62	GLY	0	-0.058	-0.018	26.975	0.016	0.016	0.000	0.000	0.000	0.000
108	A	63	THR	0	0.038	0.039	28.847	0.011	0.011	0.000	0.000	0.000	0.000
109	A	63	THR	0	-0.008	0.067	28.367	0.003	0.003	0.000	0.000	0.000	0.000
110	A	64	LEU	0	0.122	-0.068	30.915	0.001	0.001	0.000	0.000	0.000	0.000
111	A	64	LEU	0	-0.110	0.091	35.283	0.001	0.001	0.000	0.000	0.000	0.000
112	A	65	LEU	0	-0.026	-0.165	32.380	0.010	0.010	0.000	0.000	0.000	0.000
113	A	65	LEU	0	-0.033	0.116	30.502	0.000	0.000	0.000	0.000	0.000	0.000
114	A	66	GLY	0	-0.049	-0.085	32.384	0.002	0.002	0.000	0.000	0.000	0.000
115	A	67	PRO	0	-0.009	-0.025	29.129	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	68	PRO	0	-0.026	0.003	25.352	0.007	0.007	0.000	0.000	0.000	0.000
117	A	69	ASP	0	0.128	0.037	28.476	0.003	0.003	0.000	0.000	0.000	0.000
118	A	69	ASP	-1	-0.916	-0.819	30.709	-0.168	-0.168	0.000	0.000	0.000	0.000
119	A	70	SER	0	0.038	-0.085	27.102	0.008	0.008	0.000	0.000	0.000	0.000
120	A	70	SER	0	-0.075	0.042	26.544	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	71	VAL	0	0.076	-0.080	23.013	0.000	0.000	0.000	0.000	0.000	0.000
122	A	71	VAL	0	-0.103	0.101	20.920	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	72	VAL	0	0.062	-0.113	21.462	0.001	0.001	0.000	0.000	0.000	0.000
124	A	72	VAL	0	-0.090	0.113	20.555	0.003	0.003	0.000	0.000	0.000	0.000
125	A	73	ASP	0	0.109	-0.111	17.494	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	73	ASP	-1	-0.932	-0.819	15.309	-0.720	-0.720	0.000	0.000	0.000	0.000
127	A	74	VAL	0	0.039	-0.104	16.086	0.035	0.035	0.000	0.000	0.000	0.000
128	A	74	VAL	0	-0.079	0.117	15.142	0.003	0.003	0.000	0.000	0.000	0.000
129	A	75	GLY	0	0.033	-0.084	12.565	0.003	0.003	0.000	0.000	0.000	0.000
130	A	76	ASN	0	0.045	0.030	8.482	0.177	0.177	0.000	0.000	0.000	0.000
131	A	76	ASN	0	-0.083	0.059	7.610	0.034	0.034	0.000	0.000	0.000	0.000
132	A	77	THR	0	0.050	-0.065	7.553	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	77	THR	0	-0.067	0.035	8.693	0.054	0.054	0.000	0.000	0.000	0.000
134	A	78	GLU	0	0.107	-0.115	3.950	-0.005	0.023	0.000	0.000	-0.028	0.000
135	A	78	GLU	-1	-0.969	-0.831	2.476	-9.353	-6.331	2.111	-2.297	-2.836	-0.021
136	A	79	VAL	0	0.043	-0.133	4.874	0.288	0.339	-0.002	-0.002	-0.047	0.000
137	A	79	VAL	0	-0.069	0.138	8.862	0.021	0.021	0.000	0.000	0.000	0.000
138	A	80	THR	0	0.006	-0.093	8.271	-0.096	-0.096	0.000	0.000	0.000	0.000
139	A	80	THR	0	0.015	0.072	7.909	0.002	0.002	0.000	0.000	0.000	0.000
140	A	81	GLU	0	0.119	-0.062	9.617	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	81	GLU	-1	-0.915	-0.841	13.490	-0.386	-0.386	0.000	0.000	0.000	0.000
142	A	82	GLU	0	0.067	-0.116	13.234	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	82	GLU	-1	-0.991	-0.860	13.042	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	83	ILE	0	0.180	-0.069	12.250	0.046	0.046	0.000	0.000	0.000	0.000
145	A	83	ILE	0	-0.116	0.084	9.950	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	84	PHE	0	0.076	-0.085	13.224	0.006	0.006	0.000	0.000	0.000	0.000
147	A	84	PHE	0	-0.108	0.069	12.870	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	85	LEU	0	0.057	-0.117	14.406	0.002	0.002	0.000	0.000	0.000	0.000
149	A	85	LEU	0	-0.072	0.110	17.186	0.009	0.009	0.000	0.000	0.000	0.000
150	A	86	GLU	0	0.092	-0.126	17.053	0.022	0.022	0.000	0.000	0.000	0.000
151	A	86	GLU	-1	-0.998	-0.830	16.732	-0.157	-0.157	0.000	0.000	0.000	0.000
152	A	87	TYR	0	0.055	-0.066	16.397	0.039	0.039	0.000	0.000	0.000	0.000
153	A	87	TYR	0	-0.077	0.077	15.812	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	88	LEU	0	0.033	-0.135	17.708	0.014	0.014	0.000	0.000	0.000	0.000
