FMO DATABASE

FMODB ID: K2R93

Calculation Name: 1BQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BQG

Chain ID: A

ChEMBL ID:

UniProt ID: P42206

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6900269.644492
FMO2-HF: Nuclear repulsion	6746274.86987
FMO2-HF: Total energy	-153994.774621
FMO2-MP2: Total energy	-154445.497122

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:12:GLY)

Summations of interaction energy for fragment #1(A:12:GLY)

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.
0.881	1.763	-0.01	-0.413	-0.46	0.001

Interaction energy analysis for fragmet #1(A:12:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / 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	14	PRO	0	0.022	0.022	3.849	1.641	2.523	-0.010	-0.413	-0.460	0.001
4	A	15	VAL	0	0.010	0.016	6.462	0.116	0.116	0.000	0.000	0.000	0.000
5	A	16	ILE	0	0.030	0.035	8.732	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.014	-0.023	11.604	0.096	0.096	0.000	0.000	0.000	0.000
7	A	18	ASP	-1	-0.931	-0.984	14.097	0.060	0.060	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.026	0.010	17.608	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.949	0.977	20.320	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	21	VAL	0	0.018	0.000	23.814	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	22	VAL	0	-0.005	-0.003	26.650	0.005	0.005	0.000	0.000	0.000	0.000
12	A	23	PRO	0	0.019	0.028	29.387	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.016	-0.001	31.958	0.000	0.000	0.000	0.000	0.000	0.000
14	A	25	ALA	0	0.000	-0.011	34.729	0.001	0.001	0.000	0.000	0.000	0.000
15	A	26	GLY	0	-0.003	0.003	38.121	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	27	HIS	0	-0.004	0.009	39.739	0.003	0.003	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.774	-0.893	42.633	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.031	0.017	44.872	0.001	0.001	0.000	0.000	0.000	0.000
19	A	30	MET	0	-0.011	0.023	47.832	0.000	0.000	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.053	-0.013	45.388	0.001	0.001	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.013	-0.001	49.527	0.001	0.001	0.000	0.000	0.000	0.000
22	A	33	ASN	0	0.041	0.004	47.118	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.090	0.044	49.706	0.001	0.001	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.097	-0.044	48.855	0.001	0.001	0.000	0.000	0.000	0.000
25	A	36	GLY	0	0.010	0.018	51.112	0.001	0.001	0.000	0.000	0.000	0.000
26	A	37	ALA	0	-0.030	-0.027	50.832	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	38	HIS	0	-0.044	-0.004	43.589	0.002	0.002	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.021	0.020	46.895	0.000	0.000	0.000	0.000	0.000	0.000
29	A	40	PRO	0	0.032	0.013	46.345	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	41	LEU	0	0.001	0.003	42.569	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.028	-0.005	36.612	0.001	0.001	0.000	0.000	0.000	0.000
32	A	43	THR	0	0.051	0.036	35.702	0.000	0.000	0.000	0.000	0.000	0.000
33	A	44	ARG	1	0.766	0.882	32.164	0.044	0.044	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.011	-0.003	29.423	0.006	0.006	0.000	0.000	0.000	0.000
35	A	46	ILE	0	-0.010	0.001	26.203	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	47	LEU	0	0.004	-0.002	20.580	0.011	0.011	0.000	0.000	0.000	0.000
37	A	48	ILE	0	-0.005	0.006	20.347	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.048	-0.025	16.356	0.028	0.028	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.063	0.031	14.967	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	51	ASP	-1	-0.691	-0.880	10.178	-0.512	-0.512	0.000	0.000	0.000	0.000
41	A	52	SER	0	-0.076	-0.047	7.190	0.041	0.041	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.095	-0.062	8.080	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	54	GLY	0	-0.080	-0.013	9.688	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	55	HIS	0	0.014	0.027	11.787	0.114	0.114	0.000	0.000	0.000	0.000
