FMO DATABASE

FMODB ID: VKQ31

Calculation Name: 2ZOS-B-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2ZOS

Chain ID: B

ChEMBL ID:
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UniProt ID: O58690

Base Structure: X-ray

Registration Date: 2023-09-27

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3273141.061357
FMO2-HF: Nuclear repulsion	3175964.878938
FMO2-HF: Total energy	-97176.18242
FMO2-MP2: Total energy	-97463.139967

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-13.855	-7.048	9.077	-4.476	-11.41	-0.032

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : 0.004

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	B	3	ARG	1	0.910	0.943	2.619	-0.229	3.541	0.780	-2.061	-2.489	-0.013
4	B	4	LEU	0	-0.004	0.003	4.570	0.728	0.823	-0.001	-0.017	-0.078	0.000
5	B	5	ILE	0	0.023	0.005	7.852	0.211	0.211	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.042	-0.021	11.046	0.027	0.027	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.027	0.003	14.258	0.025	0.025	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.754	-0.879	17.418	-0.151	-0.151	0.000	0.000	0.000	0.000
9	B	9	ILE	0	-0.067	-0.042	21.113	-0.024	-0.024	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.769	-0.900	23.811	-0.161	-0.161	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.810	0.873	26.218	0.136	0.136	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.077	-0.044	21.414	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.057	-0.027	20.244	-0.024	-0.024	0.000	0.000	0.000	0.000
14	B	14	ILE	0	-0.032	-0.014	23.481	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	15	PRO	0	-0.003	0.011	27.027	0.015	0.015	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.010	0.004	30.309	0.015	0.015	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.004	-0.003	30.515	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.867	-0.927	30.866	-0.162	-0.162	0.000	0.000	0.000	0.000
19	B	19	PRO	0	0.053	0.012	26.552	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	20	ASP	-1	-0.851	-0.921	26.309	-0.247	-0.247	0.000	0.000	0.000	0.000
21	B	21	PRO	0	-0.046	-0.034	26.996	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	22	ALA	0	0.016	0.010	22.529	-0.015	-0.015	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.831	0.916	21.956	0.217	0.217	0.000	0.000	0.000	0.000
24	B	24	PRO	0	0.012	0.004	21.181	-0.043	-0.043	0.000	0.000	0.000	0.000
25	B	25	ILE	0	-0.017	-0.001	18.557	-0.041	-0.041	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.028	-0.018	17.506	-0.080	-0.080	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.784	-0.894	16.355	-0.689	-0.689	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.801	-0.891	15.584	-0.683	-0.683	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.012	-0.020	12.662	-0.128	-0.128	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.812	0.890	11.606	0.336	0.336	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.901	-0.932	11.175	-1.021	-1.021	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.185	-0.080	10.047	-0.058	-0.058	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.022	-0.013	6.902	-0.533	-0.533	0.000	0.000	0.000	0.000
