FMO DATABASE

FMODB ID: JL819

Calculation Name: 1GYD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GYD

Chain ID: B

ChEMBL ID:

UniProt ID: P95470

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5072309.23229
FMO2-HF: Nuclear repulsion	4947680.41463
FMO2-HF: Total energy	-124628.81766
FMO2-MP2: Total energy	-124998.278244

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:33:GLN)

Summations of interaction energy for fragment #1(B:33: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.
-54.769	-43.016	22.298	-14.347	-19.702	-0.04

Interaction energy analysis for fragmet #1(B:33:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.039

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	35	ASP	-1	-0.853	-0.907	3.784	-1.649	-0.157	-0.002	-0.576	-0.914	0.001
4	B	36	VAL	0	-0.035	-0.023	5.740	0.277	0.277	0.000	0.000	0.000	0.000
5	B	37	HIS	0	0.004	-0.022	8.527	0.135	0.135	0.000	0.000	0.000	0.000
6	B	38	ASP	-1	-0.771	-0.830	11.475	0.260	0.260	0.000	0.000	0.000	0.000
7	B	39	PRO	0	-0.030	0.008	10.325	-0.070	-0.070	0.000	0.000	0.000	0.000
8	B	40	VAL	0	0.040	0.044	12.789	0.064	0.064	0.000	0.000	0.000	0.000
9	B	41	MET	0	-0.050	-0.050	11.392	0.016	0.016	0.000	0.000	0.000	0.000
10	B	42	THR	0	0.010	0.017	16.151	-0.043	-0.043	0.000	0.000	0.000	0.000
11	B	43	ARG	1	0.793	0.867	18.155	-0.426	-0.426	0.000	0.000	0.000	0.000
12	B	44	GLU	-1	-0.756	-0.831	20.434	0.225	0.225	0.000	0.000	0.000	0.000
13	B	45	GLY	0	0.003	-0.002	22.349	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	46	ASP	-1	-0.896	-0.952	21.525	0.332	0.332	0.000	0.000	0.000	0.000
15	B	47	THR	0	-0.111	-0.055	17.399	0.045	0.045	0.000	0.000	0.000	0.000
16	B	48	TRP	0	-0.011	-0.001	14.399	0.010	0.010	0.000	0.000	0.000	0.000
17	B	49	TYR	0	-0.024	-0.023	15.347	-0.012	-0.012	0.000	0.000	0.000	0.000
18	B	50	LEU	0	-0.010	0.004	9.023	0.053	0.053	0.000	0.000	0.000	0.000
19	B	51	PHE	0	0.017	-0.002	13.728	-0.096	-0.096	0.000	0.000	0.000	0.000
20	B	52	SER	0	0.012	-0.005	11.476	0.096	0.096	0.000	0.000	0.000	0.000
21	B	53	THR	0	0.006	-0.033	13.508	-0.061	-0.061	0.000	0.000	0.000	0.000
22	B	54	GLY	0	0.006	0.014	13.828	-0.050	-0.050	0.000	0.000	0.000	0.000
23	B	55	PRO	0	-0.028	-0.023	16.050	0.034	0.034	0.000	0.000	0.000	0.000
24	B	56	GLY	0	-0.021	0.001	18.693	0.008	0.008	0.000	0.000	0.000	0.000
25	B	57	ILE	0	0.014	0.018	17.283	0.025	0.025	0.000	0.000	0.000	0.000
26	B	58	THR	0	0.008	0.005	12.416	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	59	ILE	0	0.021	0.017	14.840	0.063	0.063	0.000	0.000	0.000	0.000
28	B	60	TYR	0	-0.042	-0.022	8.866	-0.048	-0.048	0.000	0.000	0.000	0.000
29	B	61	SER	0	0.023	0.001	12.568	0.044	0.044	0.000	0.000	0.000	0.000
30	B	62	SER	0	0.027	0.010	10.826	0.033	0.033	0.000	0.000	0.000	0.000
31	B	63	LYS	1	0.998	0.987	12.887	-0.359	-0.359	0.000	0.000	0.000	0.000
32	B	64	ASP	-1	-0.800	-0.883	11.258	0.836	0.836	0.000	0.000	0.000	0.000
33	B	65	ARG	1	0.920	0.981	11.513	-0.878	-0.878	0.000	0.000	0.000	0.000
34	B	66	VAL	0	-0.011	0.016	7.010	0.331	0.331	0.000	0.000	0.000	0.000