45	A	56	VAL	0	0.001	-0.012	14.338	0.053	0.053	0.000	0.000	0.000	0.000
46	A	57	GLY	0	0.018	0.001	17.326	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	58	VAL	0	-0.054	-0.043	18.524	0.037	0.037	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.053	0.025	21.981	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	60	GLU	-1	-0.784	-0.862	24.382	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	61	VAL	0	-0.008	-0.024	27.370	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	62	PRO	0	-0.004	-0.018	30.045	0.002	0.002	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.077	0.031	32.644	0.002	0.002	0.000	0.000	0.000	0.000
53	A	64	GLY	0	-0.002	-0.013	34.809	0.001	0.001	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.763	-0.880	33.561	0.011	0.011	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.013	0.014	33.379	0.004	0.004	0.000	0.000	0.000	0.000
56	A	67	ILE	0	0.002	-0.005	29.442	0.004	0.004	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.833	0.909	29.174	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.868	0.946	28.823	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	70	THR	0	0.034	0.020	27.085	0.007	0.007	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.061	-0.038	24.047	0.004	0.004	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.922	-0.951	24.201	0.037	0.037	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.834	-0.915	24.421	0.066	0.066	0.000	0.000	0.000	0.000
63	A	74	ALA	0	-0.023	-0.012	21.928	0.013	0.013	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.900	0.957	20.106	-0.071	-0.071	0.000	0.000	0.000	0.000
65	A	76	HIS	0	-0.048	-0.034	18.898	0.026	0.026	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.044	-0.009	18.157	0.034	0.034	0.000	0.000	0.000	0.000
67	A	78	LEU	0	0.028	0.003	15.223	0.020	0.020	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.007	0.007	13.725	0.017	0.017	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.052	-0.030	10.953	0.062	0.062	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.049	0.007	10.038	0.181	0.181	0.000	0.000	0.000	0.000
71	A	82	SER	0	0.026	0.005	5.173	-0.175	-0.175	0.000	0.000	0.000	0.000
72	A	83	ILE	0	0.061	0.013	7.744	0.021	0.021	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.003	0.008	7.915	0.008	0.008	0.000	0.000	0.000	0.000
74	A	85	ASN	0	-0.044	-0.029	8.874	0.063	0.063	0.000	0.000	0.000	0.000
75	A	86	TYR	0	0.052	0.016	10.705	0.078	0.078	0.000	0.000	0.000	0.000
76	A	87	GLN	0	0.044	0.031	13.625	0.052	0.052	0.000	0.000	0.000	0.000
77	A	88	SER	0	-0.002	-0.001	14.040	0.020	0.020	0.000	0.000	0.000	0.000
78	A	89	LEU	0	0.025	0.011	11.955	0.020	0.020	0.000	0.000	0.000	0.000
79	A	90	LEU	0	0.040	0.032	16.043	0.012	0.012	0.000	0.000	0.000	0.000
80	A	91	ASN	0	-0.008	-0.011	18.685	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.879	0.952	16.269	-0.191	-0.191	0.000	0.000	0.000	0.000
82	A	93	VAL	0	-0.006	-0.003	19.726	0.003	0.003	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.899	0.947	21.231	0.024	0.024	0.000	0.000	0.000	0.000
84	A	95	ASN	0	-0.064	-0.028	23.591	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	96	ALA	0	-0.006	0.003	23.877	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	97	PHE	0	-0.025	-0.015	24.221	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.000	0.017	27.790	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	111	ASP	-1	-0.904	-0.962	35.849	0.016	0.016	0.000	0.000	0.000	0.000
89	A	112	LEU	0	0.081	0.028	31.966	0.001	0.001	0.000	0.000	0.000	0.000
90	A	113	ARG	1	0.953	0.985	32.160	0.009	0.009	0.000	0.000	0.000	0.000
91	A	114	ILE	0	-0.003	-0.020	30.761	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	115	ALA	0	0.100	0.060	28.841	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	116	VAL	0	0.009	0.012	27.557	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	117	HIS	1	0.821	0.911	27.476	0.019	0.019	0.000	0.000	0.000	0.000