34	B	34	PHE	0	-0.077	-0.041	6.993	-0.957	-0.957	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.822	-0.864	8.505	-1.044	-1.044	0.000	0.000	0.000	0.000
36	B	36	ILE	0	0.012	-0.012	10.424	0.092	0.092	0.000	0.000	0.000	0.000
37	B	37	ILE	0	-0.016	0.020	11.130	0.115	0.115	0.000	0.000	0.000	0.000
38	B	38	PHE	0	0.022	0.017	14.812	0.036	0.036	0.000	0.000	0.000	0.000
39	B	39	ASN	0	-0.014	-0.031	17.590	0.040	0.040	0.000	0.000	0.000	0.000
40	B	40	SER	0	0.036	0.024	19.621	0.014	0.014	0.000	0.000	0.000	0.000
41	B	41	SER	0	-0.032	-0.053	23.199	0.011	0.011	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.844	0.942	26.074	0.167	0.167	0.000	0.000	0.000	0.000
43	B	43	THR	0	0.021	0.007	26.762	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	44	ARG	1	0.851	0.905	26.097	0.106	0.106	0.000	0.000	0.000	0.000
45	B	45	ALA	0	0.009	0.019	27.228	-0.017	-0.017	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.796	-0.910	28.727	-0.140	-0.140	0.000	0.000	0.000	0.000
47	B	47	GLN	0	-0.023	-0.035	22.227	-0.036	-0.036	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.827	-0.900	24.719	-0.189	-0.189	0.000	0.000	0.000	0.000
49	B	49	TYR	0	-0.010	0.006	26.197	-0.013	-0.013	0.000	0.000	0.000	0.000
50	B	50	TYR	0	0.005	-0.030	24.464	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	51	ARG	1	0.850	0.923	18.436	0.329	0.329	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.874	0.936	22.958	0.168	0.168	0.000	0.000	0.000	0.000
53	B	53	GLU	-1	-0.879	-0.927	25.527	-0.230	-0.230	0.000	0.000	0.000	0.000
54	B	54	LEU	0	-0.075	-0.034	21.596	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.921	-0.945	21.247	-0.410	-0.410	0.000	0.000	0.000	0.000
56	B	56	VAL	0	-0.053	-0.017	16.821	-0.062	-0.062	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.937	-0.980	17.893	-0.345	-0.345	0.000	0.000	0.000	0.000
58	B	58	THR	0	-0.036	-0.034	13.508	0.050	0.050	0.000	0.000	0.000	0.000
59	B	59	PRO	0	-0.023	-0.023	14.154	0.077	0.077	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.057	-0.002	16.615	-0.038	-0.038	0.000	0.000	0.000	0.000
61	B	61	ILE	0	-0.023	-0.015	17.028	0.044	0.044	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.027	0.024	20.725	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	63	GLU	-1	-0.719	-0.843	24.379	-0.059	-0.059	0.000	0.000	0.000	0.000
64	B	64	ASN	0	0.003	0.021	24.789	0.005	0.005	0.000	0.000	0.000	0.000
65	B	65	GLY	0	0.042	0.019	22.534	0.015	0.015	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.040	-0.016	23.509	0.022	0.022	0.000	0.000	0.000	0.000
67	B	67	ALA	0	0.015	0.012	24.568	0.012	0.012	0.000	0.000	0.000	0.000
68	B	68	ILE	0	-0.002	0.014	18.190	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	69	PHE	0	-0.002	-0.004	20.841	0.021	0.021	0.000	0.000	0.000	0.000
70	B	70	ILE	0	0.039	0.007	17.318	-0.036	-0.036	0.000	0.000	0.000	0.000
71	B	71	PRO	0	0.012	0.014	18.098	0.037	0.037	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.845	0.912	19.672	0.093	0.093	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.001	-0.004	19.566	-0.014	-0.014	0.000	0.000	0.000	0.000
74	B	74	TYR	0	-0.055	-0.036	11.807	0.023	0.023	0.000	0.000	0.000	0.000
75	B	75	PHE	0	0.028	0.008	11.299	-0.045	-0.045	0.000	0.000	0.000	0.000
76	B	76	PRO	0	-0.021	-0.001	12.186	0.030	0.030	0.000	0.000	0.000	0.000