35	B	67	ASN	0	-0.057	-0.056	6.470	0.140	0.140	0.000	0.000	0.000	0.000
36	B	68	TRP	0	0.015	0.003	6.433	-0.247	-0.247	0.000	0.000	0.000	0.000
37	B	69	ARG	1	0.927	0.967	8.359	-0.225	-0.225	0.000	0.000	0.000	0.000
38	B	70	TYR	0	0.020	0.010	8.724	0.050	0.050	0.000	0.000	0.000	0.000
39	B	71	SER	0	-0.043	-0.025	12.887	0.021	0.021	0.000	0.000	0.000	0.000
40	B	72	ASP	-1	-0.786	-0.873	16.249	0.089	0.089	0.000	0.000	0.000	0.000
41	B	73	ARG	1	0.829	0.921	17.117	0.014	0.014	0.000	0.000	0.000	0.000
42	B	74	ALA	0	0.023	0.024	19.274	0.001	0.001	0.000	0.000	0.000	0.000
43	B	75	PHE	0	-0.040	-0.002	22.011	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	76	ALA	0	0.035	0.014	22.677	-0.011	-0.011	0.000	0.000	0.000	0.000
45	B	77	THR	0	-0.014	-0.013	23.832	-0.013	-0.013	0.000	0.000	0.000	0.000
46	B	78	GLU	-1	-0.787	-0.896	24.378	-0.021	-0.021	0.000	0.000	0.000	0.000
47	B	79	PRO	0	0.028	0.022	25.710	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	80	THR	0	-0.002	-0.008	28.902	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	81	TRP	0	-0.010	-0.014	28.686	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	82	ALA	0	0.011	0.007	28.206	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	83	LYS	1	0.839	0.890	28.389	0.028	0.028	0.000	0.000	0.000	0.000
52	B	84	ARG	1	0.756	0.851	32.103	-0.046	-0.046	0.000	0.000	0.000	0.000
53	B	85	VAL	0	-0.038	0.004	30.963	0.000	0.000	0.000	0.000	0.000	0.000
54	B	86	SER	0	-0.031	-0.025	27.973	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	87	PRO	0	0.039	0.010	30.528	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	88	SER	0	-0.040	-0.022	28.530	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	89	PHE	0	-0.060	-0.012	23.635	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	90	ASP	-1	-0.811	-0.917	22.551	-0.078	-0.078	0.000	0.000	0.000	0.000
59	B	91	GLY	0	-0.008	-0.001	23.376	-0.018	-0.018	0.000	0.000	0.000	0.000
60	B	92	HIS	0	-0.087	-0.050	16.985	0.018	0.018	0.000	0.000	0.000	0.000
61	B	93	LEU	0	-0.021	0.001	20.207	0.010	0.010	0.000	0.000	0.000	0.000
62	B	94	TRP	0	-0.012	-0.034	18.595	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	95	ALA	0	0.002	0.006	17.805	0.002	0.002	0.000	0.000	0.000	0.000
64	B	96	PRO	0	-0.011	-0.011	16.650	-0.015	-0.015	0.000	0.000	0.000	0.000
65	B	97	ASP	-1	-0.780	-0.902	19.014	0.427	0.427	0.000	0.000	0.000	0.000
66	B	98	ILE	0	-0.090	-0.029	18.855	-0.040	-0.040	0.000	0.000	0.000	0.000
67	B	99	TYR	0	0.048	0.020	21.621	0.028	0.028	0.000	0.000	0.000	0.000
68	B	100	GLN	0	-0.055	-0.030	23.227	-0.038	-0.038	0.000	0.000	0.000	0.000
69	B	101	HIS	0	0.032	0.011	27.043	0.007	0.007	0.000	0.000	0.000	0.000
70	B	102	LYS	1	0.852	0.930	30.808	-0.154	-0.154	0.000	0.000	0.000	0.000
71	B	103	GLY	0	0.004	0.001	31.237	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	104	LEU	0	-0.035	0.002	29.903	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	105	PHE	0	0.005	-0.012	23.497	0.019	0.019	0.000	0.000	0.000	0.000
74	B	106	TYR	0	-0.038	-0.031	26.487	-0.018	-0.018	0.000	0.000	0.000	0.000
