FMO DATABASE

FMODB ID: YVY52

Calculation Name: 2B2I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B2I

Chain ID: A

ChEMBL ID:

UniProt ID: O29285

Base Structure: X-ray

Registration Date: 2023-09-21

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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6325144.568924
FMO2-HF: Nuclear repulsion	6182361.488638
FMO2-HF: Total energy	-142783.080286
FMO2-MP2: Total energy	-143202.237509

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A: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.
-13.351	-6.767	1.951	-3.229	-5.308	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASP	-1	-0.853	-0.944	3.775	-4.820	-3.183	0.004	-0.594	-1.047	0.002
4	A	4	GLY	0	-0.006	0.006	5.200	0.140	0.279	-0.001	-0.006	-0.132	0.000
5	A	5	ASN	0	0.049	0.018	4.911	0.928	0.928	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.036	0.020	2.243	-0.297	0.548	1.013	-0.392	-1.467	-0.001
7	A	7	ALA	0	-0.015	-0.008	5.712	0.565	0.565	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.015	-0.012	8.668	0.255	0.255	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.037	0.036	8.311	0.189	0.189	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.004	0.018	6.977	0.200	0.200	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.025	-0.012	10.277	0.118	0.118	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.008	-0.022	13.158	0.092	0.092	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.016	-0.021	12.097	0.080	0.080	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.037	-0.011	14.625	0.049	0.049	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.042	-0.017	16.658	0.033	0.033	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.041	0.016	18.039	0.028	0.028	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.020	0.000	18.632	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.024	0.002	20.420	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.041	0.000	22.704	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	0.003	23.130	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.006	0.007	24.971	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.015	0.013	27.059	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.005	-0.012	28.207	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.024	0.017	30.329	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.018	-0.016	29.429	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.007	0.004	32.713	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.027	-0.040	33.694	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.023	0.006	36.139	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.014	-0.010	37.841	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.033	-0.022	37.704	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.013	0.021	40.549	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.899	0.916	43.138	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.962	0.955	44.382	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.747	0.876	44.563	0.028	0.028	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.007	-0.012	42.636	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.023	0.024	40.336	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.037	0.012	37.625	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.026	-0.022	37.011	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.039	-0.008	36.044	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.004	0.007	32.627	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.046	0.030	32.459	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.007	0.002	32.309	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.059	-0.010	29.363	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.045	0.009	27.164	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.004	0.004	27.668	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.009	-0.016	28.093	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.001	0.021	21.253	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.011	-0.008	23.908	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.002	-0.014	24.906	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.013	-0.025	22.087	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.008	-0.013	19.247	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.017	-0.002	20.848	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.020	0.009	22.949	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.002	0.018	16.641	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.023	0.022	16.419	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.027	-0.008	19.570	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.020	-0.042	22.545	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.011	0.001	22.687	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.065	0.024	13.100	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.026	-0.023	19.057	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.005	0.005	20.173	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.027	-0.013	20.064	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.011	-0.028	16.665	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.015	0.034	17.787	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.057	-0.056	19.763	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.787	-0.865	21.921	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.024	-0.003	24.331	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.010	-0.022	28.034	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.033	0.030	27.033	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.042	-0.022	27.914	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.004	-0.005	26.089	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.050	0.039	23.044	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.001	-0.012	23.570	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.011	0.004	23.112	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.006	0.014	18.304	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.038	0.011	14.400	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.010	0.005	18.524	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.046	-0.025	19.597	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.006	-0.006	13.670	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.025	0.003	15.301	0.056	0.056	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.003	-0.020	14.802	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.011	0.014	11.047	0.034	0.034	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.955	0.957	8.745	-0.461	-0.461	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.042	0.018	4.736	-0.073	0.065	0.001	-0.031	-0.109	0.000
85	A	85	GLU	-1	-0.877	-0.956	2.782	-9.289	-5.457	0.932	-2.179	-2.586	-0.021
86	A	86	ASP	-1	-0.871	-0.918	5.161	-0.420	-0.427	0.002	-0.027	0.033	0.000
