FMO DATABASE

FMODB ID: KGKN3

Calculation Name: 2B6P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B6P

Chain ID: A

ChEMBL ID:

UniProt ID: Q6J8I9

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3187260.59733
FMO2-HF: Nuclear repulsion	3090040.658412
FMO2-HF: Total energy	-97219.938918
FMO2-MP2: Total energy	-97507.156477

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:TRP)

Summations of interaction energy for fragment #1(A:2:TRP)

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.
-18.845	-6.467	11.73	-6.713	-17.391	0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.070

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	LEU	0	0.039	0.017	2.674	-1.883	0.748	0.186	-1.234	-1.583	-0.001
4	A	5	ARG	1	0.906	0.950	3.540	-1.746	-0.536	0.027	-0.414	-0.823	-0.002
5	A	6	SER	0	0.017	0.013	2.101	-0.773	0.459	2.618	-1.217	-2.632	-0.001
6	A	7	ALA	0	0.068	0.020	3.364	0.958	1.329	0.040	0.092	-0.502	-0.001
7	A	8	SER	0	-0.007	-0.001	5.938	0.244	0.244	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.029	0.026	2.606	-4.039	-0.707	0.666	-0.844	-3.154	0.000
9	A	10	TRP	0	0.067	0.019	2.245	-10.213	-7.426	7.032	-2.759	-7.059	0.031
10	A	11	ARG	1	0.966	0.977	7.219	-0.693	-0.693	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.009	0.023	8.199	-0.146	-0.146	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.023	0.017	6.798	-0.165	-0.165	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.035	-0.025	10.506	-0.202	-0.202	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.023	0.012	12.797	-0.098	-0.098	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.705	-0.811	12.795	0.207	0.207	0.000	0.000	0.000	0.000
16	A	17	PHE	0	-0.015	0.026	14.800	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.015	-0.009	16.340	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.013	0.014	18.078	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.005	-0.025	18.295	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.026	0.002	20.850	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.017	-0.011	21.896	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.008	0.002	23.373	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.023	-0.009	24.429	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.011	0.010	26.620	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.010	-0.011	27.063	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.031	0.028	29.059	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.020	-0.011	29.157	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.023	0.016	32.194	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.010	0.008	33.703	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.067	-0.047	34.049	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.059	-0.009	34.905	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.820	0.897	38.168	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	34	TRP	0	0.008	-0.007	41.617	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.064	0.013	44.023	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.009	0.008	44.285	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.041	0.012	43.794	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.010	0.004	43.918	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.056	0.021	44.264	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	HIS	0	0.004	0.018	40.015	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.032	0.005	38.975	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.006	-0.002	38.443	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.040	0.026	38.304	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.027	0.014	34.682	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.001	-0.004	34.114	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.019	0.010	33.391	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.005	0.014	32.972	0.005	0.005	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.011	-0.002	28.354	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.005	0.013	28.505	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.029	-0.001	28.632	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.002	0.025	27.333	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.007	-0.004	22.040	0.010	0.010	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.013	0.012	23.987	0.012	0.012	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.020	-0.029	25.065	0.007	0.007	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.023	-0.010	21.134	0.011	0.011	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.005	-0.008	20.158	0.020	0.020	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.002	0.005	20.574	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.015	0.005	21.154	0.006	0.006	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.021	-0.027	15.860	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.056	0.039	15.649	0.032	0.032	0.000	0.000	0.000	0.000
60	A	61	HIS	0	-0.020	-0.010	15.574	0.019	0.019	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.078	-0.032	12.056	0.032	0.032	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.067	-0.069	10.956	0.075	0.075	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.048	0.056	12.141	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.044	-0.012	14.808	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.041	0.022	13.671	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.035	-0.023	17.132	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.028	0.000	18.510	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.036	0.022	17.585	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.017	0.013	18.462	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.007	0.009	18.257	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.006	-0.008	13.466	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.007	-0.009	15.653	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.019	0.013	17.758	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.017	0.000	14.438	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.033	0.000	12.376	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.001	-0.002	14.872	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.025	0.020	18.115	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.090	-0.047	14.207	0.014	0.014	0.000	0.000	0.000	0.000
79	A	80	GLN	0	0.024	0.003	12.852	0.018	0.018	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.075	-0.016	9.181	0.054	0.054	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.050	0.042	5.621	0.231	0.231	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.029	-0.001	8.452	0.114	0.114	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.026	0.020	2.348	-0.720	-0.028	1.163	-0.324	-1.530	0.000
84	A	85	ARG	1	0.922	0.953	5.390	0.091	0.091	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.027	0.010	7.318	0.238	0.238	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.043	0.016	8.921	0.090	0.090	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.036	-0.019	6.196	0.289	0.289	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.020	-0.032	8.653	0.082	0.082	0.000	0.000	0.000	0.000
89	A	90	MET	0	-0.010	0.001	11.976	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.005	0.006	11.416	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.005	0.003	12.321	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.014	-0.038	14.054	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.024	-0.009	16.694	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.001	-0.006	14.489	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.022	0.012	17.839	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.002	-0.003	19.438	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.017	-0.015	21.474	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.021	0.014	21.138	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.016	0.010	23.086	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.007	-0.012	25.356	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.002	0.002	25.898	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.008	0.006	25.951	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.003	0.015	28.579	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.007	-0.024	30.912	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.099	-0.062	31.073	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.004	0.008	32.266	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.033	0.007	34.779	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.076	0.028	36.950	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.036	0.000	39.984	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.015	0.024	41.190	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.005	-0.010	39.868	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.854	0.927	36.306	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.049	0.036	37.128	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.032	-0.020	36.339	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.016	-0.003	31.229	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.034	0.022	32.770	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.001	0.013	31.152	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.037	0.008	30.571	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.004	-0.012	33.601	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.029	-0.010	35.661	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.061	0.031	38.771	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.001	-0.018	42.270	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.006	0.021	44.660	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.066	-0.032	40.243	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.018	-0.006	41.229	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.078	0.023	35.364	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.025	0.026	36.367	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.073	0.051	37.375	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.038	0.022	36.217	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.026	