75	B	107	LEU	0	-0.018	-0.008	19.928	0.024	0.024	0.000	0.000	0.000	0.000
76	B	108	TYR	0	0.004	-0.032	23.635	-0.025	-0.025	0.000	0.000	0.000	0.000
77	B	109	TYR	0	-0.018	-0.037	22.136	0.013	0.013	0.000	0.000	0.000	0.000
78	B	110	SER	0	0.028	0.017	22.343	-0.009	-0.009	0.000	0.000	0.000	0.000
79	B	111	VAL	0	-0.046	-0.002	23.330	-0.014	-0.014	0.000	0.000	0.000	0.000
80	B	112	SER	0	0.054	0.002	24.666	0.005	0.005	0.000	0.000	0.000	0.000
81	B	113	ALA	0	0.010	0.012	26.239	-0.018	-0.018	0.000	0.000	0.000	0.000
82	B	114	PHE	0	0.020	0.007	22.311	0.008	0.008	0.000	0.000	0.000	0.000
83	B	115	GLY	0	-0.016	-0.008	25.501	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	116	LYS	1	0.910	0.956	27.753	0.025	0.025	0.000	0.000	0.000	0.000
85	B	117	ASN	0	0.049	0.023	28.687	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	118	THR	0	-0.047	0.003	30.635	0.002	0.002	0.000	0.000	0.000	0.000
87	B	119	SER	0	0.012	-0.002	27.878	-0.012	-0.012	0.000	0.000	0.000	0.000
88	B	120	ALA	0	-0.006	-0.002	28.517	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	121	ILE	0	0.030	0.033	26.015	0.002	0.002	0.000	0.000	0.000	0.000
90	B	122	GLY	0	-0.001	0.004	26.953	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	123	VAL	0	-0.007	-0.003	26.916	0.017	0.017	0.000	0.000	0.000	0.000
92	B	124	THR	0	-0.007	0.013	25.339	-0.014	-0.014	0.000	0.000	0.000	0.000
93	B	125	VAL	0	0.017	0.005	26.754	0.017	0.017	0.000	0.000	0.000	0.000
94	B	126	ASN	0	0.063	0.029	24.960	-0.019	-0.019	0.000	0.000	0.000	0.000
95	B	127	LYS	1	0.894	0.943	27.935	-0.108	-0.108	0.000	0.000	0.000	0.000
96	B	128	THR	0	-0.098	-0.072	25.498	0.004	0.004	0.000	0.000	0.000	0.000
97	B	129	LEU	0	-0.026	-0.017	20.131	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	130	ASN	0	-0.003	0.011	20.991	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	131	PRO	0	0.045	0.007	19.552	-0.016	-0.016	0.000	0.000	0.000	0.000
100	B	132	ALA	0	-0.047	-0.013	22.825	-0.017	-0.017	0.000	0.000	0.000	0.000
101	B	133	SER	0	-0.032	-0.010	25.036	-0.011	-0.011	0.000	0.000	0.000	0.000
102	B	134	PRO	0	0.022	-0.006	27.477	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	135	ASP	-1	-0.883	-0.934	30.463	0.117	0.117	0.000	0.000	0.000	0.000
104	B	136	TYR	0	-0.096	-0.064	21.920	0.011	0.011	0.000	0.000	0.000	0.000
105	B	137	ARG	1	0.844	0.903	27.509	-0.098	-0.098	0.000	0.000	0.000	0.000
106	B	138	TRP	0	0.005	0.005	21.717	0.010	0.010	0.000	0.000	0.000	0.000
107	B	139	GLU	-1	-0.892	-0.926	27.566	0.080	0.080	0.000	0.000	0.000	0.000
108	B	140	ASP	-1	-0.737	-0.880	29.750	0.100	0.100	0.000	0.000	0.000	0.000
109	B	141	LYS	1	0.861	0.928	30.746	-0.110	-0.110	0.000	0.000	0.000	0.000
110	B	142	GLY	0	-0.016	0.015	31.568	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	143	ILE	0	-0.055	-0.029	31.352	0.009	0.009	0.000	0.000	0.000	0.000
112	B	144	VAL	0	-0.006	0.004	29.896	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	145	ILE	0	-0.005	-0.014	31.005	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	146	GLU	-1	-0.746	-0.853	31.517	0.053	0.053	0.000	0.000	0.000	0.000
