FMO DATABASE

FMODB ID: 2J35R

Calculation Name: 2WFM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WFM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SE93

Base Structure: X-ray

Registration Date: 2023-09-19

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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3537014.337983
FMO2-HF: Nuclear repulsion	3432772.343091
FMO2-HF: Total energy	-104241.994892
FMO2-MP2: Total energy	-104533.09212

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
2.323	4.675	0.046	-0.857	-1.542	0.003

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.014

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	11	LYS	1	0.934	0.973	2.813	2.187	4.399	0.048	-0.838	-1.422	0.003
4	A	12	HIS	0	0.063	0.044	6.088	0.527	0.527	0.000	0.000	0.000	0.000
5	A	13	PHE	0	0.021	0.002	8.375	-0.169	-0.169	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.018	0.008	12.173	0.135	0.135	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.029	-0.016	15.344	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.031	0.000	18.316	0.040	0.040	0.000	0.000	0.000	0.000
9	A	17	HIS	0	-0.023	-0.007	21.599	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.064	0.019	24.896	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.005	0.009	27.871	0.014	0.014	0.000	0.000	0.000	0.000
12	A	20	CYS	0	-0.008	0.011	31.451	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	21	LEU	0	0.002	0.021	28.302	0.007	0.007	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.047	-0.004	27.901	0.005	0.005	0.000	0.000	0.000	0.000
15	A	23	ALA	0	0.027	0.003	23.538	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	24	TRP	0	0.041	0.012	23.842	0.005	0.005	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.027	0.009	23.767	0.006	0.006	0.000	0.000	0.000	0.000
18	A	26	TRP	0	-0.014	-0.019	19.887	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	27	TYR	0	-0.058	-0.041	20.645	0.029	0.029	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.892	0.956	21.559	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	29	LEU	0	0.015	0.006	15.692	0.015	0.015	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.872	0.923	16.348	-0.387	-0.387	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.073	0.029	15.334	0.054	0.054	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.051	-0.016	15.135	0.060	0.060	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.008	-0.011	11.274	0.012	0.012	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.828	-0.904	10.441	0.607	0.607	0.000	0.000	0.000	0.000
27	A	35	SER	0	-0.045	-0.014	11.142	0.212	0.212	0.000	0.000	0.000	0.000
28	A	36	ALA	0	-0.091	-0.035	8.525	0.104	0.104	0.000	0.000	0.000	0.000
29	A	37	GLY	0	0.010	0.013	6.876	0.094	0.094	0.000	0.000	0.000	0.000
30	A	38	HIS	0	0.012	0.015	4.559	0.882	0.990	-0.001	-0.017	-0.090	0.000
31	A	39	LYS	1	1.003	1.008	8.472	-0.770	-0.770	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.028	-0.015	10.903	-0.237	-0.237	0.000	0.000	0.000	0.000
33	A	41	THR	0	-0.024	-0.027	14.069	0.090	0.090	0.000	0.000	0.000	0.000
34	A	42	ALA	0	-0.033	-0.020	17.023	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.002	0.007	19.999	0.026	0.026	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.842	-0.919	22.444	0.073	0.073	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.005	-0.005	24.631	0.004	0.004	0.000	0.000	0.000	0.000
38	A	46	SER	0	-0.027	-0.040	27.596	0.015	0.015	0.000	0.000	0.000	0.000
39	A	47	ALA	0	-0.066	-0.033	31.024	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	48	ALA	0	-0.008	0.017	29.743	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.052	0.019	29.725	0.012	0.012	0.000	0.000	0.000	0.000
42	A	50	ILE	0	-0.041	-0.008	29.065	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.015	0.025	29.199	0.003	0.003	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.015	-0.002	31.491	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.931	0.991	33.525	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	54	ARG	1	0.866	0.910	35.795	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	55	LEU	0	0.052	0.017	36.226	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.869	-0.920	38.213	0.014	0.014	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.870	-0.932	38.008	0.037	0.037	0.000	0.000	0.000	0.000
50	A	58	ILE	0	-0.051	-0.024	34.018	0.000	0.000	0.000	0.000	0.000	0.000
51	A	59	HIS	0	0.029	0.005	37.187	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	60	THR	0	-0.011	0.008	34.831	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.038	0.003	27.661	0.005	0.005	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.938	0.954	28.489	0.067	0.067	0.000	0.000	0.000	0.000
55	A	63	ASP	-1	-0.856	-0.922	30.060	0.001	0.001	0.000	0.000	0.000	0.000
56	A	64	TYR	0	-0.037	-0.017	29.262	0.013	0.013	0.000	0.000	0.000	0.000
57	A	65	SER	0	0.011	-0.010	26.044	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	GLU	-1	-0.874	-0.932	25.735	0.013	0.013	0.000	0.000	0.000	0.000
59	A	67	PRO	0	0.012	0.019	25.514	0.008	0.008	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.046	-0.017	19.194	0.015	0.015	0.000	0.000	0.000	0.000