77	B	77	PHE	0	-0.037	-0.033	11.798	0.061	0.061	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.882	-0.942	17.026	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	79	VAL	0	-0.042	-0.019	17.480	0.034	0.034	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.968	0.983	20.197	-0.108	-0.108	0.000	0.000	0.000	0.000
81	B	81	GLY	0	0.045	0.010	23.160	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.833	0.917	25.305	0.031	0.031	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.838	-0.899	26.913	-0.070	-0.070	0.000	0.000	0.000	0.000
84	B	84	VAL	0	-0.009	-0.012	27.709	0.006	0.006	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.036	0.029	27.909	-0.013	-0.013	0.000	0.000	0.000	0.000
86	B	86	ASN	0	-0.022	-0.023	24.110	0.021	0.021	0.000	0.000	0.000	0.000
87	B	87	TYR	0	-0.042	-0.039	22.647	-0.026	-0.026	0.000	0.000	0.000	0.000
88	B	88	ILE	0	0.016	0.021	20.919	0.019	0.019	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.029	-0.026	22.668	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	90	ILE	0	-0.017	-0.007	20.503	0.021	0.021	0.000	0.000	0.000	0.000
91	B	91	GLU	-1	-0.830	-0.888	23.800	-0.038	-0.038	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.027	-0.020	21.963	0.016	0.016	0.000	0.000	0.000	0.000
93	B	93	GLY	0	-0.003	0.006	26.691	0.007	0.007	0.000	0.000	0.000	0.000
94	B	94	ILE	0	-0.030	-0.008	29.527	0.005	0.005	0.000	0.000	0.000	0.000
95	B	95	ARG	1	0.885	0.913	33.220	0.018	0.018	0.000	0.000	0.000	0.000
96	B	96	VAL	0	0.045	0.006	34.567	0.005	0.005	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.822	-0.870	36.319	-0.021	-0.021	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.816	0.880	38.005	0.015	0.015	0.000	0.000	0.000	0.000
99	B	99	ILE	0	0.002	0.016	34.624	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	ARG	1	0.861	0.901	38.446	0.051	0.051	0.000	0.000	0.000	0.000
101	B	101	GLU	-1	-0.869	-0.906	41.946	-0.014	-0.014	0.000	0.000	0.000	0.000
102	B	102	GLU	-1	-0.829	-0.904	42.421	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	103	LEU	0	0.020	0.005	40.397	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.836	0.917	44.559	0.027	0.027	0.000	0.000	0.000	0.000
105	B	105	LYS	1	0.800	0.885	46.088	0.008	0.008	0.000	0.000	0.000	0.000
106	B	106	LEU	0	0.023	0.018	45.015	0.001	0.001	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.766	-0.849	48.012	-0.030	-0.030	0.000	0.000	0.000	0.000
108	B	108	ASN	0	-0.035	-0.029	49.008	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	109	ILE	0	-0.020	0.014	51.681	0.001	0.001	0.000	0.000	0.000	0.000
110	B	110	TYR	0	-0.020	-0.025	48.625	0.001	0.001	0.000	0.000	0.000	0.000
111	B	111	GLY	0	0.008	0.030	49.624	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	LEU	0	-0.040	-0.008	44.683	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.847	0.934	45.526	0.043	0.043	0.000	0.000	0.000	0.000
114	B	114	TYR	0	-0.055	-0.051	40.823	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	115	TYR	0	0.025	0.010	34.829	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	116	GLY	0	-0.045	-0.023	40.589	0.000	0.000	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.067	-0.030	42.518	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.023	-0.018	43.512	0.002	0.002	0.000	0.000	0.000	0.000
