FMO DATABASE

FMODB ID: RY8L8

Calculation Name: 2D4A-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D4A

Chain ID: B

ChEMBL ID:

UniProt ID: Q9YEA1

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	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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4227521.218376
FMO2-HF: Nuclear repulsion	4112081.474122
FMO2-HF: Total energy	-115439.744254
FMO2-MP2: Total energy	-115773.250829

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.
-29.428	-13.744	10.388	-10.067	-16.008	-0.071

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 : 0.005 / q_NPA : 0.020

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	THR	0	-0.035	-0.017	2.762	-2.166	1.481	0.606	-1.963	-2.289	-0.002
4	B	4	ILE	0	-0.014	0.007	4.835	0.008	0.093	-0.001	-0.013	-0.071	0.000
5	B	5	LEU	0	0.053	0.025	8.070	0.387	0.387	0.000	0.000	0.000	0.000
6	B	6	GLY	0	-0.007	-0.015	10.649	-0.028	-0.028	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.026	0.025	12.829	0.076	0.076	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.053	0.036	14.249	0.050	0.050	0.000	0.000	0.000	0.000
9	B	9	LYS	1	0.912	0.959	16.694	0.099	0.099	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.044	0.030	16.364	0.011	0.011	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.046	0.037	13.315	-0.072	-0.072	0.000	0.000	0.000	0.000
12	B	12	MET	0	0.031	0.020	12.842	-0.050	-0.050	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.025	-0.005	14.787	0.002	0.002	0.000	0.000	0.000	0.000
14	B	14	THR	0	0.017	-0.022	11.126	-0.021	-0.021	0.000	0.000	0.000	0.000
15	B	15	ALA	0	0.016	0.011	10.285	-0.120	-0.120	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.041	0.026	11.262	0.005	0.005	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.049	-0.030	14.059	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.002	-0.008	7.963	-0.036	-0.036	0.000	0.000	0.000	0.000
19	B	19	MET	0	-0.005	0.023	10.334	-0.050	-0.050	0.000	0.000	0.000	0.000
20	B	20	MET	0	-0.022	-0.019	11.264	0.057	0.057	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.832	0.908	11.778	0.595	0.595	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.049	0.031	9.764	-0.024	-0.024	0.000	0.000	0.000	0.000
23	B	23	TYR	0	-0.110	-0.079	7.876	0.120	0.120	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.775	-0.880	2.259	-15.042	-12.510	4.299	-3.340	-3.492	-0.045
25	B	25	ASP	-1	-0.765	-0.851	2.559	3.176	4.544	0.872	-0.704	-1.536	-0.002
26	B	26	LEU	0	-0.059	-0.033	2.759	-5.836	-3.608	1.060	-1.538	-1.750	-0.017
27	B	27	LEU	0	0.016	0.005	2.586	-0.595	0.413	2.364	-0.713	-2.659	0.002
28	B	28	LEU	0	-0.013	-0.006	4.932	-1.622	-1.599	-0.001	-0.022	0.000	0.000
29	B	29	ILE	0	0.041	0.015	5.507	0.251	0.251	0.000	0.000	0.000	0.000
30	B	30	ALA	0	-0.047	-0.031	9.502	-0.200	-0.200	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.957	0.985	13.287	0.279	0.279	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.006	-0.001	16.283	0.013	0.013	0.000	0.000	0.000	0.000