87	A	87	LEU	0	-0.064	-0.037	7.658	-0.232	-0.232	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.021	-0.001	5.789	-0.171	-0.171	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.039	0.023	8.538	-0.160	-0.160	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.030	0.005	10.983	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.027	-0.005	11.586	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.005	-0.009	12.405	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.039	0.001	14.175	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.072	-0.005	16.111	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.019	-0.018	16.775	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.016	0.015	17.028	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.016	0.017	20.990	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.006	0.000	22.280	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.020	0.010	23.036	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.045	-0.031	24.815	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.013	-0.007	27.150	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.036	0.028	28.196	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.017	0.010	27.923	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.045	0.027	31.448	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.092	-0.057	32.720	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.021	-0.031	35.174	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.008	-0.009	37.363	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.044	-0.017	36.530	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.025	0.014	40.180	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.735	-0.848	41.132	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.823	0.906	43.101	0.036	0.036	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.051	0.034	40.459	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.887	0.954	41.912	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.057	0.021	36.105	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.016	0.003	37.015	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.015	-0.030	37.514	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.017	0.015	31.923	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.005	0.020	32.144	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.001	0.009	33.163	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.030	0.006	34.663	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.003	-0.010	30.581	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.007	-0.002	29.823	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.012	0.005	30.401	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.010	-0.009	28.562	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.000	-0.002	24.358	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.029	-0.021	27.562	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.001	-0.013	29.093	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.031	-0.005	30.424	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.012	0.002	22.282	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.048	0.026	24.210	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.001	-0.008	24.727	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.006	0.000	26.375	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.038	0.023	21.156	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	HIS	1	0.828	0.894	21.799	0.016	0.016	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.109	-0.047	23.228	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.008	-0.013	23.220	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.003	-0.019	18.137	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.015	0.014	18.283	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.052	-0.018	20.173	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.007	0.003	21.716	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.004	-0.043	25.119	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.008	-0.002	26.937	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.042	0.027	22.505	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.880	0.951	23.962	0.038	0.038	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.074	-0.015	26.538	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.015	0.000	26.313	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.029	-0.004	27.004	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.020	-0.013	22.347	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.751	-0.872	22.517	-0.115	-0.115	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.014	0.000	16.982	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.043	0.019	19.072	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.043	0.016	20.694	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.061	-0.056	23.384	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.042	-0.033	26.205	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.005	0.004	22.521	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.008	0.026	23.147	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.048	0.051	25.422	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.017	0.028	29.218	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.011	-0.029	27.906	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.029	-0.010	29.769	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.038	0.016	31.877	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.014	-0.023	34.482	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.014	0.022	34.036	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.030	-0.005	35.702	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.021	-0.014	37.320	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.017	-0.005	39.219	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.021	-0.003	37.619	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.009	0.020	40.833	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.080	-0.039	43.113	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.070	-0.031	43.508	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.031	0.000	42.513	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.016	0.020	45.572	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.782	0.858	47.250	0.026	0.026	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.845	0.912	45.276	0.038	0.038	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.018	-0.011	49.143	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.018	-0.019	52.131	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.048	-0.014	47.772	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.880	-0.952	51.802	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.993	-0.977	54.490	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.027	-0.025	53.332	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.052	-0.018	50.980	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.053	-0.040	47.181	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.813	-0.890	47.890	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.046	0.004	43.656	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.032	-0.014	40.834	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.013	-0.014	41.351	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.085	0.042	40.817	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.004	-0.012	39.647	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.005	0.020	35.801	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.026	0.002	35.761	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.054	-0.043	35.226	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.003	0.017	32.219	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.041	0.019	31.313	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.016	-0.022	30.451	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.028	-0.005	30.589	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.002	