119	B	119	THR	0	-0.033	-0.026	44.647	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	120	LYS	1	1.004	0.990	41.680	0.074	0.074	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.826	-0.925	43.359	-0.064	-0.064	0.000	0.000	0.000	0.000
122	B	122	GLU	-1	-0.818	-0.880	45.576	-0.047	-0.047	0.000	0.000	0.000	0.000
123	B	123	ILE	0	0.007	-0.004	39.260	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.906	-0.933	40.978	-0.080	-0.080	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.888	0.953	41.953	0.060	0.060	0.000	0.000	0.000	0.000
126	B	126	PHE	0	-0.055	-0.026	41.682	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	127	THR	0	-0.043	-0.050	37.113	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	128	GLY	0	-0.032	0.000	38.275	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	129	MET	0	-0.088	-0.023	34.044	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	130	PRO	0	0.044	0.013	35.202	0.006	0.006	0.000	0.000	0.000	0.000
131	B	131	PRO	0	0.067	0.034	37.979	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.930	-0.975	37.402	-0.105	-0.105	0.000	0.000	0.000	0.000
133	B	133	LEU	0	0.004	-0.004	32.149	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	VAL	0	0.003	0.009	35.171	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	PRO	0	-0.075	-0.055	37.255	0.004	0.004	0.000	0.000	0.000	0.000
136	B	136	LEU	0	0.042	0.028	31.310	0.003	0.003	0.000	0.000	0.000	0.000
137	B	137	ALA	0	0.025	0.025	33.061	0.001	0.001	0.000	0.000	0.000	0.000
138	B	138	MET	0	-0.022	-0.023	34.091	0.008	0.008	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.979	-0.966	33.535	-0.090	-0.090	0.000	0.000	0.000	0.000
140	B	140	ARG	1	0.746	0.876	31.336	0.078	0.078	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.839	-0.917	29.144	-0.093	-0.093	0.000	0.000	0.000	0.000
142	B	142	TYR	0	-0.112	-0.089	28.590	0.008	0.008	0.000	0.000	0.000	0.000
143	B	143	SER	0	-0.024	-0.031	31.571	0.004	0.004	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.663	-0.836	33.532	-0.056	-0.056	0.000	0.000	0.000	0.000
145	B	145	THR	0	-0.056	-0.026	35.151	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	146	ILE	0	-0.036	-0.016	37.306	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	PHE	0	-0.003	-0.021	38.213	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	148	GLU	-1	-0.892	-0.952	42.096	-0.042	-0.042	0.000	0.000	0.000	0.000
149	B	149	TRP	0	0.005	-0.017	42.481	0.000	0.000	0.000	0.000	0.000	0.000
150	B	150	SER	0	-0.059	-0.029	47.677	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.876	0.928	50.155	0.019	0.019	0.000	0.000	0.000	0.000
152	B	152	ASP	-1	-0.795	-0.872	46.067	-0.022	-0.022	0.000	0.000	0.000	0.000
153	B	153	GLY	0	0.040	0.017	47.106	0.001	0.001	0.000	0.000	0.000	0.000
154	B	154	TRP	0	-0.015	-0.009	41.066	0.002	0.002	0.000	0.000	0.000	0.000
155	B	155	GLH	0	-0.035	-0.052	41.708	0.001	0.001	0.000	0.000	0.000	0.000
156	B	156	GLU	-1	-0.851	-0.940	42.350	-0.006	-0.006	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.004	0.008	44.295	0.002	0.002	0.000	0.000	0.000	0.000
158	B	158	LEU	0	-0.015	-0.009	40.363	0.001	0.001	0.000	0.000	0.000	0.000
159	B	159	VAL	0	-0.040	-0.029	38.623	0.002	0.002	0.000	0.000	0.000	0.000