155	A	88	LEU	0	-0.066	0.095	18.029	0.004	0.004	0.000	0.000	0.000	0.000
156	A	89	SER	0	0.059	-0.080	20.106	0.011	0.011	0.000	0.000	0.000	0.000
157	A	89	SER	0	-0.046	0.070	22.031	0.007	0.007	0.000	0.000	0.000	0.000
158	A	90	SER	0	0.048	-0.065	21.236	0.021	0.021	0.000	0.000	0.000	0.000
159	A	90	SER	0	-0.049	0.078	20.794	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	91	LEU	0	0.022	-0.116	21.829	0.020	0.020	0.000	0.000	0.000	0.000
161	A	91	LEU	0	-0.075	0.097	20.211	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	92	GLY	0	-0.029	-0.103	23.380	0.012	0.012	0.000	0.000	0.000	0.000
163	A	93	GLU	0	0.024	-0.034	25.806	0.012	0.012	0.000	0.000	0.000	0.000
164	A	93	GLU	-1	-0.935	-0.806	25.629	-0.134	-0.134	0.000	0.000	0.000	0.000
165	A	94	SER	0	-0.034	-0.094	26.754	0.018	0.018	0.000	0.000	0.000	0.000
166	A	94	SER	0	-0.097	0.027	25.182	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	95	LEU	0	0.072	-0.113	26.568	0.016	0.016	0.000	0.000	0.000	0.000
168	A	95	LEU	0	-0.051	0.106	25.397	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	96	PHE	0	0.028	-0.058	26.283	0.005	0.005	0.000	0.000	0.000	0.000
170	A	96	PHE	0	-0.119	0.075	24.149	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	97	ARG	0	0.228	-0.094	27.657	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	97	ARG	1	0.758	1.055	29.981	0.123	0.123	0.000	0.000	0.000	0.000
173	A	98	GLY	0	0.021	-0.106	30.443	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	99	GLU	0	0.029	-0.007	32.625	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	99	GLU	-1	-0.950	-0.867	34.171	-0.120	-0.120	0.000	0.000	0.000	0.000
176	A	100	ALA	0	0.118	-0.098	31.959	0.008	0.008	0.000	0.000	0.000	0.000
177	A	100	ALA	0	-0.076	0.121	31.139	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	101	TYR	0	0.101	-0.072	32.265	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	101	TYR	0	-0.121	0.079	31.131	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	102	ASN	0	0.075	-0.089	33.042	0.011	0.011	0.000	0.000	0.000	0.000
181	A	102	ASN	0	-0.081	0.074	34.401	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	103	LEU	0	0.111	-0.099	33.704	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	103	LEU	0	-0.099	0.109	35.095	0.001	0.001	0.000	0.000	0.000	0.000
184	A	104	PHE	0	-0.048	-0.152	34.438	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	104	PHE	0	-0.083	0.087	36.602	0.002	0.002	0.000	0.000	0.000	0.000
186	A	105	GLU	0	0.081	-0.088	32.745	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	105	GLU	-1	-0.983	-0.856	33.532	-0.132	-0.132	0.000	0.000	0.000	0.000
188	A	106	HIS	0	0.102	-0.109	29.966	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	106	HIS	0	-0.129	0.110	27.693	0.001	0.001	0.000	0.000	0.000	0.000
190	A	107	ASN	0	0.177	-0.018	30.000	0.008	0.008	0.000	0.000	0.000	0.000
191	A	107	ASN	0	-0.119	0.026	29.652	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	108	CYS	0	0.155	-0.105	27.404	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	108	CYS	0	-0.120	0.113	27.554	0.007	0.007	0.000	0.000	0.000	0.000
194	A	109	ASN	0	0.076	-0.082	25.616	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	109	ASN	0	-0.085	0.074	26.909	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	110	THR	0	0.015	-0.096	24.946	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	110	THR	0	0.006	0.108	26.421	0.003	0.003	0.000	0.000	0.000	0.000