33	B	33	PRO	0	0.053	0.027	16.724	0.040	0.040	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.023	0.019	16.434	-0.030	-0.030	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.748	0.852	16.829	-0.018	-0.018	0.000	0.000	0.000	0.000
36	B	36	PRO	0	0.014	0.011	11.585	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	37	GLN	0	0.002	-0.012	12.328	0.043	0.043	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.019	0.016	13.438	0.056	0.056	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.770	-0.888	14.629	0.098	0.098	0.000	0.000	0.000	0.000
40	B	40	ALA	0	-0.009	0.003	10.080	-0.036	-0.036	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.025	-0.007	11.862	0.059	0.059	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.944	-0.973	14.394	0.215	0.215	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.015	-0.014	10.559	-0.046	-0.046	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.006	0.001	11.595	-0.029	-0.029	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.003	0.006	12.950	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	46	ALA	0	0.033	0.020	15.813	-0.033	-0.033	0.000	0.000	0.000	0.000
47	B	47	ALA	0	-0.007	-0.019	12.404	-0.051	-0.051	0.000	0.000	0.000	0.000
48	B	48	ALA	0	-0.014	-0.001	14.337	-0.016	-0.016	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.995	-0.997	16.527	0.159	0.159	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.087	-0.054	16.620	-0.045	-0.045	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.018	0.011	17.524	-0.039	-0.039	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.050	-0.030	11.421	-0.041	-0.041	0.000	0.000	0.000	0.000
53	B	53	ASP	-1	-0.915	-0.958	12.147	0.552	0.552	0.000	0.000	0.000	0.000
54	B	54	ILE	0	-0.081	-0.020	6.990	0.212	0.212	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.872	0.914	3.883	-7.628	-7.094	0.031	-0.187	-0.378	0.002
56	B	56	ILE	0	0.028	0.016	5.309	-0.049	-0.049	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.040	-0.029	5.589	0.335	0.406	-0.001	-0.004	-0.066	0.000
58	B	58	GLY	0	0.024	0.010	7.627	-0.289	-0.289	0.000	0.000	0.000	0.000
59	B	59	SER	0	-0.029	-0.049	8.141	0.021	0.021	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.018	-0.032	9.983	-0.118	-0.118	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.007	0.022	9.602	-0.175	-0.175	0.000	0.000	0.000	0.000
62	B	62	TYR	0	0.019	-0.018	8.683	0.038	0.038	0.000	0.000	0.000	0.000
63	B	63	GLU	-1	-0.849	-0.904	8.476	-0.138	-0.138	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.841	-0.904	4.537	0.461	0.557	-0.001	-0.009	-0.086	0.000
65	B	65	MET	0	-0.068	-0.015	2.754	-2.210	-1.144	0.529	-0.492	-1.103	-0.005
66	B	66	ARG	1	0.849	0.904	4.042	-0.205	-0.102	-0.001	0.012	-0.115	0.000
67	B	67	GLY	0	-0.002	0.009	3.860	-0.279	0.056	0.006	-0.095	-0.245	0.000
68	B	68	SER	0	-0.039	-0.020	2.745	-2.239	-0.642	0.613	-0.719	-1.492	-0.005