95	A	118	ALA	0	0.044	0.024	26.084	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	119	VAL	0	0.023	0.003	22.726	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	120	THR	0	0.005	0.010	22.758	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	121	ALA	0	0.000	0.005	23.521	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	122	VAL	0	0.005	-0.001	18.384	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	123	GLU	-1	-0.760	-0.896	19.050	-0.111	-0.111	0.000	0.000	0.000	0.000
101	A	124	SER	0	-0.040	-0.089	19.387	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	125	ALA	0	0.010	0.007	19.232	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	126	LEU	0	0.004	-0.018	13.549	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	127	LEU	0	0.000	0.003	14.975	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	128	ASP	-1	-0.803	-0.852	16.672	-0.271	-0.271	0.000	0.000	0.000	0.000
106	A	129	LEU	0	0.002	0.000	12.724	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	130	LEU	0	-0.020	-0.010	10.623	-0.137	-0.137	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.049	0.011	12.990	-0.090	-0.090	0.000	0.000	0.000	0.000
109	A	132	GLN	0	-0.050	-0.032	14.561	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	133	HIS	0	-0.039	-0.015	6.362	0.157	0.157	0.000	0.000	0.000	0.000
111	A	134	LEU	0	-0.072	-0.038	10.139	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	135	GLN	0	-0.047	-0.023	12.616	0.087	0.087	0.000	0.000	0.000	0.000
113	A	136	VAL	0	-0.028	-0.021	15.682	0.053	0.053	0.000	0.000	0.000	0.000
114	A	137	PRO	0	0.062	0.044	18.105	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	138	VAL	0	-0.005	-0.017	19.492	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	139	ALA	0	0.010	0.008	20.964	0.001	0.001	0.000	0.000	0.000	0.000
117	A	140	ALA	0	-0.057	-0.029	19.572	0.014	0.014	0.000	0.000	0.000	0.000
118	A	141	LEU	0	-0.037	-0.006	15.403	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	142	LEU	0	-0.026	-0.001	19.247	0.019	0.019	0.000	0.000	0.000	0.000
120	A	143	GLY	0	-0.026	-0.017	22.508	0.001	0.001	0.000	0.000	0.000	0.000
121	A	144	GLU	-1	-0.961	-0.983	23.318	-0.108	-0.108	0.000	0.000	0.000	0.000
122	A	145	GLY	0	-0.005	0.011	23.144	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	146	GLN	0	-0.058	-0.044	23.934	0.021	0.021	0.000	0.000	0.000	0.000
124	A	147	GLN	0	-0.021	-0.005	26.275	0.009	0.009	0.000	0.000	0.000	0.000
125	A	148	ARG	1	0.789	0.894	29.660	0.098	0.098	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.843	-0.922	29.974	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.029	0.000	31.832	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	151	VAL	0	-0.027	-0.017	31.911	0.002	0.002	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.884	-0.933	35.006	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	153	MET	0	-0.093	-0.059	34.183	0.001	0.001	0.000	0.000	0.000	0.000
131	A	154	LEU	0	-0.010	0.015	39.506	0.002	0.002	0.000	0.000	0.000	0.000
132	A	155	GLY	0	0.000	-0.011	42.331	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	156	TYR	0	-0.046	-0.035	41.878	0.003	0.003	0.000	0.000	0.000	0.000
134	A	157	LEU	0	0.046	0.010	45.071	0.001	0.001	0.000	0.000	0.000	0.000
135	A	158	PHE	0	0.000	0.001	44.852	0.000	0.000	0.000	0.000	0.000	0.000
136	A	159	TYR	0	0.077	0.052	50.200	0.000	0.000	0.000	0.000	0.000	0.000
137	A	160	VAL	0	-0.029	-0.016	51.041	0.000	0.000	0.000	0.000	0.000	0.000
138	A	161	GLY	0	0.102	0.051	53.557	0.001	0.001	0.000	0.000	0.000	0.000
139	A	162	ASP	-1	-0.824	-0.899	55.660	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	163	ARG	1	0.950	0.983	53.098	0.021	0.021	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.037	-0.021	55.726	0.001	0.001	0.000	0.000	0.000	0.000
142	A	165	LYS	1	0.786	0.891	59.022	0.015	0.015	0.000	0.000	0.000	0.000
143	A	166	THR	0	-0.055	-0.010	55.116	0.001	0.001	0.000	0.000	0.000	0.000
144	A	167	ASP	-1	-0.886	-0.956	57.360	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	168	LEU	0	-0.044	-0.044	51.308	0.000	0.000	0.000	0.000	0.000	0.000
