FMO DATABASE

FMODB ID: R97Y8

Calculation Name: 2O2E-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O2E

Chain ID: B

ChEMBL ID:

UniProt ID: P9WFX9

Base Structure: X-ray

Registration Date: 2023-09-20

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4253161.14252
FMO2-HF: Nuclear repulsion	4133539.056244
FMO2-HF: Total energy	-119622.086276
FMO2-MP2: Total energy	-119968.444358

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:29:TYR)

Summations of interaction energy for fragment #1(B:29:TYR)

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.
2.004	3.346	-0.011	-0.528	-0.802	0.001

Interaction energy analysis for fragmet #1(B:29:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.015

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	31	PRO	0	-0.018	0.002	3.914	1.873	3.086	-0.010	-0.523	-0.680	0.001
4	B	32	GLU	-1	-0.856	-0.930	6.138	0.313	0.313	0.000	0.000	0.000	0.000
5	B	33	ALA	0	0.004	-0.001	9.001	-0.191	-0.191	0.000	0.000	0.000	0.000
6	B	34	LEU	0	-0.033	-0.026	7.852	-0.106	-0.106	0.000	0.000	0.000	0.000
7	B	35	MET	0	-0.017	0.010	7.629	-0.062	-0.062	0.000	0.000	0.000	0.000
8	B	36	ALA	0	0.078	0.040	11.824	-0.026	-0.026	0.000	0.000	0.000	0.000
9	B	37	VAL	0	0.033	0.021	13.268	-0.016	-0.016	0.000	0.000	0.000	0.000
10	B	38	ILE	0	-0.054	-0.043	9.008	-0.054	-0.054	0.000	0.000	0.000	0.000
11	B	39	GLU	-1	-0.938	-0.970	13.288	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	40	GLU	-1	-0.811	-0.892	15.656	-0.217	-0.217	0.000	0.000	0.000	0.000
13	B	41	VAL	0	0.012	0.009	15.620	0.012	0.012	0.000	0.000	0.000	0.000
14	B	42	THR	0	-0.038	-0.025	14.882	0.011	0.011	0.000	0.000	0.000	0.000
15	B	43	ALA	0	-0.022	0.004	17.447	0.024	0.024	0.000	0.000	0.000	0.000
16	B	44	ALA	0	-0.028	-0.026	20.510	0.022	0.022	0.000	0.000	0.000	0.000
17	B	45	TYR	0	0.004	-0.023	19.229	0.003	0.003	0.000	0.000	0.000	0.000
18	B	46	GLN	0	0.010	-0.006	21.294	0.009	0.009	0.000	0.000	0.000	0.000
19	B	47	LYS	1	0.915	0.950	22.795	0.129	0.129	0.000	0.000	0.000	0.000
20	B	48	GLU	-1	-0.760	-0.854	24.194	-0.161	-0.161	0.000	0.000	0.000	0.000
21	B	49	ARG	1	0.730	0.863	21.430	0.140	0.140	0.000	0.000	0.000	0.000
22	B	50	VAL	0	-0.047	-0.004	25.989	0.012	0.012	0.000	0.000	0.000	0.000
23	B	51	SER	0	-0.050	-0.039	29.417	0.008	0.008	0.000	0.000	0.000	0.000
24	B	52	GLN	0	-0.074	-0.055	29.467	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	53	ASP	-1	-0.766	-0.870	30.627	-0.111	-0.111	0.000	0.000	0.000	0.000
26	B	54	PHE	0	-0.006	-0.002	22.834	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	55	LEU	0	-0.044	-0.027	24.239	-0.012	-0.012	0.000	0.000	0.000	0.000
28	B	56	ASP	-1	-0.796	-0.901	27.853	-0.121	-0.121	0.000	0.000	0.000	0.000
29	B	57	ASP	-1	-0.864	-0.897	30.022	-0.143	-0.143	0.000	0.000	0.000	0.000
30	B	58	LEU	0	-0.078	-0.053	23.600	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	59	ASP	-1	-0.945	-0.965	28.010	-0.150	-0.150	0.000	0.000	0.000	0.000
32	B	60	ARG	1	0.903	0.938	30.158	0.154	0.154	0.000	0.000	0.000	0.000