160	B	160	GLU	-1	-1.015	-0.995	40.626	0.012	0.012	0.000	0.000	0.000	0.000
161	B	161	GLY	0	0.019	0.021	42.600	0.002	0.002	0.000	0.000	0.000	0.000
162	B	162	GLY	0	-0.054	-0.022	38.777	0.001	0.001	0.000	0.000	0.000	0.000
163	B	163	PHE	0	-0.056	-0.029	36.626	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	LYS	1	0.910	0.960	32.062	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.028	0.007	35.252	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	166	THR	0	-0.062	-0.036	31.285	0.006	0.006	0.000	0.000	0.000	0.000
167	B	167	MET	0	0.033	0.015	34.581	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	168	GLY	0	0.042	0.014	34.415	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	169	SER	0	-0.076	-0.038	34.973	0.003	0.003	0.000	0.000	0.000	0.000
170	B	170	ARG	1	0.950	0.978	33.219	0.077	0.077	0.000	0.000	0.000	0.000
171	B	171	PHE	0	0.009	0.017	37.351	0.002	0.002	0.000	0.000	0.000	0.000
172	B	172	TYR	0	0.014	0.019	36.693	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	173	THR	0	-0.044	-0.016	31.963	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	174	VAL	0	0.003	0.004	35.184	0.006	0.006	0.000	0.000	0.000	0.000
175	B	175	HIS	0	0.037	0.009	30.583	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.062	0.032	31.478	0.005	0.005	0.000	0.000	0.000	0.000
177	B	177	ASN	0	-0.016	-0.017	30.158	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	178	SER	0	-0.011	-0.008	24.333	0.018	0.018	0.000	0.000	0.000	0.000
179	B	179	ASP	-1	-0.788	-0.891	22.990	0.030	0.030	0.000	0.000	0.000	0.000
180	B	180	LYS	1	0.830	0.898	20.409	0.131	0.131	0.000	0.000	0.000	0.000
181	B	181	GLY	0	0.034	0.018	18.810	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	182	LYS	1	0.820	0.904	18.605	-0.027	-0.027	0.000	0.000	0.000	0.000
183	B	183	ALA	0	0.019	0.019	19.660	0.020	0.020	0.000	0.000	0.000	0.000
184	B	184	ALA	0	0.050	0.026	15.166	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	185	LYS	1	0.824	0.894	14.629	-0.354	-0.354	0.000	0.000	0.000	0.000
186	B	186	ILE	0	-0.009	-0.008	15.056	0.054	0.054	0.000	0.000	0.000	0.000
187	B	187	LEU	0	0.010	0.009	13.414	0.022	0.022	0.000	0.000	0.000	0.000
188	B	188	LEU	0	0.016	0.006	8.542	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	ASP	-1	-0.836	-0.901	10.956	0.577	0.577	0.000	0.000	0.000	0.000
190	B	190	PHE	0	-0.039	-0.026	12.790	0.053	0.053	0.000	0.000	0.000	0.000
191	B	191	TYR	0	0.078	0.008	8.196	0.078	0.078	0.000	0.000	0.000	0.000
192	B	192	LYS	1	0.963	0.993	7.825	-1.087	-1.087	0.000	0.000	0.000	0.000
193	B	193	ARG	1	0.791	0.927	9.115	-0.046	-0.046	0.000	0.000	0.000	0.000
194	B	194	LEU	0	-0.049	-0.027	7.221	-0.039	-0.039	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.025	-0.002	6.382	0.066	0.066	0.000	0.000	0.000	0.000
196	B	196	GLN	0	-0.056	-0.042	2.761	-2.813	-2.217	3.650	-1.029	-3.217	0.002
197	B	197	ILE	0	-0.001	-0.003	2.706	-2.375	-1.063	2.535	-1.022	-2.825	-0.013
198	B	198	GLU	-1	-0.802	-0.842	2.920	-2.650	-1.551	2.096	-0.422	-2.773	-0.008
199	B	199	SER	0	-0.053	-0.056	4.292	-1.731	-1.796	0.017	0.075	-0.028	0.000
200	B	200	TYR	0	-0.001	-0.039	6.688	0.258	0.258	0.000	0.000	0.000	0.000
201	B	201	ALA	0	-0.011	-0.006	10.619	-0.029	-0.029	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.009	0.009	14.234	0.020	0.020	0.000	0.000	0.000	0.000