69	B	69	ASP	-1	-0.803	-0.884	3.210	-5.820	-5.107	0.012	-0.169	-0.557	0.000
70	B	70	ILE	0	-0.025	-0.002	4.914	1.507	1.507	0.000	0.000	0.000	0.000
71	B	71	VAL	0	0.011	-0.002	6.282	-0.755	-0.755	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.003	0.006	8.447	0.471	0.471	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.013	-0.004	10.630	0.161	0.161	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.027	-0.036	12.688	0.141	0.141	0.000	0.000	0.000	0.000
75	B	75	ALA	0	-0.019	-0.026	14.599	0.087	0.087	0.000	0.000	0.000	0.000
76	B	76	GLY	0	-0.001	0.021	16.400	0.050	0.050	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.002	0.007	20.079	0.019	0.019	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.028	0.023	23.346	-0.021	-0.021	0.000	0.000	0.000	0.000
79	B	86	GLU	-1	-0.875	-0.952	32.570	-0.174	-0.174	0.000	0.000	0.000	0.000
80	B	87	GLN	0	-0.007	-0.014	31.437	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	88	LEU	0	-0.027	-0.003	26.103	0.001	0.001	0.000	0.000	0.000	0.000
82	B	89	LEU	0	0.011	0.005	27.135	-0.016	-0.016	0.000	0.000	0.000	0.000
83	B	90	GLU	-1	-0.847	-0.931	26.961	-0.179	-0.179	0.000	0.000	0.000	0.000
84	B	91	ALA	0	0.009	0.023	26.007	-0.009	-0.009	0.000	0.000	0.000	0.000
85	B	92	ASN	0	0.024	-0.012	22.620	-0.009	-0.009	0.000	0.000	0.000	0.000
86	B	93	ALA	0	0.017	0.010	22.159	-0.034	-0.034	0.000	0.000	0.000	0.000
87	B	94	ASN	0	-0.032	-0.033	23.015	-0.015	-0.015	0.000	0.000	0.000	0.000
88	B	95	THR	0	-0.045	-0.028	18.338	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	96	MET	0	-0.054	-0.033	17.396	-0.062	-0.062	0.000	0.000	0.000	0.000
90	B	97	ALA	0	0.040	0.024	18.417	-0.043	-0.043	0.000	0.000	0.000	0.000
91	B	98	ASP	-1	-0.846	-0.907	17.016	-0.274	-0.274	0.000	0.000	0.000	0.000
92	B	99	LEU	0	-0.029	-0.021	13.578	-0.020	-0.020	0.000	0.000	0.000	0.000
93	B	100	ALA	0	0.030	0.021	13.895	-0.091	-0.091	0.000	0.000	0.000	0.000
94	B	101	GLU	-1	-0.789	-0.897	15.032	-0.442	-0.442	0.000	0.000	0.000	0.000
95	B	102	LYS	1	0.757	0.867	11.699	0.314	0.314	0.000	0.000	0.000	0.000
96	B	103	ILE	0	0.024	-0.004	9.838	-0.069	-0.069	0.000	0.000	0.000	0.000
97	B	104	LYS	1	0.803	0.910	11.128	0.305	0.305	0.000	0.000	0.000	0.000
98	B	105	ALA	0	-0.024	0.002	13.206	0.016	0.016	0.000	0.000	0.000	0.000
99	B	106	TYR	0	-0.058	-0.038	8.287	0.108	0.108	0.000	0.000	0.000	0.000
100	B	107	ALA	0	0.020	0.011	7.000	-0.138	-0.138	0.000	0.000	0.000	0.000
101	B	108	LYS	1	0.912	0.948	8.635	0.483	0.483	0.000	0.000	0.000	0.000
102	B	109	ASP	-1	-0.892	-0.942	9.187	-0.866	-0.866	0.000	0.000	0.000	0.000
103	B	110	ALA	0	-0.018	0.009	8.291	-0.078	-0.078	0.000	0.000	0.000	0.000
104	B	111	ILE	0	-0.023	0.000	8.942	0.461	0.461	0.000	0.000	0.000	0.000
105	B	112	VAL	0	-0.021	-0.016	10.186	-0.325	-0.325	0.000	0.000	0.000	0.000
106	B	113	VAL	0	0.006	-0.001	12.034	0.161	0.161	0.000	0.000	0.000	0.000