146	A	169	GLY	0	-0.030	0.010	51.933	0.000	0.000	0.000	0.000	0.000	0.000
147	A	170	TYR	0	-0.043	-0.044	49.255	0.000	0.000	0.000	0.000	0.000	0.000
148	A	171	ARG	1	0.796	0.878	43.941	0.033	0.033	0.000	0.000	0.000	0.000
149	A	172	SER	0	-0.023	-0.025	49.773	0.000	0.000	0.000	0.000	0.000	0.000
150	A	173	GLU	-1	-0.848	-0.905	46.886	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	174	HIS	0	-0.014	-0.012	51.341	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.940	-0.959	50.681	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	176	ALA	0	0.017	0.013	50.029	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	177	ASP	-1	-0.866	-0.905	47.041	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	178	ASN	0	-0.041	-0.044	47.281	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	179	GLU	-1	-0.796	-0.920	50.590	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	180	TRP	0	-0.002	0.012	45.283	0.002	0.002	0.000	0.000	0.000	0.000
158	A	181	PHE	0	-0.007	-0.025	43.290	0.002	0.002	0.000	0.000	0.000	0.000
159	A	182	ARG	1	0.829	0.893	48.877	0.033	0.033	0.000	0.000	0.000	0.000
160	A	183	LEU	0	0.049	0.012	52.544	0.002	0.002	0.000	0.000	0.000	0.000
161	A	184	ARG	1	0.786	0.923	43.676	0.040	0.040	0.000	0.000	0.000	0.000
162	A	185	ASN	0	-0.036	-0.042	49.460	0.001	0.001	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.802	0.888	51.916	0.027	0.027	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.872	-0.949	55.254	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.026	-0.009	55.048	0.000	0.000	0.000	0.000	0.000	0.000
166	A	189	LEU	0	0.025	-0.006	56.606	0.000	0.000	0.000	0.000	0.000	0.000
167	A	190	THR	0	0.049	0.014	59.219	0.000	0.000	0.000	0.000	0.000	0.000
168	A	191	PRO	0	0.098	0.030	58.939	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	192	GLU	-1	-0.873	-0.922	58.722	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	193	SER	0	-0.036	0.015	57.938	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	194	VAL	0	0.022	0.003	53.799	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	195	VAL	0	-0.009	-0.004	54.657	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	196	ALA	0	0.019	0.016	55.521	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	LEU	0	-0.065	-0.044	50.739	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	198	ALA	0	0.005	-0.001	51.043	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	199	GLU	-1	-0.874	-0.950	51.140	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	200	ALA	0	0.030	0.020	51.384	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	201	ALA	0	0.001	-0.005	46.853	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	202	TYR	0	-0.042	-0.007	47.005	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.862	-0.935	48.192	-0.041	-0.041	0.000	0.000	0.000	0.000
181	A	204	ARG	1	0.817	0.931	42.623	0.048	0.048	0.000	0.000	0.000	0.000
182	A	205	TYR	0	-0.139	-0.099	41.718	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	206	GLY	0	-0.010	-0.006	43.621	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	207	PHE	0	-0.023	-0.025	41.367	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	208	LYS	1	0.987	0.992	45.239	0.054	0.054	0.000	0.000	0.000	0.000
186	A	209	ASP	-1	-0.819	-0.885	44.106	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	210	PHE	0	0.030	-0.001	46.084	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.855	0.948	43.009	0.041	0.041	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.020	-0.004	47.791	0.000	0.000	0.000	0.000	0.000	0.000
190	A	213	LYS	1	0.825	0.918	45.476	0.027	0.027	0.000	0.000	0.000	0.000
191	A	214	GLY	0	-0.018	-0.008	49.444	0.001	0.001	0.000	0.000	0.000	0.000
192	A	215	GLY	0	-0.021	-0.015	51.778	0.000	0.000	0.000	0.000	0.000	0.000
193	A	216	VAL	0	-0.134	-0.074	53.102	0.001	0.001	0.000	0.000	0.000	0.000
194	A	217	LEU	0	-0.053	-0.021	55.682	0.001	0.001	0.000	0.000	0.000	0.000
195	A	218	ARG	1	0.866	0.937	58.791	0.013	0.013	0.000	0.000	0.000	0.000