61	A	69	MET	0	-0.051	-0.030	21.074	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.891	-0.941	22.240	0.094	0.094	0.000	0.000	0.000	0.000
63	A	71	VAL	0	-0.031	-0.014	17.344	0.030	0.030	0.000	0.000	0.000	0.000
64	A	72	MET	0	-0.066	-0.034	15.818	0.025	0.025	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.017	-0.002	18.078	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.086	-0.032	18.633	0.035	0.035	0.000	0.000	0.000	0.000
67	A	75	ILE	0	-0.038	-0.011	12.768	0.075	0.075	0.000	0.000	0.000	0.000
68	A	76	PRO	0	0.037	0.026	12.780	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	77	PRO	0	-0.007	-0.027	13.840	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.890	-0.936	10.263	0.394	0.394	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.996	-0.988	9.030	0.833	0.833	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.872	0.926	8.725	0.656	0.656	0.000	0.000	0.000	0.000
73	A	81	VAL	0	-0.027	-0.002	8.888	0.093	0.093	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.032	-0.009	8.647	-0.174	-0.174	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.002	0.005	11.380	0.129	0.129	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.016	0.014	15.219	-0.067	-0.067	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.016	0.012	17.355	0.058	0.058	0.000	0.000	0.000	0.000
78	A	86	HIS	0	0.002	0.018	21.079	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.090	0.054	23.875	0.021	0.021	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.019	-0.026	26.893	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.037	0.024	24.573	0.001	0.001	0.000	0.000	0.000	0.000
82	A	90	GLY	0	-0.033	-0.013	23.380	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	91	MET	0	-0.001	-0.003	24.337	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	92	SER	0	-0.008	-0.003	24.114	0.000	0.000	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.007	0.007	18.954	0.003	0.003	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.043	0.013	21.414	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	95	LEU	0	0.000	-0.004	23.676	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	96	ALA	0	0.039	0.025	19.514	0.006	0.006	0.000	0.000	0.000	0.000
89	A	97	MET	0	-0.062	-0.021	18.663	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.753	-0.874	20.450	-0.222	-0.222	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.094	-0.055	22.944	0.007	0.007	0.000	0.000	0.000	0.000
92	A	100	TYR	0	0.023	-0.002	18.274	0.021	0.021	0.000	0.000	0.000	0.000
93	A	101	PRO	0	0.027	0.035	17.596	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.887	-0.973	15.781	-0.304	-0.304	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.830	0.922	13.745	0.004	0.004	0.000	0.000	0.000	0.000
96	A	104	ILE	0	0.022	0.030	12.805	0.023	0.023	0.000	0.000	0.000	0.000
97	A	105	SER	0	-0.057	-0.028	8.208	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	106	VAL	0	-0.042	-0.028	10.739	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.032	0.021	13.075	0.056	0.056	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.030	-0.032	14.170	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	109	PHE	0	0.016	-0.005	17.155	0.062	0.062	0.000	0.000	0.000	0.000
102	A	110	MET	0	0.019	0.005	20.223	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	111	SER	0	0.051	0.000	21.965	0.028	0.028	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.037	-0.010	24.158	0.022	0.022	0.000	0.000	0.000	0.000
105	A	113	MET	0	-0.019	0.014	26.067	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.005	0.011	22.038	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.013	-0.008	24.853	0.005	0.005	0.000	0.000	0.000	0.000
108	A	116	ASP	-1	-0.737	-0.872	26.450	-0.250	-0.250	0.000	0.000	0.000	0.000
109	A	117	PRO	0	0.004	0.009	26.527	0.020	0.020	0.000	0.000	0.000	0.000
110	A	118	ASN	0	-0.040	-0.015	29.256	0.021	0.021	0.000	0.000	0.000	0.000
111	A	119	HIS	1	0.812	0.913	32.160	0.185	0.185	0.000	0.000	0.000	0.000
112	A	120	SER	0	0.031	0.018	32.953	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.025	-0.001	30.060	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	122	THR	0	0.046	0.027	33.070	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	123	TYR	0	0.011	0.022	33.731	0.004	0.004	0.000	0.000	0.000	0.000
116	A	124	PRO	0	0.018	0.000	31.130	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.012	-0.003	31.503	0.002	0.002	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.920	-0.964	35.987	-0.095	-0.095	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.905	0.947	35.611	0.133	0.133	0.000	0.000	0.000	0.000
120	A	128	TYR	0	-0.072	-0.116	34.226	0.002	0.002	0.000	0.000	0.000	0.000
121	A	129	ASN	0	-0.022	-0.015	37.052	0.004	0.004	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.943	-0.966	40.375	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.878	0.943	36.792	0.136	0.136	0.000	0.000	0.000	0.000
124	A	132	CYS	0	-0.058	-0.005	37.182	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.038	0.027	40.639	0.002	0.002	0.000	0.000	0.000	0.000