107	B	114	ILE	0	-0.012	-0.002	14.034	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	115	THR	0	0.025	-0.004	15.525	0.030	0.030	0.000	0.000	0.000	0.000
109	B	116	THR	0	-0.076	-0.023	17.314	0.092	0.092	0.000	0.000	0.000	0.000
110	B	117	ASN	0	0.047	0.011	19.646	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.059	0.023	23.359	0.020	0.020	0.000	0.000	0.000	0.000
112	B	119	VAL	0	0.023	0.019	20.536	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	120	ASP	-1	-0.819	-0.890	23.023	-0.387	-0.387	0.000	0.000	0.000	0.000
114	B	121	ALA	0	0.038	0.014	25.572	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	122	MET	0	-0.041	-0.016	20.932	0.001	0.001	0.000	0.000	0.000	0.000
116	B	123	THR	0	-0.013	-0.026	20.385	-0.054	-0.054	0.000	0.000	0.000	0.000
117	B	124	TYR	0	-0.051	-0.052	21.596	-0.025	-0.025	0.000	0.000	0.000	0.000
118	B	125	VAL	0	-0.022	-0.007	21.338	0.002	0.002	0.000	0.000	0.000	0.000
119	B	126	MET	0	-0.005	0.009	15.941	-0.024	-0.024	0.000	0.000	0.000	0.000
120	B	127	TYR	0	-0.025	0.007	18.856	-0.028	-0.028	0.000	0.000	0.000	0.000
121	B	128	LYS	1	0.826	0.924	20.820	0.325	0.325	0.000	0.000	0.000	0.000
122	B	129	LYS	1	0.827	0.902	19.976	0.299	0.299	0.000	0.000	0.000	0.000
123	B	130	THR	0	-0.041	-0.045	15.345	0.003	0.003	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.001	0.010	17.892	0.006	0.006	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.055	-0.027	12.425	0.015	0.015	0.000	0.000	0.000	0.000
126	B	133	PRO	0	0.012	0.007	16.852	0.037	0.037	0.000	0.000	0.000	0.000
127	B	134	ARG	1	0.799	0.883	18.164	0.345	0.345	0.000	0.000	0.000	0.000
128	B	135	GLU	-1	-0.879	-0.938	17.024	-0.639	-0.639	0.000	0.000	0.000	0.000
129	B	136	ARG	1	0.838	0.908	12.274	1.014	1.014	0.000	0.000	0.000	0.000
130	B	137	VAL	0	-0.008	0.001	14.463	-0.120	-0.120	0.000	0.000	0.000	0.000
131	B	138	ILE	0	-0.015	0.007	14.557	0.087	0.087	0.000	0.000	0.000	0.000
132	B	139	GLY	0	0.042	0.027	17.384	-0.055	-0.055	0.000	0.000	0.000	0.000
133	B	140	PHE	0	-0.040	-0.023	17.614	0.024	0.024	0.000	0.000	0.000	0.000
134	B	141	SER	0	-0.002	-0.045	19.654	0.029	0.029	0.000	0.000	0.000	0.000
135	B	142	GLY	0	0.091	0.065	23.289	0.011	0.011	0.000	0.000	0.000	0.000
136	B	143	ILE	0	-0.042	-0.001	19.157	0.032	0.032	0.000	0.000	0.000	0.000
137	B	144	LEU	0	-0.026	-0.010	22.933	0.027	0.027	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.782	-0.886	24.577	-0.278	-0.278	0.000	0.000	0.000	0.000
139	B	146	SER	0	-0.004	-0.014	26.074	0.021	0.021	0.000	0.000	0.000	0.000
140	B	147	ALA	0	-0.007	0.000	25.243	0.023	0.023	0.000	0.000	0.000	0.000
141	B	148	ARG	1	0.816	0.894	26.621	0.316	0.316	0.000	0.000	0.000	0.000
142	B	149	MET	0	0.034	0.034	29.863	0.020	0.020	0.000	0.000	0.000	0.000
143	B	150	ALA	0	0.006	-0.009	29.712	0.017	0.017	0.000	0.000	0.000	0.000
144	B	151	TYR	0	-0.052	-0.016	30.098	0.013	0.013	0.000	0.000	0.000	0.000
145	B	152	TYR	0	0.020	0.021	31.966	0.015	0.015	0.000	0.000	0.000	0.000
146	B	153	ILE	0	0.017	0.005	34.669	0.012	0.012	0.000	0.000	0.000	0.000