196	A	219	GLY	0	0.065	0.036	58.942	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	220	GLU	-1	-0.824	-0.936	59.914	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	221	ASP	-1	-0.875	-0.949	61.018	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	222	GLU	-1	-0.778	-0.878	55.882	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	223	ILE	0	0.001	-0.004	57.394	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	224	ALA	0	0.001	0.021	59.220	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	225	ALA	0	-0.004	-0.004	56.946	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	226	VAL	0	0.004	-0.001	53.814	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	227	THR	0	0.010	-0.018	56.201	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	228	ALA	0	0.018	0.026	59.264	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	229	LEU	0	-0.044	-0.030	52.914	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	230	SER	0	-0.034	-0.013	55.836	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	231	GLU	-1	-0.937	-0.975	56.906	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	232	ARG	1	0.796	0.912	56.357	0.032	0.032	0.000	0.000	0.000	0.000
210	A	233	PHE	0	-0.093	-0.060	53.212	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	234	PRO	0	0.088	0.042	54.348	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	235	ASP	-1	-0.966	-0.966	52.107	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	236	ALA	0	-0.100	-0.045	50.038	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	237	ARG	1	0.851	0.912	44.309	0.051	0.051	0.000	0.000	0.000	0.000
215	A	238	ILE	0	0.037	0.030	48.933	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	239	THR	0	-0.027	-0.008	47.230	0.000	0.000	0.000	0.000	0.000	0.000
217	A	240	LEU	0	0.061	0.026	49.972	0.000	0.000	0.000	0.000	0.000	0.000
218	A	241	ASP	-1	-0.837	-0.925	46.223	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	242	PRO	0	-0.018	-0.002	49.263	0.001	0.001	0.000	0.000	0.000	0.000
220	A	243	ASN	0	0.005	0.010	46.456	0.001	0.001	0.000	0.000	0.000	0.000
221	A	244	GLY	0	-0.012	-0.019	49.063	0.001	0.001	0.000	0.000	0.000	0.000
222	A	245	ALA	0	-0.079	-0.033	50.937	0.001	0.001	0.000	0.000	0.000	0.000
223	A	246	TRP	0	0.041	0.038	54.157	0.001	0.001	0.000	0.000	0.000	0.000
224	A	247	SER	0	0.033	0.012	55.926	0.000	0.000	0.000	0.000	0.000	0.000
225	A	248	LEU	0	0.011	-0.005	56.147	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	249	LYS	1	0.805	0.876	58.271	0.010	0.010	0.000	0.000	0.000	0.000
227	A	250	GLU	-1	-0.884	-0.956	60.239	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	251	ALA	0	0.018	0.018	56.158	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	252	VAL	0	-0.024	-0.023	58.140	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	253	ALA	0	-0.062	-0.020	59.817	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	254	LEU	0	0.000	0.006	59.506	0.000	0.000	0.000	0.000	0.000	0.000
232	A	255	CYS	0	-0.067	-0.043	56.661	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	256	ARG	1	0.851	0.938	58.716	0.016	0.016	0.000	0.000	0.000	0.000
234	A	257	ASP	-1	-0.922	-0.970	61.062	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	258	GLN	0	0.001	0.002	57.925	0.000	0.000	0.000	0.000	0.000	0.000
236	A	259	HIS	0	-0.013	-0.008	56.525	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	260	HIS	0	-0.023	0.007	56.276	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	261	VAL	0	-0.032	-0.003	56.467	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	262	LEU	0	-0.045	-0.023	52.947	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	263	ALA	0	-0.010	0.010	48.877	0.000	0.000	0.000	0.000	0.000	0.000
241	A	264	TYR	0	-0.025	-0.048	43.538	0.000	0.000	0.000	0.000	0.000	0.000
242	A	265	ALA	0	0.016	0.014	50.037	0.000	0.000	0.000	0.000	0.000	0.000
243	A	266	GLU	-1	-0.850	-0.949	43.740	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	267	ASP	-1	-0.702	-0.833	45.696	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	268	PRO	0	0.067	0.026	48.785	0.001	0.001	0.000	0.000	0.000	0.000