33	B	61	LEU	0	-0.070	-0.031	27.669	0.003	0.003	0.000	0.000	0.000	0.000
34	B	62	GLN	0	-0.028	-0.025	24.995	0.000	0.000	0.000	0.000	0.000	0.000
35	B	63	ALA	0	0.038	0.033	29.590	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	64	ASN	0	-0.113	-0.073	32.834	0.005	0.005	0.000	0.000	0.000	0.000
37	B	65	TYR	0	-0.013	0.021	27.546	0.002	0.002	0.000	0.000	0.000	0.000
38	B	66	ALA	0	0.004	-0.019	27.073	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	67	GLY	0	-0.010	-0.015	27.566	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	68	ARG	1	0.702	0.835	25.603	0.204	0.204	0.000	0.000	0.000	0.000
41	B	69	PRO	0	0.004	0.014	29.572	0.003	0.003	0.000	0.000	0.000	0.000
42	B	70	SER	0	-0.006	-0.031	28.634	0.009	0.009	0.000	0.000	0.000	0.000
43	B	71	PRO	0	0.026	0.002	30.731	0.009	0.009	0.000	0.000	0.000	0.000
44	B	72	LEU	0	0.004	0.042	33.068	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	73	TYR	0	-0.054	-0.047	35.623	0.001	0.001	0.000	0.000	0.000	0.000
46	B	74	GLU	-1	-0.787	-0.845	37.618	-0.053	-0.053	0.000	0.000	0.000	0.000
47	B	75	ALA	0	0.010	0.005	38.280	0.000	0.000	0.000	0.000	0.000	0.000
48	B	76	THR	0	-0.020	-0.020	40.373	0.005	0.005	0.000	0.000	0.000	0.000
49	B	77	ARG	1	0.895	0.946	43.155	0.051	0.051	0.000	0.000	0.000	0.000
50	B	78	LEU	0	0.030	0.010	37.482	0.004	0.004	0.000	0.000	0.000	0.000
51	B	79	SER	0	0.035	0.026	42.142	0.004	0.004	0.000	0.000	0.000	0.000
52	B	80	GLN	0	-0.086	-0.056	44.647	0.004	0.004	0.000	0.000	0.000	0.000
53	B	81	HIS	0	-0.056	-0.048	42.636	0.004	0.004	0.000	0.000	0.000	0.000
54	B	82	ALA	0	-0.005	-0.003	41.718	0.001	0.001	0.000	0.000	0.000	0.000
55	B	83	GLY	0	0.060	0.033	43.562	0.000	0.000	0.000	0.000	0.000	0.000
56	B	84	SER	0	-0.120	-0.073	46.693	0.001	0.001	0.000	0.000	0.000	0.000
57	B	85	ALA	0	0.009	0.042	43.439	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	86	ARG	1	0.788	0.871	43.471	0.050	0.050	0.000	0.000	0.000	0.000
59	B	87	ILE	0	0.050	0.022	37.542	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	88	PHE	0	0.024	-0.005	37.542	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	89	LEU	0	-0.002	-0.003	33.536	0.000	0.000	0.000	0.000	0.000	0.000
62	B	90	LYS	1	0.810	0.872	29.689	0.133	0.133	0.000	0.000	0.000	0.000
63	B	91	ARG	1	0.796	0.858	30.162	0.106	0.106	0.000	0.000	0.000	0.000
64	B	92	GLU	-1	-0.696	-0.797	24.986	-0.197	-0.197	0.000	0.000	0.000	0.000
65	B	93	ASP	-1	-0.759	-0.836	25.680	-0.146	-0.146	0.000	0.000	0.000	0.000
66	B	94	LEU	0	-0.093	-0.030	27.038	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	95	ASN	0	-0.001	0.006	24.047	-0.013	-0.013	0.000	0.000	0.000	0.000
68	B	96	HIS	0	-0.014	-0.023	24.028	0.008	0.008	0.000	0.000	0.000	0.000
69	B	97	THR	0	-0.051	-0.040	23.855	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	98	GLY	0	-0.007	0.001	23.567	0.018	0.018	0.000	0.000	0.000	0.000
71	B	99	SER	0	0.040	0.005	23.189	-0.034	-0.034	0.000	0.000	0.000	0.000
72	B	100	HIS	0	-0.013	-0.011	17.514	-0.043	-0.043	0.000	0.000	0.000	0.000
73	B	101	LYS	1	0.972	0.990	14.468	0.680	0.680	0.000	0.000	0.000	0.000