-0.028	31.731	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.018	0.009	33.181	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.016	0.010	35.056	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.733	-0.851	30.558	0.038	0.038	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.015	0.014	30.317	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.040	0.008	30.867	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.071	-0.029	31.485	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.001	-0.018	25.820	0.007	0.007	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.003	0.033	27.318	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.046	-0.027	28.516	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.007	0.013	24.065	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.011	-0.003	22.447	0.008	0.008	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.002	0.018	24.187	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.017	-0.001	26.264	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.016	0.007	20.633	0.007	0.007	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.005	-0.009	18.626	0.008	0.008	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.030	0.017	22.462	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.114	-0.074	24.305	0.006	0.006	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.056	-0.047	17.248	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.781	-0.816	19.545	0.127	0.127	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.827	-0.913	18.271	0.156	0.156	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.733	0.834	20.625	-0.103	-0.103	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.839	0.894	23.709	-0.103	-0.103	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.032	-0.014	26.047	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.093	0.061	27.789	0.005	0.005	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.895	0.925	29.393	-0.076	-0.076	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.060	0.029	25.600	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.004	0.027	29.425	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.012	-0.016	26.864	0.006	0.006	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.088	0.027	22.357	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.016	0.021	23.952	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.008	-0.001	25.278	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.016	0.014	27.719	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.037	0.009	23.459	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.011	0.008	26.777	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.025	-0.009	28.490	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.028	0.019	28.946	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.007	-0.004	26.531	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.021	-0.032	29.813	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.001	0.005	33.285	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.041	0.006	32.580	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	HIS	1	0.839	0.889	30.155	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.005	-0.011	34.926	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.011	0.018	37.243	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.091	0.021	36.051	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.082	-0.021	36.296	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.001	0.007	38.124	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.030	-0.003	38.728	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.029	-0.039	34.376	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.054	0.042	35.215	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.041	-0.020	33.208	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.016	0.010	29.904	0.004	0.004	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.107	-0.036	27.981	0.006	0.006	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.017	-0.002	22.733	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.059	0.036	22.027	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.026	0.015	20.437	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.818	0.914	22.517	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.005	-0.015	25.896	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.016	-0.021	21.492	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.016	0.019	24.156	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.024	0.014	25.654	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.005	0.032	28.039	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.020	-0.020	23.866	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.058	-0.021	26.765	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.055	-0.054	29.642	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.903	0.961	27.335	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.023	0.028	32.327	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.053	0.011	26.737	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.023	0.015	31.970	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.014	-0.019	34.093	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	HIS	0	0.039	0.022	26.822	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.053	0.022	28.961	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.014	0.011	29.181	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.039	-0.047	28.388	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	TRP	0	-0.037	-0.016	19.944	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.026	0.004	25.621	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.037	0.022	27.573	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.006	-0.010	25.467	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.002	0.005	21.990	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.022	0.015	24.387	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.014	0.009	27.211	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.023	-0.008	22.629	0.004	0.004	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.001	0.004	23.383	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.005	-0.013	24.408	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.020	0.002	26.389	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.043	-0.014	20.692	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.013	-0.019	23.184	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.009	0.005	25.241	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.030	-0.045	23.298	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.733	-0.875	19.954	0.081	0.081	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.042	-0.028	20.954	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.023	-0.003	26.159	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.017	-0.002	29.036	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.013	-0.005	26.157	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.004	0.024	25.570	0.007	0.007	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.764	0.861	18.744	-0.110	-0.110	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.019	-0.008	20.944	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.879	0.955	16.360	-0.074	-0.074	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.010	-0.030	18.579	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.042	0.000	18.253	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.060	0.026	17.198	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.812	-0.853	14.172	0.115	0.115	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.882	0.939	13.172	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.020	-0.021	13.222	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.008	-0.002	10.660	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.025	-0.011	9.078	-0.089	-0.089	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.040	-0.017	8.677	-0.149	-0.149	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.919	0.963	8.524	0.204	0.204	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.014	-0.022	4.746	-0.825	-0.780	-0.001	-0.006	-0.038	0.000
239	A	240	SER	0	-0.041	-0.025	4.409	0.244	0.322	-0.001	-0.007	-0.070	0.000
240	A	241	ARG	1	0.982	0.999	6.171	-0.755	-0.755	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.044	-0.024	7.747	0.506	0.506	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.040	0.013	9.564	-0.052	-0.052	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.911	-0.945	7.780	0.702	0.702	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.006	0.014	12.195	-0.105	-0.105	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.047	-0.027	15.385	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.090	0.038	18.877	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.057	-0.019	21.833	0.011	0.011	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.003	-0.002	23.978	0.011	0.011	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.888	-0.913	17.307	0.227	0.227	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.043	-0.025	20.633	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.035	-0.054	18.623	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.002	-0.008	21.535	0.011	0.011	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.909	-0.957	24.691	0.057	0.057	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.000	0.011	25.704	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.031	-0.009	27.682	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.926	-0.970	29.681	0.016	0.016	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.039	0.041	25.718	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.957	0.954	24.462	0.024	0.024	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.119	-0.081	20.813	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.008	0.023	21.567	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.058	0.050	19.115	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.077	-0.041	16.141	-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:TRP)