147	B	154	SER	0	-0.080	-0.063	33.763	0.010	0.010	0.000	0.000	0.000	0.000
148	B	155	GLN	0	-0.066	-0.041	34.922	0.016	0.016	0.000	0.000	0.000	0.000
149	B	156	LYS	1	0.772	0.882	37.706	0.128	0.128	0.000	0.000	0.000	0.000
150	B	157	LEU	0	-0.005	-0.003	38.926	0.006	0.006	0.000	0.000	0.000	0.000
151	B	158	GLY	0	0.005	0.022	39.725	0.005	0.005	0.000	0.000	0.000	0.000
152	B	159	VAL	0	-0.024	-0.007	36.877	0.003	0.003	0.000	0.000	0.000	0.000
153	B	160	SER	0	0.010	-0.003	31.719	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	161	PHE	0	0.106	0.039	27.036	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	162	LYS	1	0.891	0.942	25.663	0.243	0.243	0.000	0.000	0.000	0.000
156	B	163	SER	0	-0.038	-0.011	29.651	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	164	VAL	0	-0.009	0.006	31.749	0.011	0.011	0.000	0.000	0.000	0.000
158	B	165	ASN	0	-0.045	-0.011	30.638	-0.033	-0.033	0.000	0.000	0.000	0.000
159	B	166	ALA	0	0.044	0.012	30.552	0.016	0.016	0.000	0.000	0.000	0.000
160	B	167	ILE	0	0.003	0.008	30.171	-0.024	-0.024	0.000	0.000	0.000	0.000
161	B	168	VAL	0	-0.031	-0.016	28.231	0.019	0.019	0.000	0.000	0.000	0.000
162	B	169	LEU	0	-0.001	0.004	29.715	-0.019	-0.019	0.000	0.000	0.000	0.000
163	B	170	GLY	0	0.042	0.025	30.553	0.015	0.015	0.000	0.000	0.000	0.000
164	B	171	MET	0	-0.019	-0.004	28.906	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	172	HIS	0	-0.013	-0.003	24.944	0.006	0.006	0.000	0.000	0.000	0.000
166	B	173	GLY	0	-0.022	-0.020	27.850	0.006	0.006	0.000	0.000	0.000	0.000
167	B	174	GLN	0	-0.009	-0.010	31.056	0.004	0.004	0.000	0.000	0.000	0.000
168	B	175	LYS	1	0.916	0.958	33.724	0.188	0.188	0.000	0.000	0.000	0.000
169	B	176	MET	0	-0.049	0.027	30.327	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	177	PHE	0	-0.028	-0.034	32.862	0.020	0.020	0.000	0.000	0.000	0.000
171	B	178	PRO	0	0.069	0.023	33.672	-0.012	-0.012	0.000	0.000	0.000	0.000
172	B	179	VAL	0	-0.007	-0.007	34.552	0.012	0.012	0.000	0.000	0.000	0.000
173	B	180	PRO	0	-0.012	-0.004	36.531	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	181	ARG	1	0.812	0.880	38.738	0.174	0.174	0.000	0.000	0.000	0.000
175	B	182	LEU	0	-0.079	-0.032	35.234	0.001	0.001	0.000	0.000	0.000	0.000
176	B	183	SER	0	-0.039	-0.017	34.739	-0.019	-0.019	0.000	0.000	0.000	0.000
177	B	184	SER	0	-0.038	-0.024	35.072	0.011	0.011	0.000	0.000	0.000	0.000
178	B	185	VAL	0	0.013	-0.002	35.249	-0.012	-0.012	0.000	0.000	0.000	0.000
179	B	186	GLY	0	-0.009	-0.004	35.766	0.009	0.009	0.000	0.000	0.000	0.000
180	B	187	GLY	0	-0.028	-0.002	36.847	0.005	0.005	0.000	0.000	0.000	0.000
181	B	188	VAL	0	-0.008	0.004	37.995	0.003	0.003	0.000	0.000	0.000	0.000
182	B	189	PRO	0	0.035	0.007	39.514	-0.009	-0.009	0.000	0.000	0.000	0.000
183	B	190	LEU	0	0.049	0.012	37.160	0.006	0.006	0.000	0.000	0.000	0.000
184	B	191	GLU	-1	-0.871	-0.962	40.307	-0.144	-0.144	0.000	0.000	0.000	0.000