74	B	102	ILE	0	0.040	0.005	19.257	-0.039	-0.039	0.000	0.000	0.000	0.000
75	B	103	ASN	0	0.038	0.031	21.374	0.021	0.021	0.000	0.000	0.000	0.000
76	B	104	ASN	0	-0.003	0.001	14.847	0.021	0.021	0.000	0.000	0.000	0.000
77	B	105	VAL	0	-0.056	-0.020	17.591	0.002	0.002	0.000	0.000	0.000	0.000
78	B	106	LEU	0	0.030	0.028	19.457	0.006	0.006	0.000	0.000	0.000	0.000
79	B	107	GLY	0	0.073	0.031	21.320	0.025	0.025	0.000	0.000	0.000	0.000
80	B	108	GLN	0	-0.057	-0.029	14.690	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	109	ALA	0	0.045	0.018	19.758	0.017	0.017	0.000	0.000	0.000	0.000
82	B	110	LEU	0	0.014	0.015	22.478	0.025	0.025	0.000	0.000	0.000	0.000
83	B	111	LEU	0	-0.024	-0.011	19.262	0.020	0.020	0.000	0.000	0.000	0.000
84	B	112	ALA	0	0.012	-0.005	20.924	0.018	0.018	0.000	0.000	0.000	0.000
85	B	113	ARG	1	0.905	0.952	22.492	0.213	0.213	0.000	0.000	0.000	0.000
86	B	114	ARG	1	0.789	0.853	25.875	0.185	0.185	0.000	0.000	0.000	0.000
87	B	115	MET	0	-0.117	-0.036	19.620	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	116	GLY	0	-0.007	-0.004	24.910	0.009	0.009	0.000	0.000	0.000	0.000
89	B	117	LYS	1	0.794	0.911	20.843	0.238	0.238	0.000	0.000	0.000	0.000
90	B	118	THR	0	-0.047	-0.047	24.759	0.008	0.008	0.000	0.000	0.000	0.000
91	B	119	ARG	1	0.801	0.871	20.686	0.334	0.334	0.000	0.000	0.000	0.000
92	B	120	VAL	0	-0.014	-0.011	19.199	-0.024	-0.024	0.000	0.000	0.000	0.000
93	B	121	ILE	0	-0.002	0.006	15.869	0.004	0.004	0.000	0.000	0.000	0.000
94	B	122	ALA	0	0.010	0.012	14.753	-0.059	-0.059	0.000	0.000	0.000	0.000
95	B	123	GLU	-1	-0.757	-0.816	11.056	-1.362	-1.362	0.000	0.000	0.000	0.000
96	B	124	THR	0	-0.008	-0.009	14.091	-0.045	-0.045	0.000	0.000	0.000	0.000
97	B	125	GLY	0	0.016	0.017	14.893	0.011	0.011	0.000	0.000	0.000	0.000
98	B	126	ALA	0	0.030	0.009	15.529	0.055	0.055	0.000	0.000	0.000	0.000
99	B	127	GLY	0	0.003	-0.019	17.700	0.051	0.051	0.000	0.000	0.000	0.000
100	B	128	GLN	0	0.043	0.003	17.932	-0.020	-0.020	0.000	0.000	0.000	0.000
101	B	129	HIS	0	-0.003	0.004	14.753	0.063	0.063	0.000	0.000	0.000	0.000
102	B	130	GLY	0	0.063	0.025	17.241	0.012	0.012	0.000	0.000	0.000	0.000
103	B	131	VAL	0	0.002	-0.005	19.254	0.039	0.039	0.000	0.000	0.000	0.000
104	B	132	ALA	0	0.019	0.023	19.397	0.027	0.027	0.000	0.000	0.000	0.000
105	B	133	THR	0	0.032	0.001	18.052	0.008	0.008	0.000	0.000	0.000	0.000
106	B	134	ALA	0	0.031	0.025	20.580	0.029	0.029	0.000	0.000	0.000	0.000
107	B	135	THR	0	-0.066	-0.052	23.875	0.034	0.034	0.000	0.000	0.000	0.000
108	B	136	ALA	0	-0.005	0.003	22.720	0.023	0.023	0.000	0.000	0.000	0.000
109	B	137	CYS	0	-0.031	-0.025	22.827	0.012	0.012	0.000	0.000	0.000	0.000
110	B	138	ALA	0	0.024	0.035	25.772	0.019	0.019	0.000	0.000	0.000	0.000
111	B	139	LEU	0	-0.072	-0.023	28.066	0.015	0.015	0.000	0.000	0.000	0.000
112	B	140	LEU	0	0.004	-0.010	25.788	0.014	0.014	0.000	0.000	0.000	0.000
113	B	141	GLY	0	-0.023	0.014	29.161	0.012	0.012	0.000	0.000	0.000	0.000
114	B	142	LEU	0	-0.038	-0.031	24.546	0.008	0.008	0.000	0.000	0.000	0.000
115	B	143	ASP	-1	-0.892	-0.919	26.530	-0.225	-0.225	0.000	0.000	0.000	0.000