115	B	147	SER	0	-0.058	-0.034	31.646	0.004	0.004	0.000	0.000	0.000	0.000
116	B	148	VAL	0	-0.029	-0.030	33.795	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	149	PRO	0	0.039	0.013	34.672	0.002	0.002	0.000	0.000	0.000	0.000
118	B	150	GLN	0	-0.039	-0.031	36.971	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	151	ARG	1	0.779	0.890	37.254	-0.060	-0.060	0.000	0.000	0.000	0.000
120	B	152	ASP	-1	-0.761	-0.844	35.756	0.071	0.071	0.000	0.000	0.000	0.000
121	B	153	LEU	0	-0.012	-0.007	35.833	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	154	TRP	0	0.026	-0.017	31.952	0.012	0.012	0.000	0.000	0.000	0.000
123	B	155	ASN	0	0.094	0.065	26.629	-0.017	-0.017	0.000	0.000	0.000	0.000
124	B	156	ALA	0	-0.027	-0.011	28.518	0.017	0.017	0.000	0.000	0.000	0.000
125	B	157	ILE	0	-0.019	-0.027	22.863	-0.013	-0.013	0.000	0.000	0.000	0.000
126	B	158	ASP	-1	-0.822	-0.936	21.724	0.230	0.230	0.000	0.000	0.000	0.000
127	B	159	PRO	0	0.007	-0.006	22.687	0.008	0.008	0.000	0.000	0.000	0.000
128	B	160	ALA	0	-0.005	0.007	22.517	0.031	0.031	0.000	0.000	0.000	0.000
129	B	161	ILE	0	-0.056	-0.012	24.167	-0.030	-0.030	0.000	0.000	0.000	0.000
130	B	162	ILE	0	-0.026	-0.007	26.022	0.025	0.025	0.000	0.000	0.000	0.000
131	B	163	ALA	0	0.011	0.012	28.574	-0.023	-0.023	0.000	0.000	0.000	0.000
132	B	164	ASP	-1	-0.742	-0.878	31.661	0.188	0.188	0.000	0.000	0.000	0.000
133	B	165	ASP	-1	-0.848	-0.911	34.445	0.214	0.214	0.000	0.000	0.000	0.000
134	B	166	HIS	0	-0.065	-0.023	37.110	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	167	GLY	0	-0.016	-0.004	37.318	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	168	GLN	0	-0.038	-0.006	36.957	-0.014	-0.014	0.000	0.000	0.000	0.000
137	B	169	VAL	0	-0.008	-0.007	30.970	0.013	0.013	0.000	0.000	0.000	0.000
138	B	170	TRP	0	-0.040	-0.042	31.729	-0.017	-0.017	0.000	0.000	0.000	0.000
139	B	171	MET	0	0.018	0.034	27.538	0.012	0.012	0.000	0.000	0.000	0.000
140	B	172	SER	0	-0.047	-0.023	26.191	-0.010	-0.010	0.000	0.000	0.000	0.000
141	B	173	PHE	0	-0.028	-0.026	25.950	0.008	0.008	0.000	0.000	0.000	0.000
142	B	174	GLY	0	0.028	0.008	25.939	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	175	SER	0	0.014	-0.025	23.644	0.012	0.012	0.000	0.000	0.000	0.000
144	B	176	PHE	0	-0.036	-0.010	23.524	-0.029	-0.029	0.000	0.000	0.000	0.000
145	B	177	TRP	0	-0.037	-0.012	28.130	0.008	0.008	0.000	0.000	0.000	0.000
146	B	178	GLY	0	-0.023	-0.005	31.993	0.001	0.001	0.000	0.000	0.000	0.000
147	B	179	GLY	0	-0.059	-0.020	29.761	0.005	0.005	0.000	0.000	0.000	0.000
148	B	180	LEU	0	-0.032	-0.012	25.658	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	181	LYS	1	0.805	0.898	29.625	-0.135	-0.135	0.000	0.000	0.000	0.000
150	B	182	LEU	0	0.029	0.016	30.288	0.015	0.015	0.000	0.000	0.000	0.000
151	B	183	PHE	0	0.009	0.003	31.134	-0.013	-0.013	0.000	0.000	0.000	0.000
152	B	184	LYS	1	0.866	0.943	33.684	-0.120	-0.120	0.000	0.000	0.000	0.000