185	B	192	HIS	0	-0.072	-0.038	43.477	0.007	0.007	0.000	0.000	0.000	0.000
186	B	193	LEU	0	-0.048	-0.016	40.659	0.005	0.005	0.000	0.000	0.000	0.000
187	B	194	MET	0	-0.028	0.012	39.564	0.000	0.000	0.000	0.000	0.000	0.000
188	B	195	SER	0	-0.018	-0.020	44.734	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	196	LYS	1	0.878	0.902	43.834	0.135	0.135	0.000	0.000	0.000	0.000
190	B	197	GLU	-1	-0.953	-0.974	45.454	-0.113	-0.113	0.000	0.000	0.000	0.000
191	B	198	GLU	-1	-0.690	-0.824	44.289	-0.116	-0.116	0.000	0.000	0.000	0.000
192	B	199	ILE	0	-0.010	-0.010	40.100	-0.007	-0.007	0.000	0.000	0.000	0.000
193	B	200	GLU	-1	-0.882	-0.935	40.618	-0.159	-0.159	0.000	0.000	0.000	0.000
194	B	201	GLU	-1	-0.833	-0.895	41.523	-0.123	-0.123	0.000	0.000	0.000	0.000
195	B	202	VAL	0	0.027	-0.002	37.413	-0.005	-0.005	0.000	0.000	0.000	0.000
196	B	203	VAL	0	0.000	0.014	36.905	-0.014	-0.014	0.000	0.000	0.000	0.000
197	B	204	SER	0	-0.007	0.001	36.952	-0.010	-0.010	0.000	0.000	0.000	0.000
198	B	205	GLU	-1	-0.789	-0.887	36.618	-0.145	-0.145	0.000	0.000	0.000	0.000
199	B	206	THR	0	-0.008	-0.031	31.909	-0.012	-0.012	0.000	0.000	0.000	0.000
200	B	207	VAL	0	-0.035	-0.025	32.628	-0.012	-0.012	0.000	0.000	0.000	0.000
201	B	208	ASN	0	-0.011	-0.002	33.507	-0.005	-0.005	0.000	0.000	0.000	0.000
202	B	209	ALA	0	-0.006	0.017	31.088	0.005	0.005	0.000	0.000	0.000	0.000
203	B	210	GLY	0	-0.019	-0.011	29.400	0.001	0.001	0.000	0.000	0.000	0.000
204	B	211	ALA	0	0.025	0.021	30.278	0.005	0.005	0.000	0.000	0.000	0.000
205	B	212	LYS	1	0.903	0.939	33.319	0.144	0.144	0.000	0.000	0.000	0.000
206	B	213	ILE	0	-0.016	-0.022	27.410	0.005	0.005	0.000	0.000	0.000	0.000
207	B	214	THR	0	-0.068	-0.052	29.948	0.002	0.002	0.000	0.000	0.000	0.000
208	B	215	GLU	-1	-0.972	-0.988	31.174	-0.103	-0.103	0.000	0.000	0.000	0.000
209	B	216	LEU	0	-0.011	-0.002	33.726	0.009	0.009	0.000	0.000	0.000	0.000
210	B	217	ARG	1	0.749	0.854	24.050	0.193	0.193	0.000	0.000	0.000	0.000
211	B	218	GLY	0	0.028	0.024	30.694	0.006	0.006	0.000	0.000	0.000	0.000
212	B	219	TYR	0	-0.024	-0.032	24.688	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	220	SER	0	0.071	0.045	25.898	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	221	SER	0	-0.005	0.001	24.113	-0.008	-0.008	0.000	0.000	0.000	0.000
215	B	222	ASN	0	0.020	0.009	20.008	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	223	TYR	0	0.060	0.017	19.554	-0.048	-0.048	0.000	0.000	0.000	0.000
217	B	224	GLY	0	0.035	0.030	20.203	-0.034	-0.034	0.000	0.000	0.000	0.000
218	B	225	PRO	0	0.020	-0.007	19.004	-0.036	-0.036	0.000	0.000	0.000	0.000
219	B	226	ALA	0	0.025	0.034	15.932	-0.072	-0.072	0.000	0.000	0.000	0.000
220	B	227	ALA	0	0.046	0.006	15.618	-0.102	-0.102	0.000	0.000	0.000	0.000
221	B	228	GLY	0	0.012	0.002	17.131	-0.042	-0.042	0.000	0.000	0.000	0.000
222	B	229	LEU	0	-0.013	-0.001	13.127	-0.076	-0.076	0.000	0.000	0.000	0.000
223	B	230	VAL	0	0.014	0.012	12.388	-0.203	-0.203	0.000	0.000	0.000	0.000