116	B	144	CYS	0	-0.039	-0.045	21.568	-0.032	-0.032	0.000	0.000	0.000	0.000
117	B	145	VAL	0	-0.035	-0.010	21.231	0.023	0.023	0.000	0.000	0.000	0.000
118	B	146	ILE	0	-0.009	0.001	18.346	-0.056	-0.056	0.000	0.000	0.000	0.000
119	B	147	TYR	0	-0.064	-0.069	15.981	0.040	0.040	0.000	0.000	0.000	0.000
120	B	148	MET	0	-0.021	-0.013	16.818	-0.060	-0.060	0.000	0.000	0.000	0.000
121	B	149	GLY	0	0.040	0.034	17.651	0.024	0.024	0.000	0.000	0.000	0.000
122	B	150	GLY	0	0.048	0.020	18.258	0.034	0.034	0.000	0.000	0.000	0.000
123	B	151	ILE	0	-0.016	-0.022	20.764	0.024	0.024	0.000	0.000	0.000	0.000
124	B	152	ASP	-1	-0.810	-0.910	17.092	-0.457	-0.457	0.000	0.000	0.000	0.000
125	B	153	THR	0	-0.030	-0.022	20.604	0.008	0.008	0.000	0.000	0.000	0.000
126	B	154	ALA	0	-0.047	-0.026	23.243	0.012	0.012	0.000	0.000	0.000	0.000
127	B	155	ARG	1	0.847	0.923	19.121	0.344	0.344	0.000	0.000	0.000	0.000
128	B	156	GLN	0	-0.010	-0.023	21.570	-0.012	-0.012	0.000	0.000	0.000	0.000
129	B	157	ALA	0	0.067	0.034	25.409	-0.014	-0.014	0.000	0.000	0.000	0.000
130	B	158	LEU	0	0.032	0.029	26.366	0.000	0.000	0.000	0.000	0.000	0.000
131	B	159	ASN	0	-0.033	-0.011	22.154	0.024	0.024	0.000	0.000	0.000	0.000
132	B	160	VAL	0	0.091	0.048	23.875	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	161	ALA	0	0.014	0.024	25.669	0.005	0.005	0.000	0.000	0.000	0.000
134	B	162	ARG	1	0.892	0.936	25.775	0.252	0.252	0.000	0.000	0.000	0.000
135	B	163	MET	0	0.001	0.001	21.235	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	164	ARG	1	0.859	0.928	25.911	0.242	0.242	0.000	0.000	0.000	0.000
137	B	165	LEU	0	-0.053	-0.028	28.862	0.012	0.012	0.000	0.000	0.000	0.000
138	B	166	LEU	0	-0.089	-0.043	26.074	0.008	0.008	0.000	0.000	0.000	0.000
139	B	167	GLY	0	0.010	0.017	29.255	0.001	0.001	0.000	0.000	0.000	0.000
140	B	168	ALA	0	-0.013	0.002	24.305	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	169	GLU	-1	-0.814	-0.910	25.456	-0.226	-0.226	0.000	0.000	0.000	0.000
142	B	170	VAL	0	-0.028	-0.014	22.513	-0.034	-0.034	0.000	0.000	0.000	0.000
143	B	171	VAL	0	0.010	0.008	20.946	0.034	0.034	0.000	0.000	0.000	0.000
144	B	172	ALA	0	0.012	0.003	20.761	-0.041	-0.041	0.000	0.000	0.000	0.000
145	B	173	VAL	0	0.016	0.009	16.998	0.036	0.036	0.000	0.000	0.000	0.000
146	B	174	GLN	0	-0.003	-0.018	19.359	0.002	0.002	0.000	0.000	0.000	0.000
147	B	175	THR	0	0.013	0.000	16.852	0.012	0.012	0.000	0.000	0.000	0.000
148	B	176	GLY	0	0.074	0.047	16.096	-0.032	-0.032	0.000	0.000	0.000	0.000
149	B	177	SER	0	-0.024	-0.063	14.192	-0.027	-0.027	0.000	0.000	0.000	0.000
150	B	178	LYS	1	0.839	0.939	16.318	0.259	0.259	0.000	0.000	0.000	0.000
151	B	179	THR	0	-0.032	-0.008	15.145	0.002	0.002	0.000	0.000	0.000	0.000
152	B	180	LEU	0	0.022	0.002	10.788	-0.044	-0.044	0.000	0.000	0.000	0.000
153	B	181	LYS	1	0.939	0.963	8.702	0.701	0.701	0.000	0.000	0.000	0.000
154	B	182	ASP	-1	-0.775	-0.860	10.397	-0.547	-0.547	0.000	0.000	0.000	0.000
155	B	183	ALA	0	-0.032	-0.011	12.894	0.042	0.042	0.000	0.000	0.000	0.000