153	B	185	LEU	0	-0.006	0.009	30.544	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	186	ASN	0	0.029	-0.018	35.237	0.004	0.004	0.000	0.000	0.000	0.000
155	B	187	ASP	-1	-0.858	-0.932	36.494	0.136	0.136	0.000	0.000	0.000	0.000
156	B	188	ASP	-1	-0.874	-0.904	36.195	0.122	0.122	0.000	0.000	0.000	0.000
157	B	189	LEU	0	0.011	0.015	30.880	0.006	0.006	0.000	0.000	0.000	0.000
158	B	190	THR	0	-0.029	-0.037	31.813	0.005	0.005	0.000	0.000	0.000	0.000
159	B	191	ARG	1	0.864	0.921	33.683	-0.104	-0.104	0.000	0.000	0.000	0.000
160	B	192	PRO	0	-0.001	0.013	35.549	0.007	0.007	0.000	0.000	0.000	0.000
161	B	193	ALA	0	-0.042	-0.024	36.965	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	194	GLU	-1	-0.863	-0.910	39.723	0.082	0.082	0.000	0.000	0.000	0.000
163	B	195	PRO	0	-0.037	-0.052	43.133	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	196	GLN	0	-0.047	-0.009	39.494	0.009	0.009	0.000	0.000	0.000	0.000
165	B	197	GLU	-1	-0.824	-0.896	39.687	0.127	0.127	0.000	0.000	0.000	0.000
166	B	198	TRP	0	-0.036	-0.033	34.244	0.012	0.012	0.000	0.000	0.000	0.000
167	B	199	HIS	0	-0.027	-0.026	35.630	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	200	SER	0	-0.067	-0.034	34.219	0.004	0.004	0.000	0.000	0.000	0.000
169	B	201	ILE	0	0.012	0.008	28.648	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	202	ALA	0	0.013	0.007	28.460	0.010	0.010	0.000	0.000	0.000	0.000
171	B	203	LYS	1	0.898	0.956	30.513	-0.127	-0.127	0.000	0.000	0.000	0.000
172	B	204	LEU	0	-0.010	0.007	27.202	0.004	0.004	0.000	0.000	0.000	0.000
173	B	205	GLU	-1	-0.926	-0.957	31.680	0.067	0.067	0.000	0.000	0.000	0.000
174	B	206	ARG	1	0.872	0.920	33.730	-0.053	-0.053	0.000	0.000	0.000	0.000
175	B	207	SER	0	0.014	0.024	36.347	0.002	0.002	0.000	0.000	0.000	0.000
176	B	208	VAL	0	0.031	-0.016	39.395	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	209	LEU	0	-0.018	0.000	41.344	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	210	MET	0	-0.086	-0.019	35.229	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	211	ASP	-1	-0.741	-0.850	38.445	0.008	0.008	0.000	0.000	0.000	0.000
180	B	212	ASP	-1	-0.859	-0.945	37.373	0.040	0.040	0.000	0.000	0.000	0.000
181	B	213	SER	0	-0.055	-0.041	35.741	0.006	0.006	0.000	0.000	0.000	0.000
182	B	214	GLN	0	-0.100	-0.043	33.435	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	215	ALA	0	0.063	0.039	28.725	0.008	0.008	0.000	0.000	0.000	0.000
184	B	216	GLY	0	0.050	0.010	30.855	0.013	0.013	0.000	0.000	0.000	0.000
185	B	217	SER	0	-0.030	-0.024	29.900	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	218	ALA	0	-0.008	0.007	29.475	0.007	0.007	0.000	0.000	0.000	0.000
187	B	219	GLN	0	-0.017	-0.010	24.243	0.013	0.013	0.000	0.000	0.000	0.000
188	B	220	ILE	0	0.004	-0.012	24.172	0.024	0.024	0.000	0.000	0.000	0.000
189	B	221	GLU	-1	-0.835	-0.875	20.109	0.173	0.173	0.000	0.000	0.000	0.000
190	B	222	ALA	0	0.020	0.027	19.601	0.035	0.035	0.000	0.000	0.000	0.000
191	B	223	PRO	0	-0.050	0.003	21.325	0.040	0.040	0.000	0.000	0.000	0.000
192	B	224	PHE	0	0.074	0.026	20.403	0.026	0.026	0.000	0.000	0.000	0.000
193	B	225	ILE	0	-0.011	-0.004	22.684	0.001	0.001	0.000	0.000	0.000	0.000