224	B	231	LEU	0	-0.023	-0.010	13.101	-0.087	-0.087	0.000	0.000	0.000	0.000
225	B	232	THR	0	0.012	0.005	13.057	0.027	0.027	0.000	0.000	0.000	0.000
226	B	233	VAL	0	0.013	0.010	7.761	-0.069	-0.069	0.000	0.000	0.000	0.000
227	B	234	GLU	-1	-0.783	-0.845	9.935	-0.798	-0.798	0.000	0.000	0.000	0.000
228	B	235	ALA	0	-0.052	-0.024	11.940	0.071	0.071	0.000	0.000	0.000	0.000
229	B	236	ILE	0	0.002	0.024	9.223	0.110	0.110	0.000	0.000	0.000	0.000
230	B	237	LYS	1	0.835	0.874	3.318	7.067	7.345	0.001	-0.111	-0.169	0.001
231	B	238	ARG	1	0.840	0.917	9.203	0.864	0.864	0.000	0.000	0.000	0.000
232	B	239	ASP	-1	-0.829	-0.906	12.255	-0.624	-0.624	0.000	0.000	0.000	0.000
233	B	240	SER	0	-0.061	-0.036	14.131	0.120	0.120	0.000	0.000	0.000	0.000
234	B	241	LYS	1	0.814	0.900	16.836	0.647	0.647	0.000	0.000	0.000	0.000
235	B	242	ARG	1	0.858	0.931	15.969	0.749	0.749	0.000	0.000	0.000	0.000
236	B	243	ILE	0	0.004	0.008	20.187	-0.023	-0.023	0.000	0.000	0.000	0.000
237	B	244	TYR	0	-0.012	-0.020	17.603	0.006	0.006	0.000	0.000	0.000	0.000
238	B	245	PRO	0	-0.006	0.010	22.452	-0.012	-0.012	0.000	0.000	0.000	0.000
239	B	246	TYR	0	-0.002	-0.034	16.639	-0.029	-0.029	0.000	0.000	0.000	0.000
240	B	247	SER	0	0.018	0.014	22.361	0.052	0.052	0.000	0.000	0.000	0.000
241	B	248	LEU	0	0.000	-0.009	19.914	-0.060	-0.060	0.000	0.000	0.000	0.000
242	B	249	TYR	0	-0.033	-0.045	22.960	0.042	0.042	0.000	0.000	0.000	0.000
243	B	250	LEU	0	0.001	0.010	24.922	-0.014	-0.014	0.000	0.000	0.000	0.000
244	B	251	GLN	0	-0.037	-0.042	26.943	-0.012	-0.012	0.000	0.000	0.000	0.000
245	B	252	GLY	0	0.026	0.010	29.558	0.013	0.013	0.000	0.000	0.000	0.000
246	B	253	GLU	-1	-0.760	-0.862	27.331	-0.343	-0.343	0.000	0.000	0.000	0.000
247	B	254	TYR	0	-0.063	-0.062	29.659	0.003	0.003	0.000	0.000	0.000	0.000
248	B	255	GLY	0	-0.002	0.017	33.811	0.013	0.013	0.000	0.000	0.000	0.000
249	B	256	TYR	0	-0.089	-0.073	32.899	0.008	0.008	0.000	0.000	0.000	0.000
250	B	257	ASN	0	-0.044	-0.035	31.164	-0.013	-0.013	0.000	0.000	0.000	0.000
251	B	258	ASP	-1	-0.721	-0.797	29.743	-0.278	-0.278	0.000	0.000	0.000	0.000
252	B	259	ILE	0	-0.020	0.002	29.476	0.014	0.014	0.000	0.000	0.000	0.000
253	B	260	VAL	0	-0.014	0.004	24.614	-0.022	-0.022	0.000	0.000	0.000	0.000
254	B	261	ALA	0	0.041	0.020	26.970	0.026	0.026	0.000	0.000	0.000	0.000
255	B	262	GLU	-1	-0.822	-0.891	26.045	-0.405	-0.405	0.000	0.000	0.000	0.000
256	B	263	VAL	0	0.031	0.002	25.496	0.035	0.035	0.000	0.000	0.000	0.000
257	B	264	PRO	0	-0.007	0.009	25.044	-0.040	-0.040	0.000	0.000	0.000	0.000
258	B	265	ALA	0	0.008	-0.001	21.989	0.020	0.020	0.000	0.000	0.000	0.000
259	B	266	VAL	0	-0.022	-0.004	20.067	-0.018	-0.018	0.000	0.000	0.000	0.000
260	B	267	ILE	0	-0.011	-0.001	14.237	-0.023	-0.023	0.000	0.000	0.000	0.000
261	B	268	GLY	0	0.004	-0.005	14.990	0.048	0.048	0.000	0.000	0.000	0.000
262	B	269	LYS	1	0.892	0.916	10.113	0.715	0.715	0.000	0.000	0.000	0.000
263	B	270	SER	0	-0.022	-0.006	10.608	-0.170	-0.170	0.000	0.000	0.000	0.000