156	B	184	ILE	0	0.040	0.006	7.451	0.094	0.094	0.000	0.000	0.000	0.000
157	B	185	ASN	0	0.052	0.037	8.209	-0.173	-0.173	0.000	0.000	0.000	0.000
158	B	186	GLU	-1	-0.826	-0.885	10.709	-0.289	-0.289	0.000	0.000	0.000	0.000
159	B	187	ALA	0	-0.007	0.009	12.899	0.066	0.066	0.000	0.000	0.000	0.000
160	B	188	PHE	0	0.014	-0.028	6.166	-0.022	-0.022	0.000	0.000	0.000	0.000
161	B	189	ARG	1	0.796	0.880	11.799	0.418	0.418	0.000	0.000	0.000	0.000
162	B	190	ASP	-1	-0.788	-0.821	14.059	-0.314	-0.314	0.000	0.000	0.000	0.000
163	B	191	TRP	0	0.048	0.007	10.834	0.007	0.007	0.000	0.000	0.000	0.000
164	B	192	VAL	0	-0.007	-0.015	12.851	0.048	0.048	0.000	0.000	0.000	0.000
165	B	193	ALA	0	-0.033	-0.001	15.920	0.047	0.047	0.000	0.000	0.000	0.000
166	B	194	ASN	0	-0.032	-0.027	19.097	0.058	0.058	0.000	0.000	0.000	0.000
167	B	195	ALA	0	0.019	0.019	18.317	0.006	0.006	0.000	0.000	0.000	0.000
168	B	196	ASP	-1	-0.897	-0.946	20.122	-0.146	-0.146	0.000	0.000	0.000	0.000
169	B	197	ASN	0	-0.013	0.005	23.378	-0.013	-0.013	0.000	0.000	0.000	0.000
170	B	198	THR	0	-0.026	-0.005	18.504	-0.014	-0.014	0.000	0.000	0.000	0.000
171	B	199	TYR	0	0.023	0.009	16.408	0.012	0.012	0.000	0.000	0.000	0.000
172	B	200	TYR	0	-0.053	-0.060	10.035	-0.105	-0.105	0.000	0.000	0.000	0.000
173	B	201	CYS	0	-0.045	-0.018	14.805	-0.018	-0.018	0.000	0.000	0.000	0.000
174	B	202	PHE	0	0.085	0.055	10.529	-0.076	-0.076	0.000	0.000	0.000	0.000
175	B	203	GLY	0	0.039	-0.012	11.090	0.179	0.179	0.000	0.000	0.000	0.000
176	B	204	THR	0	-0.101	-0.072	9.809	-0.015	-0.015	0.000	0.000	0.000	0.000
177	B	205	ALA	0	-0.003	-0.010	8.358	-0.190	-0.190	0.000	0.000	0.000	0.000
178	B	206	ALA	0	-0.042	-0.023	6.196	-0.637	-0.637	0.000	0.000	0.000	0.000
179	B	207	GLY	0	0.017	0.030	5.855	-0.212	-0.212	0.000	0.000	0.000	0.000
180	B	208	PRO	0	0.003	-0.008	4.759	-0.822	-0.693	-0.001	-0.005	-0.122	0.000
181	B	209	HIS	0	-0.002	0.002	5.189	1.090	1.090	0.000	0.000	0.000	0.000
182	B	210	PRO	0	-0.002	0.003	7.903	0.231	0.231	0.000	0.000	0.000	0.000
183	B	211	PHE	0	-0.012	0.002	9.086	0.206	0.206	0.000	0.000	0.000	0.000
184	B	212	PRO	0	0.049	0.016	10.717	0.022	0.022	0.000	0.000	0.000	0.000
185	B	213	THR	0	-0.017	-0.021	13.261	0.029	0.029	0.000	0.000	0.000	0.000
186	B	214	MET	0	0.010	0.019	16.144	0.001	0.001	0.000	0.000	0.000	0.000
187	B	215	VAL	0	0.071	0.047	13.103	0.015	0.015	0.000	0.000	0.000	0.000
188	B	216	ARG	1	0.933	0.950	16.399	0.153	0.153	0.000	0.000	0.000	0.000
189	B	217	ASP	-1	-0.730	-0.830	18.599	-0.149	-0.149	0.000	0.000	0.000	0.000
190	B	218	PHE	0	0.021	0.024	17.933	0.012	0.012	0.000	0.000	0.000	0.000
191	B	219	GLN	0	-0.053	-0.032	18.515	0.028	0.028	0.000	0.000	0.000	0.000
192	B	220	ARG	1	0.785	0.890	22.175	0.149	0.149	0.000	0.000	0.000	0.000
193	B	221	ILE	0	0.079	0.024	25.010	0.014	0.014	0.000	0.000	0.000	0.000
194	B	222	ILE	0	-0.047	0.018	23.596	0.012	0.012	0.000	0.000	0.000	0.000
195	B	223	GLY	0	0.043	0.010	27.794	0.010	0.010	0.000	0.000	0.000	0.000
196	B	224	MET	0	-0.021	-0.001	29.150	0.006	0.006	0.000	0.000	0.000	0.000