126	A	134	ALA	0	0.001	-0.013	42.882	0.000	0.000	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.889	-0.939	44.947	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	136	MET	0	-0.026	-0.004	38.737	0.002	0.002	0.000	0.000	0.000	0.000
129	A	137	MET	0	0.013	0.009	37.100	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.026	0.004	41.009	0.005	0.005	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.776	-0.897	42.936	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.026	-0.013	40.439	0.005	0.005	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.062	-0.016	42.586	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	PHE	0	0.024	-0.010	40.221	0.000	0.000	0.000	0.000	0.000	0.000
135	A	143	SER	0	-0.023	-0.011	44.176	0.003	0.003	0.000	0.000	0.000	0.000
136	A	144	THR	0	0.005	-0.010	44.619	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	TYR	0	-0.021	-0.015	38.732	0.002	0.002	0.000	0.000	0.000	0.000
138	A	146	GLY	0	0.036	0.019	44.406	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	147	ASN	0	-0.044	-0.007	45.224	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.028	0.006	47.610	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.891	-0.961	49.591	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	150	ASN	0	-0.126	-0.071	44.241	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.041	0.066	44.846	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.036	0.003	41.955	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	153	MET	0	-0.023	-0.023	41.014	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.046	-0.005	39.829	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.005	-0.015	36.822	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	156	ILE	0	0.021	0.005	39.009	0.004	0.004	0.000	0.000	0.000	0.000
149	A	157	LEU	0	0.037	0.008	33.991	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	158	GLY	0	0.046	0.034	38.723	0.006	0.006	0.000	0.000	0.000	0.000
151	A	159	PRO	0	0.021	-0.009	39.858	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	160	GLN	0	0.003	-0.002	40.163	0.001	0.001	0.000	0.000	0.000	0.000
153	A	161	PHE	0	0.005	0.004	35.662	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	162	MET	0	-0.005	-0.003	34.620	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.003	-0.003	35.866	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.029	-0.016	37.288	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.807	0.875	36.416	0.053	0.053	0.000	0.000	0.000	0.000
158	A	166	MET	0	-0.049	-0.003	31.581	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.026	-0.012	30.337	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	168	GLN	0	-0.003	0.020	32.936	0.010	0.010	0.000	0.000	0.000	0.000
161	A	169	ASN	0	-0.075	-0.040	30.237	0.009	0.009	0.000	0.000	0.000	0.000
162	A	170	CYS	0	-0.115	-0.045	29.721	0.003	0.003	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.014	0.005	30.884	0.004	0.004	0.000	0.000	0.000	0.000
164	A	172	VAL	0	0.059	0.005	33.021	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.890	-0.950	32.737	0.046	0.046	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.809	-0.896	29.087	0.043	0.043	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.015	0.004	31.902	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.933	-0.976	34.708	0.032	0.032	0.000	0.000	0.000	0.000
169	A	177	LEU	0	0.006	0.004	29.452	0.004	0.004	0.000	0.000	0.000	0.000
170	A	178	ALA	0	-0.014	-0.022	32.560	0.002	0.002	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.905	0.949	33.752	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	180	MET	0	-0.058	-0.014	36.206	0.003	0.003	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.042	-0.017	31.123	0.006	0.006	0.000	0.000	0.000	0.000
174	A	182	THR	0	-0.101	-0.032	34.095	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.827	0.899	33.809	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.000	-0.011	36.368	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.035	0.023	35.251	0.003	0.003	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.016	-0.028	34.894	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.009	-0.001	33.311	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	188	PHE	0	-0.015	-0.006	33.365	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	189	PHE	0	0.028	0.029	36.453	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	190	GLN	0	0.099	0.039	38.060	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	191	ASP	-1	-0.860	-0.931	35.240	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	192	LEU	0	0.028	-0.001	31.964	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	193	ALA	0	-0.042	-0.028	35.642	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.845	0.926	38.383	0.049	0.049	0.000	0.000	0.000	0.000
187	A	195	ALA	0	-0.017	0.020	33.340	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.937	0.965	31.713	0.103	0.103	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.909	0.958	31.943	0.161	0.161	0.000	0.000	0.000	0.000
190	A	198	PHE	0	-0.004	-0.009	26.663	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.017	-0.012	27.180	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	200	THR	0	0.012	-0.019	26.125	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.910	-0.950	24.774	-0.249	-0.249	0.000	0.000	0.000	0.000