194	B	226	LEU	0	-0.001	0.010	21.552	0.007	0.007	0.000	0.000	0.000	0.000
195	B	227	ARG	1	0.810	0.888	24.957	-0.262	-0.262	0.000	0.000	0.000	0.000
196	B	228	LYS	1	0.861	0.905	24.702	-0.420	-0.420	0.000	0.000	0.000	0.000
197	B	229	GLY	0	0.020	0.015	28.080	-0.012	-0.012	0.000	0.000	0.000	0.000
198	B	230	ASP	-1	-0.885	-0.943	31.468	0.212	0.212	0.000	0.000	0.000	0.000
199	B	231	TYR	0	-0.024	-0.017	30.454	-0.023	-0.023	0.000	0.000	0.000	0.000
200	B	232	TYR	0	0.016	0.012	29.114	0.020	0.020	0.000	0.000	0.000	0.000
201	B	233	TYR	0	-0.076	-0.077	24.917	-0.018	-0.018	0.000	0.000	0.000	0.000
202	B	234	LEU	0	0.013	0.014	25.227	0.015	0.015	0.000	0.000	0.000	0.000
203	B	235	PHE	0	-0.008	-0.021	20.229	0.008	0.008	0.000	0.000	0.000	0.000
204	B	236	ALA	0	0.045	0.020	21.987	-0.028	-0.028	0.000	0.000	0.000	0.000
205	B	237	SER	0	0.028	0.016	18.461	0.075	0.075	0.000	0.000	0.000	0.000
206	B	238	TRP	0	0.010	0.002	20.173	-0.054	-0.054	0.000	0.000	0.000	0.000
207	B	239	GLY	0	-0.014	-0.002	20.273	0.027	0.027	0.000	0.000	0.000	0.000
208	B	240	LEU	0	-0.024	-0.026	20.673	0.006	0.006	0.000	0.000	0.000	0.000
209	B	241	CYS	0	0.023	-0.007	15.648	-0.045	-0.045	0.000	0.000	0.000	0.000
210	B	243	ARG	1	0.926	0.944	16.494	0.061	0.061	0.000	0.000	0.000	0.000
211	B	244	LYS	1	0.839	0.916	13.270	0.807	0.807	0.000	0.000	0.000	0.000
212	B	245	GLY	0	0.028	0.023	14.585	-0.019	-0.019	0.000	0.000	0.000	0.000
213	B	246	ASP	-1	-0.854	-0.905	16.112	-0.154	-0.154	0.000	0.000	0.000	0.000
214	B	247	SER	0	-0.089	-0.042	15.150	0.037	0.037	0.000	0.000	0.000	0.000
215	B	248	THR	0	0.017	0.009	16.956	0.019	0.019	0.000	0.000	0.000	0.000
216	B	249	TYR	0	-0.131	-0.074	14.811	0.058	0.058	0.000	0.000	0.000	0.000
217	B	250	HIS	0	-0.030	-0.027	16.146	0.055	0.055	0.000	0.000	0.000	0.000
218	B	251	LEU	0	0.017	0.031	14.977	-0.014	-0.014	0.000	0.000	0.000	0.000
219	B	252	VAL	0	-0.010	-0.001	18.609	-0.010	-0.010	0.000	0.000	0.000	0.000
220	B	253	VAL	0	-0.013	-0.016	22.091	0.026	0.026	0.000	0.000	0.000	0.000
221	B	254	GLY	0	0.051	0.016	24.086	-0.032	-0.032	0.000	0.000	0.000	0.000
222	B	255	ARG	1	0.801	0.890	27.257	-0.239	-0.239	0.000	0.000	0.000	0.000
223	B	256	SER	0	0.015	0.000	29.841	-0.024	-0.024	0.000	0.000	0.000	0.000
224	B	257	LYS	1	0.817	0.907	32.823	-0.203	-0.203	0.000	0.000	0.000	0.000
225	B	258	GLN	0	0.052	0.033	35.520	0.005	0.005	0.000	0.000	0.000	0.000
226	B	259	VAL	0	0.070	0.046	31.227	0.006	0.006	0.000	0.000	0.000	0.000
227	B	260	THR	0	-0.002	0.011	32.849	0.011	0.011	0.000	0.000	0.000	0.000
228	B	261	GLY	0	-0.024	0.039	34.148	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	262	PRO	0	-0.028	-0.029	35.067	-0.007	-0.007	0.000	0.000	0.000	0.000
230	B	263	TYR	0	0.008	-0.034	29.426	0.011	0.011	0.000	0.000	0.000	0.000
231	B	264	LEU	0	-0.016	0.004	31.960	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	265	ASP	-1	-0.712	-0.847	28.593	0.227	0.227	0.000	0.000	0.000	0.000
233	B	266	LYS	1	0.804	0.881	26.393	-0.316	-0.316	0.000	0.000	0.000	0.000