197	B	225	GLU	-1	-0.730	-0.837	28.806	-0.161	-0.161	0.000	0.000	0.000	0.000
198	B	226	ALA	0	-0.014	-0.020	31.896	0.008	0.008	0.000	0.000	0.000	0.000
199	B	227	ARG	1	0.843	0.888	33.733	0.076	0.076	0.000	0.000	0.000	0.000
200	B	228	VAL	0	0.026	0.026	35.729	0.007	0.007	0.000	0.000	0.000	0.000
201	B	229	GLN	0	0.011	0.005	34.096	0.004	0.004	0.000	0.000	0.000	0.000
202	B	230	ILE	0	0.010	0.002	37.704	0.005	0.005	0.000	0.000	0.000	0.000
203	B	231	GLN	0	-0.062	-0.025	39.425	0.008	0.008	0.000	0.000	0.000	0.000
204	B	232	GLY	0	0.026	0.024	41.365	0.004	0.004	0.000	0.000	0.000	0.000
205	B	233	GLN	0	-0.050	-0.047	39.131	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	234	ALA	0	-0.067	-0.042	42.632	0.004	0.004	0.000	0.000	0.000	0.000
207	B	235	GLY	0	-0.035	-0.003	44.357	0.004	0.004	0.000	0.000	0.000	0.000
208	B	236	ARG	1	0.761	0.864	44.068	0.044	0.044	0.000	0.000	0.000	0.000
209	B	237	LEU	0	0.067	0.026	39.790	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	238	PRO	0	-0.002	0.023	37.491	0.003	0.003	0.000	0.000	0.000	0.000
211	B	239	ASP	-1	-0.826	-0.909	40.644	-0.033	-0.033	0.000	0.000	0.000	0.000
212	B	240	ALA	0	-0.002	0.000	37.211	0.003	0.003	0.000	0.000	0.000	0.000
213	B	241	VAL	0	0.030	0.024	31.904	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	242	VAL	0	-0.018	0.018	32.154	0.004	0.004	0.000	0.000	0.000	0.000
215	B	243	ALA	0	0.018	-0.005	26.720	-0.010	-0.010	0.000	0.000	0.000	0.000
216	B	244	CYS	0	-0.010	0.028	25.546	0.014	0.014	0.000	0.000	0.000	0.000
217	B	245	VAL	0	0.030	0.006	23.522	-0.014	-0.014	0.000	0.000	0.000	0.000
218	B	246	GLY	0	-0.012	-0.003	20.910	0.003	0.003	0.000	0.000	0.000	0.000
219	B	247	GLY	0	0.038	0.020	19.755	-0.007	-0.007	0.000	0.000	0.000	0.000
220	B	248	GLY	0	-0.022	0.001	18.170	-0.029	-0.029	0.000	0.000	0.000	0.000
221	B	249	SER	0	-0.092	-0.033	17.981	0.002	0.002	0.000	0.000	0.000	0.000
222	B	250	ASN	0	-0.026	-0.047	19.212	-0.018	-0.018	0.000	0.000	0.000	0.000
223	B	251	ALA	0	0.088	0.092	21.482	0.003	0.003	0.000	0.000	0.000	0.000
224	B	252	ILE	0	-0.012	-0.041	22.603	0.004	0.004	0.000	0.000	0.000	0.000
225	B	253	GLY	0	-0.007	-0.015	23.505	0.004	0.004	0.000	0.000	0.000	0.000
226	B	254	ILE	0	-0.006	0.020	24.679	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	255	PHE	0	0.013	-0.024	27.720	0.005	0.005	0.000	0.000	0.000	0.000
228	B	256	HIS	0	0.010	0.017	27.139	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	257	ALA	0	0.063	0.014	29.240	0.006	0.006	0.000	0.000	0.000	0.000
230	B	258	PHE	0	0.027	0.033	32.001	0.003	0.003	0.000	0.000	0.000	0.000
231	B	259	LEU	0	-0.056	-0.033	29.742	0.008	0.008	0.000	0.000	0.000	0.000
232	B	260	ASP	-1	-0.874	-0.938	34.084	-0.043	-0.043	0.000	0.000	0.000	0.000
233	B	261	ASP	-1	-0.777	-0.837	37.274	-0.057	-0.057	0.000	0.000	0.000	0.000
234	B	262	PRO	0	0.009	-0.016	39.124	0.001	0.001	0.000	0.000	0.000	0.000
235	B	263	GLY	0	-0.059	-0.036	41.102	0.003	0.003	0.000	0.000	0.000	0.000
236	B	264	VAL	0	-0.054	0.007	36.745	0.001	0.001	0.000	0.000	0.000	0.000
237	B	265	ARG	1	0.936	0.946	37.792	0.028	0.028	0.000	0.000	0.000	0.000