-0.010	26.609	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.002	0.012	25.823	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.022	-0.023	26.012	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.016	-0.015	21.732	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.059	0.018	21.880	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	201	TRP	0	-0.002	-0.022	21.079	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.039	-0.018	19.945	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.017	0.004	16.889	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.006	0.004	16.755	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.029	-0.011	18.525	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.021	0.001	17.385	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.042	0.026	13.631	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.011	-0.018	13.012	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.044	-0.001	13.577	0.021	0.021	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.061	-0.037	9.392	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	-0.002	8.216	-0.327	-0.327	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.020	-0.008	9.431	0.209	0.209	0.000	0.000	0.000	0.000
213	A	213	ASN	0	0.012	-0.002	11.503	0.075	0.075	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.827	-0.930	13.650	-0.212	-0.212	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.002	0.012	15.716	0.028	0.028	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.019	0.021	14.300	0.034	0.034	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.019	0.010	16.415	0.038	0.038	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.021	-0.009	18.981	0.039	0.039	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.018	0.008	18.885	0.023	0.023	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.016	0.007	18.965	0.024	0.024	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.000	0.010	21.602	0.022	0.022	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.008	0.007	23.852	0.018	0.018	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.013	-0.019	23.051	0.015	0.015	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.032	-0.023	24.478	0.020	0.020	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.017	27.614	0.013	0.013	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.015	-0.028	29.283	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.006	0.011	29.340	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.035	0.010	31.319	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.030	-0.004	33.723	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.017	0.020	34.330	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.024	0.011	35.474	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.018	-0.009	37.029	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.017	-0.010	39.157	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	TRP	0	-0.006	0.007	39.334	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.048	-0.003	40.413	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.009	0.001	43.103	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.022	-0.004	43.232	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.020	0.004	45.522	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.012	-0.026	45.282	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.062	-0.021	48.508	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.800	0.907	48.576	0.042	0.042	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.014	0.018	51.667	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.904	0.951	50.187	0.036	0.036	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.014	0.020	44.864	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.028	0.022	45.443	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.024	-0.009	40.869	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.065	0.030	40.053	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.040	0.036	39.707	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.012	0.007	37.900	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.017	0.004	35.124	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.011	-0.016	34.949	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.019	0.000	36.005	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.023	-0.019	32.699	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.003	-0.011	30.784	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.003	0.015	31.392	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.010	-0.001	32.038	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.005	0.015	26.412	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.000	0.012	27.199	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.015	-0.006	28.373	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.028	-0.010	25.840	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.000	-0.007	23.053	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.024	0.027	23.115	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.015	-0.006	24.238	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.056	-0.011	21.608	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.081	0.037	19.959	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.008	-0.017	20.612	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.001	0.017	23.759	0.013	0.013	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.706	-0.840	25.710	-0.104	-0.104	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.045	0.000	28.069	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.955	0.971	29.873	0.070	0.070	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.025	0.015	31.069	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.012	-0.003	28.708	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.011	-0.002	30.521	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.013	0.003	34.039	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.024	0.016	29.764	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.081	0.045	33.217	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.030	-0.023	34.090	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.010	-0.018	36.903	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.002	0.010	34.133	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.032	0.006	36.245	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.000	-0.002	38.397	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.003	-0.008	38.079	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	CYS	0	-0.029	0.002	36.571	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.040	-0.030	39.269	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.021	-0.018	42.294	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.019	0.000	40.743	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	MET	0	0.035	0.025	41.882	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.743	-0.872	43.451	-0.039	-0.039	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.053	-0.022	45.721	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.760	0.844	43.029	0.046	0.046	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.020	0.017	45.769	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.915	0.961	48.354	0.034	0.034	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.856	0.921	48.720	0.030	0.030	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.922	0.974	50.651	0.028	0.028	