234	B	267	THR	0	-0.143	-0.080	30.544	-0.015	-0.015	0.000	0.000	0.000	0.000
235	B	268	GLY	0	0.015	0.010	33.156	-0.014	-0.014	0.000	0.000	0.000	0.000
236	B	269	ARG	1	0.858	0.944	32.420	-0.153	-0.153	0.000	0.000	0.000	0.000
237	B	270	ASP	-1	-0.792	-0.916	32.532	0.177	0.177	0.000	0.000	0.000	0.000
238	B	271	MET	0	0.032	0.029	25.725	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	272	ASN	0	-0.062	-0.042	31.135	-0.009	-0.009	0.000	0.000	0.000	0.000
240	B	273	GLN	0	-0.072	-0.032	33.785	-0.018	-0.018	0.000	0.000	0.000	0.000
241	B	274	GLY	0	0.051	0.018	30.592	-0.009	-0.009	0.000	0.000	0.000	0.000
242	B	275	GLY	0	-0.059	-0.014	30.287	0.001	0.001	0.000	0.000	0.000	0.000
243	B	276	GLY	0	0.032	-0.010	26.572	0.008	0.008	0.000	0.000	0.000	0.000
244	B	277	SER	0	-0.043	-0.006	25.731	-0.016	-0.016	0.000	0.000	0.000	0.000
245	B	278	LEU	0	0.001	-0.002	19.231	0.025	0.025	0.000	0.000	0.000	0.000
246	B	279	LEU	0	-0.023	0.007	17.775	-0.008	-0.008	0.000	0.000	0.000	0.000
247	B	280	ILE	0	0.021	-0.001	12.516	0.040	0.040	0.000	0.000	0.000	0.000
248	B	281	LYS	1	0.963	0.985	16.026	-0.403	-0.403	0.000	0.000	0.000	0.000
249	B	282	GLY	0	0.050	0.030	12.841	0.094	0.094	0.000	0.000	0.000	0.000
250	B	283	ASN	0	-0.019	-0.037	11.145	-0.272	-0.272	0.000	0.000	0.000	0.000
251	B	284	LYS	1	0.949	0.960	12.790	0.190	0.190	0.000	0.000	0.000	0.000
252	B	285	ARG	1	0.805	0.896	7.707	-0.271	-0.271	0.000	0.000	0.000	0.000
253	B	286	TRP	0	-0.012	-0.009	2.595	-1.330	0.196	0.267	-0.710	-1.082	0.007
254	B	287	VAL	0	0.007	0.016	9.211	0.125	0.125	0.000	0.000	0.000	0.000
255	B	288	GLY	0	0.029	0.020	12.253	-0.063	-0.063	0.000	0.000	0.000	0.000
256	B	289	LEU	0	-0.055	-0.050	10.892	0.124	0.124	0.000	0.000	0.000	0.000
257	B	290	GLY	0	-0.016	-0.014	12.473	-0.143	-0.143	0.000	0.000	0.000	0.000
258	B	291	HIS	0	0.051	0.024	13.620	0.126	0.126	0.000	0.000	0.000	0.000
259	B	292	ASN	0	-0.039	-0.028	14.914	0.011	0.011	0.000	0.000	0.000	0.000
260	B	293	SER	0	0.055	0.022	15.274	-0.084	-0.084	0.000	0.000	0.000	0.000
261	B	294	ALA	0	-0.042	-0.026	16.581	0.110	0.110	0.000	0.000	0.000	0.000
262	B	295	TYR	0	0.037	0.024	16.282	-0.057	-0.057	0.000	0.000	0.000	0.000
263	B	296	THR	0	-0.004	-0.015	19.946	0.035	0.035	0.000	0.000	0.000	0.000
264	B	297	TRP	0	-0.035	-0.027	15.204	0.000	0.000	0.000	0.000	0.000	0.000
265	B	298	ASP	-1	-0.807	-0.886	21.567	0.502	0.502	0.000	0.000	0.000	0.000
266	B	299	GLY	0	0.007	0.008	24.016	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	300	LYS	1	0.865	0.937	17.781	-0.777	-0.777	0.000	0.000	0.000	0.000
268	B	301	ASP	-1	-0.764	-0.832	20.250	0.502	0.502	0.000	0.000	0.000	0.000
269	B	302	TYR	0	-0.027	-0.011	14.741	0.069	0.069	0.000	0.000	0.000	0.000
270	B	303	LEU	0	0.021	0.014	14.103	-0.111	-0.111	0.000	0.000	0.000	0.000
271	B	304	VAL	0	-0.024	-0.002	11.396	0.330	0.330	0.000	0.000	0.000	0.000
272	B	305	LEU	0	0.043	0.020	9.260	-0.249	-0.249	0.000	0.000	0.000	0.000
273	B	306	HIS	0	0.016	0.028	8.561	0.539	0.539	0.000	0.000	0.000	0.000
274	B	307	ALA	0	0.022	-0.007	6.985	-0.358	-0.358	0.000	0.000	0.000	0.000