238	B	266	LEU	0	0.024	0.019	32.116	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	267	VAL	0	0.011	0.006	33.004	0.006	0.006	0.000	0.000	0.000	0.000
240	B	268	GLY	0	0.002	-0.012	28.818	-0.009	-0.009	0.000	0.000	0.000	0.000
241	B	269	PHE	0	-0.049	-0.039	29.155	0.008	0.008	0.000	0.000	0.000	0.000
242	B	270	GLU	-1	-0.925	-0.976	26.974	0.012	0.012	0.000	0.000	0.000	0.000
243	B	271	ALA	0	-0.011	-0.017	25.480	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	272	ALA	0	-0.023	-0.023	27.216	0.008	0.008	0.000	0.000	0.000	0.000
245	B	273	GLY	0	0.046	0.024	29.772	0.005	0.005	0.000	0.000	0.000	0.000
246	B	274	ASP	-1	-0.999	-0.987	31.076	0.029	0.029	0.000	0.000	0.000	0.000
247	B	335	ARG	1	0.837	0.918	33.106	0.037	0.037	0.000	0.000	0.000	0.000
248	B	336	VAL	0	-0.092	-0.053	29.024	-0.004	-0.004	0.000	0.000	0.000	0.000
249	B	337	ASP	-1	-0.883	-0.924	32.476	-0.006	-0.006	0.000	0.000	0.000	0.000
250	B	338	TYR	0	-0.036	-0.026	26.730	-0.009	-0.009	0.000	0.000	0.000	0.000
251	B	339	ARG	1	0.830	0.878	31.528	0.018	0.018	0.000	0.000	0.000	0.000
252	B	340	PRO	0	0.038	0.044	31.281	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	341	ILE	0	-0.073	-0.024	31.038	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	342	THR	0	-0.012	-0.035	31.093	0.001	0.001	0.000	0.000	0.000	0.000
255	B	343	ASP	-1	-0.828	-0.915	29.516	0.000	0.000	0.000	0.000	0.000	0.000
256	B	344	SER	0	-0.011	-0.024	31.811	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	345	GLU	-1	-0.772	-0.826	34.821	-0.010	-0.010	0.000	0.000	0.000	0.000
258	B	346	ALA	0	0.015	0.002	30.395	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	347	MET	0	-0.044	-0.013	31.141	-0.009	-0.009	0.000	0.000	0.000	0.000
260	B	348	ASP	-1	-0.863	-0.943	33.640	-0.024	-0.024	0.000	0.000	0.000	0.000
261	B	349	ALA	0	-0.063	-0.027	34.228	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	350	PHE	0	0.026	0.010	28.692	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	351	GLY	0	0.024	0.009	33.683	-0.004	-0.004	0.000	0.000	0.000	0.000
264	B	352	LEU	0	-0.015	-0.018	36.809	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	353	LEU	0	0.014	0.027	33.176	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	354	CYS	0	-0.059	-0.004	34.770	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	355	ARG	1	0.931	0.944	37.042	0.035	0.035	0.000	0.000	0.000	0.000
268	B	356	MET	0	-0.077	-0.004	40.311	0.002	0.002	0.000	0.000	0.000	0.000
269	B	357	GLU	-1	-0.762	-0.890	37.975	-0.060	-0.060	0.000	0.000	0.000	0.000
270	B	358	GLY	0	-0.021	0.009	38.408	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	359	ILE	0	-0.059	-0.029	32.549	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	360	ILE	0	0.023	-0.009	30.344	0.006	0.006	0.000	0.000	0.000	0.000
273	B	361	PRO	0	-0.009	0.019	29.475	-0.010	-0.010	0.000	0.000	0.000	0.000
274	B	362	ALA	0	0.044	0.023	24.176	0.002	0.002	0.000	0.000	0.000	0.000
275	B	363	ILE	0	0.014	-0.029	25.510	0.008	0.008	0.000	0.000	0.000	0.000
276	B	364	GLU	-1	-0.846	-0.902	21.701	-0.125	-0.125	0.000	0.000	0.000	0.000