194	A	202	ARG	1	0.847	0.931	22.879	0.174	0.174	0.000	0.000	0.000	0.000
195	A	203	TYR	0	0.009	-0.001	21.734	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	204	GLY	0	-0.074	-0.044	21.590	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.060	-0.019	20.130	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	206	VAL	0	-0.034	-0.007	15.827	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	207	LYS	1	0.932	0.977	11.427	1.267	1.267	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.914	0.960	16.243	0.406	0.406	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.017	-0.016	15.827	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	210	TYR	0	-0.015	-0.019	17.859	0.050	0.050	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.012	-0.008	16.664	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	212	PHE	0	-0.004	-0.031	20.783	0.026	0.026	0.000	0.000	0.000	0.000
205	A	213	CYS	0	-0.007	0.031	23.989	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	214	ASN	0	-0.022	-0.028	26.121	0.003	0.003	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.884	-0.928	29.017	-0.090	-0.090	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.779	-0.893	29.115	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.933	0.956	31.164	0.063	0.063	0.000	0.000	0.000	0.000
210	A	218	SER	0	-0.063	-0.016	32.267	0.006	0.006	0.000	0.000	0.000	0.000
211	A	219	PHE	0	-0.017	0.036	28.448	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	220	PRO	0	0.101	0.058	31.208	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.073	0.037	28.981	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.929	-0.976	30.963	-0.145	-0.145	0.000	0.000	0.000	0.000
215	A	223	PHE	0	-0.011	0.008	31.918	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	224	GLN	0	-0.023	-0.012	26.838	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.959	0.972	27.979	0.172	0.172	0.000	0.000	0.000	0.000
218	A	226	TRP	0	0.060	0.049	29.559	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	227	PHE	0	0.003	0.009	27.218	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.022	-0.010	24.506	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.970	-0.988	26.771	-0.233	-0.233	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.109	-0.065	29.835	0.002	0.002	0.000	0.000	0.000	0.000
223	A	231	VAL	0	-0.032	0.001	25.433	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	GLY	0	0.009	0.019	25.261	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	233	ALA	0	-0.030	-0.038	20.188	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	234	ASP	-1	-0.871	-0.939	17.047	-0.647	-0.647	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.894	0.943	12.055	1.156	1.156	0.000	0.000	0.000	0.000
228	A	236	VAL	0	0.018	0.012	17.958	0.027	0.027	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.846	0.929	14.467	0.660	0.660	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.908	-0.945	19.912	-0.219	-0.219	0.000	0.000	0.000	0.000
231	A	239	ILE	0	0.013	0.008	19.885	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.907	0.939	23.520	0.213	0.213	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.850	-0.928	26.593	-0.091	-0.091	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.031	0.014	24.613	0.014	0.014	0.000	0.000	0.000	0.000
235	A	243	ASP	-1	-0.750	-0.828	26.757	-0.069	-0.069	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.020	0.003	27.658	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	245	MET	0	-0.049	-0.013	26.672	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	246	GLY	0	0.130	0.061	23.966	0.009	0.009	0.000	0.000	0.000	0.000
239	A	247	MET	0	-0.080	-0.027	21.160	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.063	-0.032	22.377	0.028	0.028	0.000	0.000	0.000	0.000
241	A	249	SER	0	0.009	-0.054	25.451	0.006	0.006	0.000	0.000	0.000	0.000
242	A	250	GLN	0	-0.031	-0.022	22.974	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	251	PRO	0	0.026	0.026	20.312	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	252	ARG	1	0.961	0.959	17.950	-0.082	-0.082	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.850	-0.914	17.421	-0.238	-0.238	0.000	0.000	0.000	0.000
246	A	254	VAL	0	0.025	0.013	17.087	-0.060	-0.060	0.000	0.000	0.000	0.000
247	A	255	CYS	0	-0.072	-0.032	13.325	-0.056	-0.056	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.922	0.956	13.071	0.094	0.094	0.000	0.000	0.000	0.000
249	A	257	CYS	0	0.017	0.019	13.337	-0.103	-0.103	0.000	0.000	0.000	0.000
250	A	258	LEU	0	-0.001	-0.005	12.003	-0.103	-0.103	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.013	-0.014	7.921	-0.095	-0.095	0.000	0.000	0.000	0.000
252	A	260	ASP	-1	-0.861	-0.923	8.683	-1.018	-1.018	0.000	0.000	0.000	0.000
253	A	261	ILE	0	-0.116	-0.067	10.562	-0.163	-0.163	0.000	0.000	0.000	0.000
254	A	262	SER	0	-0.045	-0.023	6.951	0.072	0.072	0.000	0.000	0.000	0.000
255	A	263	ASP	-1	-0.987	-0.978	5.077	-3.175	-3.143	-0.001	-0.002	-0.030	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)