198	A	111	PHE	0	0.166	-0.034	23.771	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	111	PHE	0	-0.091	0.092	21.252	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	112	SER	0	0.041	-0.095	21.021	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	112	SER	0	-0.047	0.070	21.701	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	113	ASN	0	0.094	-0.066	19.938	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	113	ASN	0	-0.052	0.077	22.348	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	114	GLU	0	0.049	-0.143	19.807	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	114	GLU	-1	-0.937	-0.817	21.036	-0.274	-0.274	0.000	0.000	0.000	0.000
206	A	115	VAL	0	0.115	-0.076	17.605	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	115	VAL	0	-0.096	0.098	16.622	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	116	ALA	0	0.075	-0.115	15.705	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	116	ALA	0	-0.071	0.099	17.153	0.007	0.007	0.000	0.000	0.000	0.000
210	A	117	GLN	0	0.076	-0.091	14.826	-0.114	-0.114	0.000	0.000	0.000	0.000
211	A	117	GLN	0	-0.084	0.094	17.812	0.034	0.034	0.000	0.000	0.000	0.000
212	A	118	PHE	0	0.084	-0.070	14.712	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	118	PHE	0	-0.091	0.087	13.418	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	119	LEU	0	0.050	-0.101	11.262	-0.082	-0.082	0.000	0.000	0.000	0.000
215	A	119	LEU	0	-0.098	0.083	11.323	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	120	THR	0	-0.026	-0.086	10.009	-0.274	-0.274	0.000	0.000	0.000	0.000
217	A	120	THR	0	-0.063	0.049	11.110	0.044	0.044	0.000	0.000	0.000	0.000
218	A	121	GLY	0	0.034	-0.066	11.818	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	122	ARG	0	0.000	-0.036	14.239	0.076	0.076	0.000	0.000	0.000	0.000
220	A	122	ARG	1	0.812	1.015	13.061	0.805	0.805	0.000	0.000	0.000	0.000
221	A	123	LYS	0	0.099	-0.041	16.789	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	123	LYS	1	0.893	1.064	21.082	0.304	0.304	0.000	0.000	0.000	0.000
223	A	124	ILE	0	0.019	-0.106	20.165	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	124	ILE	0	-0.072	0.093	20.187	0.001	0.001	0.000	0.000	0.000	0.000
225	A	125	PRO	0	-0.030	-0.138	21.899	0.018	0.018	0.000	0.000	0.000	0.000
226	A	126	SER	0	0.105	0.050	25.090	0.003	0.003	0.000	0.000	0.000	0.000
227	A	126	SER	0	-0.031	0.077	28.192	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	127	TYR	0	0.090	-0.061	28.101	0.010	0.010	0.000	0.000	0.000	0.000
229	A	127	TYR	0	-0.094	0.082	27.313	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	128	ILE	0	0.027	-0.119	27.785	0.019	0.019	0.000	0.000	0.000	0.000
231	A	128	ILE	0	-0.095	0.080	25.481	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	129	THR	0	0.056	-0.114	27.978	0.014	0.014	0.000	0.000	0.000	0.000
233	A	129	THR	0	-0.033	0.067	25.906	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	130	ASP	0	0.073	-0.056	28.981	0.007	0.007	0.000	0.000	0.000	0.000
235	A	130	ASP	-1	-0.930	-0.815	30.363	-0.211	-0.211	0.000	0.000	0.000	0.000
236	A	131	LEU	0	0.079	-0.097	32.193	0.014	0.014	0.000	0.000	0.000	0.000
237	A	131	LEU	0	-0.079	0.115	32.914	0.000	0.000	0.000	0.000	0.000	0.000
238	A	132	PRO	0	0.043	-0.097	32.816	0.012	0.012	0.000	0.000	0.000	0.000
239	A	133	SER	0	0.058	0.008	35.276	0.011	0.011	0.000	0.000	0.000	0.000
240	A	133	SER	0	-0.034	0.082	35.308	0.000	0.000	0.000	0.000	0.000	0.000
241	A	134	GLU	0	0.038	-0.115	36.716	0.010	0.010	0.000	0.000	0.000	0.000
242	A	134	GLU	-1	-0.875	-0.787	35.882	-0.145	-0.145	0.000	0.000	0.000	0.000
243	A	135	VAL	0	0.084	-0.088	38.510	0.008	0.008	0.000	0.000	0.000	0.000
244	A	135	VAL	0	-0.082	0.101	38.382	0.001	0.001	0.000	0.000	0.000	0.000