275	B	308	TYR	0	-0.055	-0.041	7.169	0.311	0.311	0.000	0.000	0.000	0.000
276	B	309	GLU	-1	-0.803	-0.888	1.989	-24.482	-23.741	6.784	-3.834	-3.691	-0.056
277	B	310	ALA	0	-0.013	-0.009	6.195	-0.392	-0.392	0.000	0.000	0.000	0.000
278	B	311	ALA	0	-0.058	-0.023	6.435	0.223	0.223	0.000	0.000	0.000	0.000
279	B	312	ASP	-1	-0.834	-0.901	5.505	-5.528	-5.528	0.000	0.000	0.000	0.000
280	B	313	ASN	0	0.000	-0.003	7.578	0.527	0.527	0.000	0.000	0.000	0.000
281	B	314	TYR	0	0.010	-0.006	9.308	0.296	0.296	0.000	0.000	0.000	0.000
282	B	315	LEU	0	-0.017	0.019	5.913	0.452	0.452	0.000	0.000	0.000	0.000
283	B	316	GLN	0	0.034	0.012	6.724	-0.056	-0.056	0.000	0.000	0.000	0.000
284	B	317	LYS	1	0.751	0.847	2.146	4.485	5.562	3.241	-1.327	-2.992	0.002
285	B	318	LEU	0	0.024	0.017	4.409	0.470	0.567	-0.001	-0.011	-0.085	0.000
286	B	319	LYS	1	0.766	0.885	1.923	-24.412	-25.430	6.858	-2.705	-3.135	0.044
287	B	320	ILE	0	-0.028	-0.007	6.951	-1.116	-1.116	0.000	0.000	0.000	0.000
288	B	321	LEU	0	-0.020	-0.001	9.873	0.196	0.196	0.000	0.000	0.000	0.000
289	B	322	ASN	0	-0.096	-0.079	12.135	-0.317	-0.317	0.000	0.000	0.000	0.000
290	B	323	LEU	0	-0.021	-0.002	15.517	-0.010	-0.010	0.000	0.000	0.000	0.000
291	B	324	HIS	0	-0.005	-0.002	17.424	-0.119	-0.119	0.000	0.000	0.000	0.000
292	B	325	TRP	0	0.006	-0.038	21.221	-0.007	-0.007	0.000	0.000	0.000	0.000
293	B	326	ASP	-1	-0.732	-0.855	24.671	0.322	0.322	0.000	0.000	0.000	0.000
294	B	327	GLY	0	-0.003	-0.019	26.957	-0.008	-0.008	0.000	0.000	0.000	0.000
295	B	328	GLU	-1	-0.889	-0.924	29.862	0.237	0.237	0.000	0.000	0.000	0.000
296	B	329	GLY	0	0.012	0.028	29.281	-0.012	-0.012	0.000	0.000	0.000	0.000
297	B	330	TRP	0	-0.023	-0.003	26.041	0.008	0.008	0.000	0.000	0.000	0.000
298	B	331	PRO	0	0.020	0.020	21.089	0.007	0.007	0.000	0.000	0.000	0.000
299	B	332	GLN	0	-0.055	-0.028	20.581	-0.007	-0.007	0.000	0.000	0.000	0.000
300	B	333	VAL	0	0.013	0.002	14.967	0.042	0.042	0.000	0.000	0.000	0.000
301	B	334	ASP	-1	-0.804	-0.880	14.915	0.701	0.701	0.000	0.000	0.000	0.000
302	B	335	GLU	-1	-0.843	-0.928	12.672	0.807	0.807	0.000	0.000	0.000	0.000
303	B	336	LYS	1	0.866	0.901	11.073	-0.439	-0.439	0.000	0.000	0.000	0.000
304	B	337	GLU	-1	-0.823	-0.889	9.816	1.575	1.575	0.000	0.000	0.000	0.000
305	B	338	LEU	0	-0.013	0.001	7.146	0.914	0.914	0.000	0.000	0.000	0.000
306	B	339	ASP	-1	-0.833	-0.887	5.391	2.839	2.943	-0.001	-0.001	-0.102	0.000
307	B	340	SER	0	-0.016	-0.013	6.117	0.548	0.548	0.000	0.000	0.000	0.000
308	B	341	TYR	0	0.006	0.002	5.024	-0.644	-0.568	-0.001	-0.004	-0.071	0.000
309	B	342	ILE	0	-0.001	-0.001	2.507	2.455	4.193	1.272	-0.770	-2.240	0.002
310	B	343	SER	0	0.043	0.043	2.926	-6.512	-4.262	0.215	-1.005	-1.460	-0.007
311	B	344	GLN	0	-0.008	-0.023	2.326	-4.690	-1.688	3.657	-3.221	-3.438	-0.034
312	B	345	ARG	1	0.927	0.968	3.524	-0.932	-0.342	0.010	-0.182	-0.417	0.001
313	B	346	LEU	0	0.001	0.005	5.380	0.259	0.337	-0.001	-0.001	-0.075	0.000
314	B	347	LYS	1	0.902	0.943	7.101	-1.256	-1.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:33:GLN)