264	B	271	GLY	0	0.028	0.012	12.943	0.009	0.009	0.000	0.000	0.000	0.000
265	B	272	ILE	0	-0.049	-0.032	14.675	0.044	0.044	0.000	0.000	0.000	0.000
266	B	273	GLU	-1	-0.850	-0.906	18.279	-0.533	-0.533	0.000	0.000	0.000	0.000
267	B	274	ARG	1	0.944	0.963	20.365	0.429	0.429	0.000	0.000	0.000	0.000
268	B	275	ILE	0	0.027	0.023	23.544	-0.025	-0.025	0.000	0.000	0.000	0.000
269	B	276	ILE	0	-0.066	-0.031	25.608	0.022	0.022	0.000	0.000	0.000	0.000
270	B	277	GLU	-1	-0.817	-0.900	28.302	-0.257	-0.257	0.000	0.000	0.000	0.000
271	B	278	LEU	0	-0.003	-0.002	31.197	0.013	0.013	0.000	0.000	0.000	0.000
272	B	279	PRO	0	0.022	0.014	33.829	0.006	0.006	0.000	0.000	0.000	0.000
273	B	280	LEU	0	-0.022	-0.009	34.932	0.008	0.008	0.000	0.000	0.000	0.000
274	B	281	THR	0	0.005	0.002	38.705	0.007	0.007	0.000	0.000	0.000	0.000
275	B	282	GLU	-1	-0.787	-0.892	41.529	-0.157	-0.157	0.000	0.000	0.000	0.000
276	B	283	ASP	-1	-0.837	-0.912	43.174	-0.141	-0.141	0.000	0.000	0.000	0.000
277	B	284	GLU	-1	-0.777	-0.851	38.239	-0.186	-0.186	0.000	0.000	0.000	0.000
278	B	285	LYS	1	0.848	0.903	38.313	0.152	0.152	0.000	0.000	0.000	0.000
279	B	286	ARG	1	0.858	0.926	39.049	0.143	0.143	0.000	0.000	0.000	0.000
280	B	287	LYS	1	0.948	0.970	38.012	0.174	0.174	0.000	0.000	0.000	0.000
281	B	288	PHE	0	0.001	0.003	30.895	-0.007	-0.007	0.000	0.000	0.000	0.000
282	B	289	ASP	-1	-0.814	-0.866	35.622	-0.191	-0.191	0.000	0.000	0.000	0.000
283	B	290	GLU	-1	-0.877	-0.943	37.773	-0.164	-0.164	0.000	0.000	0.000	0.000
284	B	291	ALA	0	-0.028	-0.016	33.211	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	292	VAL	0	0.011	0.019	32.720	-0.010	-0.010	0.000	0.000	0.000	0.000
286	B	293	GLN	0	-0.032	-0.032	34.340	-0.006	-0.006	0.000	0.000	0.000	0.000
287	B	294	ALA	0	-0.059	-0.020	34.626	0.005	0.005	0.000	0.000	0.000	0.000
288	B	295	VAL	0	0.020	-0.001	29.072	0.001	0.001	0.000	0.000	0.000	0.000
289	B	296	LYS	1	0.911	0.960	32.007	0.234	0.234	0.000	0.000	0.000	0.000
290	B	297	LYS	1	0.967	0.973	34.131	0.163	0.163	0.000	0.000	0.000	0.000
291	B	298	LEU	0	-0.007	0.013	29.469	0.005	0.005	0.000	0.000	0.000	0.000
292	B	299	VAL	0	0.021	-0.003	28.570	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	300	GLU	-1	-0.914	-0.948	30.977	-0.183	-0.183	0.000	0.000	0.000	0.000
294	B	301	THR	0	-0.052	-0.024	33.139	0.015	0.015	0.000	0.000	0.000	0.000
295	B	302	LEU	0	-0.038	-0.008	26.733	0.004	0.004	0.000	0.000	0.000	0.000
296	B	303	PRO	0	0.066	0.028	30.116	0.005	0.005	0.000	0.000	0.000	0.000
297	B	304	PRO	0	0.020	-0.002	30.220	-0.015	-0.015	0.000	0.000	0.000	0.000
298	B	305	GLN	0	-0.004	-0.004	28.747	-0.013	-0.013	0.000	0.000	0.000	0.000
299	B	306	LEU	0	-0.007	-0.005	24.916	-0.015	-0.015	0.000	0.000	0.000	0.000
300	B	307	ARG	1	0.787	0.896	25.356	0.170	0.170	0.000	0.000	0.000	0.000
301	B	308	GLU	-1	-0.836	-0.894	25.509	-0.285	-0.285	0.000	0.000	0.000	0.000

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