245	A	136	LEU	0	0.050	-0.110	39.813	0.008	0.008	0.000	0.000	0.000	0.000
246	A	136	LEU	0	-0.017	0.134	38.412	0.000	0.000	0.000	0.000	0.000	0.000
247	A	137	SER	0	-0.020	-0.069	41.244	0.008	0.008	0.000	0.000	0.000	0.000
248	A	137	SER	0	-0.084	0.048	40.452	0.000	0.000	0.000	0.000	0.000	0.000
249	A	138	THR	0	-0.084	-0.134	43.017	0.001	0.001	0.000	0.000	0.000	0.000
250	A	138	THR	0	0.016	0.081	43.360	0.002	0.002	0.000	0.000	0.000	0.000
251	A	139	PRO	0	0.068	-0.076	45.807	0.000	0.000	0.000	0.000	0.000	0.000
252	A	140	PHE	0	0.147	0.046	47.122	0.003	0.003	0.000	0.000	0.000	0.000
253	A	140	PHE	0	-0.085	0.090	43.721	0.000	0.000	0.000	0.000	0.000	0.000
254	A	141	GLY	0	-0.005	-0.119	44.038	0.001	0.001	0.000	0.000	0.000	0.000
255	A	142	GLN	0	0.096	-0.009	44.844	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	142	GLN	0	-0.152	0.064	44.372	0.004	0.004	0.000	0.000	0.000	0.000
257	A	143	ALA	0	0.080	-0.086	47.077	0.001	0.001	0.000	0.000	0.000	0.000
258	A	143	ALA	0	-0.097	0.092	49.836	0.001	0.001	0.000	0.000	0.000	0.000
259	A	144	LEU	0	0.019	-0.112	46.606	0.004	0.004	0.000	0.000	0.000	0.000
260	A	144	LEU	0	-0.092	0.092	45.876	0.000	0.000	0.000	0.000	0.000	0.000
261	A	145	ARG	0	0.084	-0.061	44.033	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	145	ARG	1	0.825	1.037	39.657	0.113	0.113	0.000	0.000	0.000	0.000
263	A	146	PRO	0	0.028	-0.116	44.040	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	147	PHE	0	0.133	0.051	45.280	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	147	PHE	0	-0.095	0.069	45.405	0.000	0.000	0.000	0.000	0.000	0.000
266	A	148	LEU	0	0.063	-0.098	42.123	0.000	0.000	0.000	0.000	0.000	0.000
267	A	148	LEU	0	-0.098	0.073	41.069	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	149	ASP	0	0.091	-0.092	40.313	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	149	ASP	-1	-0.894	-0.811	39.979	-0.113	-0.113	0.000	0.000	0.000	0.000
270	A	150	SER	0	0.012	-0.111	40.888	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	150	SER	0	-0.091	0.057	44.144	0.003	0.003	0.000	0.000	0.000	0.000
272	A	151	ILE	0	-0.001	-0.108	40.266	0.003	0.003	0.000	0.000	0.000	0.000
273	A	151	ILE	0	-0.118	0.086	38.282	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	152	GLN	0	0.068	-0.094	36.725	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	152	GLN	0	-0.061	0.094	36.434	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	153	ILE	0	0.074	-0.117	34.615	0.008	0.008	0.000	0.000	0.000	0.000
277	A	153	ILE	0	-0.079	0.105	33.489	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	154	GLN	0	0.141	-0.124	32.720	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	154	GLN	0	-0.077	0.150	30.520	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	155	PRO	0	-0.047	-0.107	30.703	0.010	0.010	0.000	0.000	0.000	0.000
281	A	156	PRO	0	-0.001	-0.007	32.215	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	157	GLY	0	0.032	-0.004	31.954	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	158	GLY	0	0.012	0.020	28.744	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	159	ASN	0	0.024	0.003	27.904	0.012	0.012	0.000	0.000	0.000	0.000
285	A	159	ASN	0	-0.100	0.075	27.048	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	160	SER	0	0.085	-0.084	27.154	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	160	SER	0	-0.026	0.076	29.098	0.006	0.006	0.000	0.000	0.000	0.000
288	A	161	VAL	0	-0.077	-0.109	23.871	0.018	0.018	0.000	0.000	0.000	0.000
289	A	161	VAL	0	0.046	0.041	21.749	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)