277	B	365	SER	0	0.037	0.001	25.189	0.005	0.005	0.000	0.000	0.000	0.000
278	B	366	ALA	0	-0.040	-0.016	27.848	0.005	0.005	0.000	0.000	0.000	0.000
279	B	367	HIS	0	0.013	-0.010	27.480	0.013	0.013	0.000	0.000	0.000	0.000
280	B	368	ALA	0	-0.005	-0.002	28.893	0.004	0.004	0.000	0.000	0.000	0.000
281	B	369	VAL	0	0.010	-0.005	30.751	0.003	0.003	0.000	0.000	0.000	0.000
282	B	370	ALA	0	-0.008	0.000	33.338	0.003	0.003	0.000	0.000	0.000	0.000
283	B	371	GLY	0	0.056	0.003	33.683	0.003	0.003	0.000	0.000	0.000	0.000
284	B	372	ALA	0	-0.018	-0.012	34.979	0.002	0.002	0.000	0.000	0.000	0.000
285	B	373	LEU	0	-0.039	-0.019	36.674	0.002	0.002	0.000	0.000	0.000	0.000
286	B	374	LYS	1	0.879	0.927	36.959	0.013	0.013	0.000	0.000	0.000	0.000
287	B	375	LEU	0	0.029	0.039	37.230	0.002	0.002	0.000	0.000	0.000	0.000
288	B	376	GLY	0	0.020	-0.010	40.263	0.001	0.001	0.000	0.000	0.000	0.000
289	B	377	VAL	0	-0.053	-0.019	42.679	0.001	0.001	0.000	0.000	0.000	0.000
290	B	378	GLU	-1	-0.909	-0.918	41.518	-0.014	-0.014	0.000	0.000	0.000	0.000
291	B	379	LEU	0	-0.030	-0.027	41.795	0.001	0.001	0.000	0.000	0.000	0.000
292	B	380	GLY	0	0.040	0.039	45.579	0.000	0.000	0.000	0.000	0.000	0.000
293	B	381	ARG	1	0.945	0.956	47.277	0.025	0.025	0.000	0.000	0.000	0.000
294	B	382	GLY	0	-0.046	-0.028	48.989	0.001	0.001	0.000	0.000	0.000	0.000
295	B	383	ALA	0	0.030	0.039	44.080	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	384	VAL	0	-0.054	-0.026	41.003	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	385	ILE	0	0.039	0.020	36.841	0.001	0.001	0.000	0.000	0.000	0.000
298	B	386	VAL	0	-0.013	-0.008	33.408	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	387	VAL	0	0.022	-0.003	31.506	0.003	0.003	0.000	0.000	0.000	0.000
300	B	388	ASN	0	-0.061	-0.037	25.459	-0.010	-0.010	0.000	0.000	0.000	0.000
301	B	389	LEU	0	-0.037	-0.012	28.467	0.007	0.007	0.000	0.000	0.000	0.000
302	B	390	SER	0	-0.002	-0.003	23.271	-0.007	-0.007	0.000	0.000	0.000	0.000
303	B	391	GLY	0	0.050	0.021	21.728	0.011	0.011	0.000	0.000	0.000	0.000
304	B	392	ARG	1	0.818	0.881	20.577	0.236	0.236	0.000	0.000	0.000	0.000
305	B	393	GLY	0	0.025	0.024	23.747	0.011	0.011	0.000	0.000	0.000	0.000
306	B	394	ASP	-1	-0.886	-0.923	23.829	-0.167	-0.167	0.000	0.000	0.000	0.000
307	B	395	LYS	1	0.901	0.910	19.888	0.092	0.092	0.000	0.000	0.000	0.000
308	B	396	ASP	-1	-0.766	-0.854	23.681	-0.074	-0.074	0.000	0.000	0.000	0.000
309	B	397	VAL	0	-0.003	0.006	26.040	0.010	0.010	0.000	0.000	0.000	0.000
310	B	398	GLU	-1	-0.896	-0.947	25.072	-0.071	-0.071	0.000	0.000	0.000	0.000
311	B	399	THR	0	0.029	0.004	25.440	0.009	0.009	0.000	0.000	0.000	0.000
312	B	400	ALA	0	0.014	0.000	28.508	0.007	0.007	0.000	0.000	0.000	0.000
313	B	401	ALA	0	-0.039	-0.026	31.241	0.005	0.005	0.000	0.000	0.000	0.000
314	B	402	LYS	1	0.951	0.967	29.298	0.015	0.015	0.000	0.000	0.000	0.000
315	B	403	TRP	0	0.006	0.067	32.170	0.003	0.003	0.000	0.000	0.000	0.000
316	B	404	PHE	0	-0.109	-0.090	34.040	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:29:TYR)