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.053	0.035	44.915	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.680	-0.789	45.970	-0.038	-0.038	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.782	-0.859	39.169	-0.051	-0.051	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.058	-0.084	41.727	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.002	0.026	38.048	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.792	-0.847	38.213	-0.052	-0.052	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.052	0.026	34.599	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	TRP	0	-0.068	-0.047	35.031	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.003	0.004	36.919	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.021	0.009	33.478	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	HIS	1	0.869	0.924	29.620	0.083	0.083	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.067	0.042	32.401	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	ILE	0	-0.040	-0.026	34.156	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.055	0.030	33.331	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.014	0.002	30.161	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.028	0.000	30.827	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	TRP	0	-0.028	-0.024	33.283	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.062	0.031	30.212	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.005	-0.035	28.776	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.001	0.001	29.804	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.008	-0.005	31.490	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.001	0.024	26.403	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.028	-0.002	29.166	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.065	-0.028	31.427	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.011	-0.032	31.230	0.004	0.004	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.002	0.039	26.952	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.032	-0.001	27.161	0.011	0.011	0.000	0.000	0.000	0.000
322	A	322	PRO	0	0.034	0.021	25.794	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.989	-0.991	24.791	-0.086	-0.086	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.085	-0.029	22.682	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.035	-0.033	18.364	-0.022	-0.022	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.031	0.037	21.638	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.063	-0.046	20.450	0.012	0.012	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.029	0.013	25.346	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.030	0.010	29.039	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.006	-0.009	31.607	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.082	-0.046	35.050	0.004	0.004	0.000	0.000	0.000	0.000
332	A	332	PHE	0	-0.050	-0.021	31.942	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.015	0.012	33.337	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.050	-0.032	30.354	0.008	0.008	0.000	0.000	0.000	0.000
335	A	335	PRO	0	0.005	-0.010	33.919	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.018	0.004	32.831	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.044	0.038	27.470	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.026	0.002	31.248	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.019	-0.010	33.872	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.002	0.002	29.777	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.003	-0.008	27.372	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.021	-0.003	31.394	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.020	0.023	33.394	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.022	0.023	29.356	0.002	0.002	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.025	0.012	31.455	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.038	-0.001	33.167	0.002	0.002	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.020	-0.032	32.890	0.004	0.004	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.018	-0.025	29.221	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.026	-0.025	32.570	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.018	-0.007	35.405	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.003	-0.015	32.917	0.003	0.003	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.039	0.026	33.005	0.002	0.002	0.000	0.000	0.000	0.000
353	A	353	PHE	0	-0.025	0.009	34.776	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	LEU	0	0.010	-0.007	38.342	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	VAL	0	0.025	0.016	35.397	0.002	0.002	0.000	0.000	0.000	0.000
356	A	356	THR	0	0.011	-0.008	35.835	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.016	0.003	37.700	0.002	0.002	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.034	-0.011	40.301	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.013	-0.005	34.967	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.010	-0.001	39.386	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.949	0.968	41.056	0.024	0.024	0.000	0.000	0.000	0.000
362	A	362	ALA	0	-0.005	0.020	41.379	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.030	0.002	38.618	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.891	-0.926	42.049	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.016	-0.017	44.987	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	ALA	0	-0.068	-0.016	43.213	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.029	-0.032	41.570	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.022	0.046	44.949	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.045	-0.049	40.682	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.780	0.857	43.339	0.025	0.025	0.000	0.000	0.000	0.000
371	A	371	VAL	0	-0.043	0.007	44.543	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	SER	0	-0.032	-0.046	47.021	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	SER	0	0.051	0.002	50.418	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	GLN	0	0.063	0.022	52.543	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.768	-0.846	47.083	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.763	-0.848	48.149	-0.028	-0.028	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.063	-0.031	49.252	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	VAL	0	-0.003	0.002	49.371	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.028	-0.013	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.017	0.015	41.954	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.793	-0.878	41.794	-0.038	-0.038	0.000	0.000	0.000	0.000
382	A	382	LEU	0	0.003	0.006	43.219	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	SER	0	-0.029	-0.036	45.923	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	GLN	0	-0.034	-0.027	41.260	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	HIS	0	-0.016	-0.003	36.911	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.947	-0.948	41.360	-0.021	-0.021	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.939	-0.976	39.002	-0.037	-0.037	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.029	-0.038	43.384	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	ALA	0	-0.021	0.004	41.771	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.048	-0.045	41.232	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	391	THR	0	0.025	0.027	44.979	0.002	0.002	0.000	0.000	0.000	0.000

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