203	B	203	GLY	0	0.001	-0.001	17.328	0.002	0.002	0.000	0.000	0.000	0.000
204	B	204	ASP	-1	-0.822	-0.874	20.705	-0.153	-0.153	0.000	0.000	0.000	0.000
205	B	205	SER	0	-0.031	-0.033	24.236	0.019	0.019	0.000	0.000	0.000	0.000
206	B	206	TYR	0	0.059	0.009	24.851	0.005	0.005	0.000	0.000	0.000	0.000
207	B	207	ASN	0	-0.030	-0.006	25.530	0.005	0.005	0.000	0.000	0.000	0.000
208	B	208	ASP	-1	-0.697	-0.829	20.887	-0.122	-0.122	0.000	0.000	0.000	0.000
209	B	209	PHE	0	-0.011	-0.020	20.680	0.011	0.011	0.000	0.000	0.000	0.000
210	B	210	PRO	0	-0.044	-0.018	20.952	0.021	0.021	0.000	0.000	0.000	0.000
211	B	211	MET	0	0.024	0.014	16.549	0.023	0.023	0.000	0.000	0.000	0.000
212	B	212	PHE	0	0.005	0.004	16.304	0.018	0.018	0.000	0.000	0.000	0.000
213	B	213	GLU	-1	-0.818	-0.905	16.226	0.131	0.131	0.000	0.000	0.000	0.000
214	B	214	VAL	0	-0.070	-0.023	14.589	0.045	0.045	0.000	0.000	0.000	0.000
215	B	215	VAL	0	-0.024	0.008	11.266	0.080	0.080	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.880	-0.900	7.455	1.346	1.346	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.821	0.922	10.308	0.116	0.116	0.000	0.000	0.000	0.000
218	B	218	VAL	0	-0.020	-0.005	12.281	-0.068	-0.068	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.026	0.005	13.328	0.019	0.019	0.000	0.000	0.000	0.000
220	B	220	ILE	0	-0.021	-0.013	17.822	0.003	0.003	0.000	0.000	0.000	0.000
221	B	221	VAL	0	0.030	0.030	20.992	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	GLY	0	0.052	0.031	23.370	0.014	0.014	0.000	0.000	0.000	0.000
223	B	223	SER	0	-0.029	-0.034	26.323	0.000	0.000	0.000	0.000	0.000	0.000
224	B	224	LEU	0	-0.013	0.008	26.221	0.013	0.013	0.000	0.000	0.000	0.000
225	B	225	LYS	1	0.867	0.928	25.729	0.058	0.058	0.000	0.000	0.000	0.000
226	B	226	HIS	0	0.003	-0.021	20.668	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	227	LYS	1	0.845	0.909	21.761	-0.088	-0.088	0.000	0.000	0.000	0.000
228	B	228	LYS	1	0.888	0.963	15.446	-0.147	-0.147	0.000	0.000	0.000	0.000
229	B	229	ALA	0	0.003	0.012	18.009	0.002	0.002	0.000	0.000	0.000	0.000
230	B	230	GLN	0	0.027	0.027	17.848	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	-0.034	-0.020	20.276	-0.005	-0.005	0.000	0.000	0.000	0.000
232	B	232	VAL	0	-0.004	0.002	20.006	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	233	SER	0	-0.027	-0.036	23.118	0.020	0.020	0.000	0.000	0.000	0.000
234	B	234	SER	0	-0.051	-0.032	23.745	0.004	0.004	0.000	0.000	0.000	0.000
235	B	235	ILE	0	0.088	0.029	17.396	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	236	ILE	0	0.035	0.019	19.184	-0.047	-0.047	0.000	0.000	0.000	0.000
237	B	237	ASP	-1	-0.770	-0.874	19.860	-0.262	-0.262	0.000	0.000	0.000	0.000
238	B	238	VAL	0	-0.051	-0.023	14.927	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	239	LEU	0	0.014	0.016	15.225	-0.055	-0.055	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.876	-0.934	15.230	-0.484	-0.484	0.000	0.000	0.000	0.000
241	B	241	VAL	0	-0.102	-0.057	14.909	0.006	0.006	0.000	0.000	0.000	0.000
242	B	242	ILE	0	-0.068	-0.024	9.977	0.007	0.007	0.000	0.000	0.000	0.000
243	B	243	LYS	1	0.739	0.880	11.389	0.481	0.481	0.000	0.000	0.000	0.000

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