246	A	269	CYS	0	-0.040	-0.003	51.777	0.001	0.001	0.000	0.000	0.000	0.000
247	A	270	GLY	0	0.069	0.017	50.792	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	271	ALA	0	-0.081	-0.041	50.515	0.000	0.000	0.000	0.000	0.000	0.000
249	A	272	GLU	-1	-0.708	-0.833	52.401	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	273	ASN	0	-0.052	-0.036	56.140	0.001	0.001	0.000	0.000	0.000	0.000
251	A	274	GLY	0	0.006	0.006	56.210	0.000	0.000	0.000	0.000	0.000	0.000
252	A	275	TYR	0	0.010	0.027	54.249	0.001	0.001	0.000	0.000	0.000	0.000
253	A	276	SER	0	-0.049	-0.050	48.631	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	277	GLY	0	0.028	-0.002	48.774	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	278	ARG	1	0.871	0.925	43.913	0.013	0.013	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.850	-0.908	48.317	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	280	VAL	0	0.054	0.035	51.667	0.000	0.000	0.000	0.000	0.000	0.000
258	A	281	MET	0	0.022	0.010	47.854	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	282	ALA	0	-0.002	0.014	50.755	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.950	-0.978	51.925	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	284	PHE	0	0.025	0.000	52.644	0.000	0.000	0.000	0.000	0.000	0.000
262	A	285	ARG	1	0.797	0.891	48.866	0.026	0.026	0.000	0.000	0.000	0.000
263	A	286	ARG	1	0.928	0.954	53.391	0.017	0.017	0.000	0.000	0.000	0.000
264	A	287	SER	0	-0.061	-0.020	55.888	0.000	0.000	0.000	0.000	0.000	0.000
265	A	288	THR	0	0.018	-0.008	55.924	0.000	0.000	0.000	0.000	0.000	0.000
266	A	289	GLY	0	0.004	0.008	55.822	0.000	0.000	0.000	0.000	0.000	0.000
267	A	290	LEU	0	0.001	0.017	53.201	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.888	0.951	47.949	0.033	0.033	0.000	0.000	0.000	0.000
269	A	292	THR	0	0.021	-0.001	47.894	0.001	0.001	0.000	0.000	0.000	0.000
270	A	293	ALA	0	0.023	0.013	44.133	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	294	THR	0	-0.062	-0.084	42.506	0.003	0.003	0.000	0.000	0.000	0.000
272	A	295	ASN	0	-0.036	-0.035	39.914	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	296	MET	0	-0.065	-0.006	41.194	0.001	0.001	0.000	0.000	0.000	0.000
274	A	297	ILE	0	-0.025	-0.001	43.506	0.002	0.002	0.000	0.000	0.000	0.000
275	A	298	ALA	0	0.024	-0.015	40.283	0.002	0.002	0.000	0.000	0.000	0.000
276	A	299	THR	0	0.011	0.004	37.867	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	300	ASP	-1	-0.911	-0.911	35.543	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	301	TRP	0	0.051	-0.023	30.543	0.001	0.001	0.000	0.000	0.000	0.000
279	A	302	ARG	1	0.963	0.974	35.471	0.002	0.002	0.000	0.000	0.000	0.000
280	A	303	GLN	0	-0.029	0.012	38.372	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	304	MET	0	0.048	0.031	36.707	0.001	0.001	0.000	0.000	0.000	0.000
282	A	305	GLY	0	0.007	0.010	39.228	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	306	HIS	0	-0.019	-0.022	40.577	0.000	0.000	0.000	0.000	0.000	0.000
284	A	307	ALA	0	0.028	0.012	42.593	0.000	0.000	0.000	0.000	0.000	0.000
285	A	308	ILE	0	-0.009	0.012	40.158	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	309	GLN	0	-0.037	-0.023	43.539	0.001	0.001	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.036	-0.014	46.160	0.000	0.000	0.000	0.000	0.000	0.000
288	A	311	GLN	0	-0.046	-0.014	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	312	SER	0	-0.003	-0.027	46.405	0.000	0.000	0.000	0.000	0.000	0.000
290	A	313	VAL	0	-0.044	-0.023	43.344	0.000	0.000	0.000	0.000	0.000	0.000
291	A	314	ASP	-1	-0.783	-0.856	45.361	-0.030	-0.030	0.000	0.000	0.000	0.000
292	A	315	ILE	0	0.013	0.009	41.554	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	316	PRO	0	-0.024	0.001	38.795	0.002	0.002	0.000	0.000	0.000	0.000
294	A	317	LEU	0	-0.052	-0.011	38.343	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	318	ALA	0	0.026	0.003	33.687	0.003	0.003	0.000	0.000	0.000	0.000
296	A	319	ASP	-1	-0.771	-0.853	32.999	-0.058	-0.058	0.000	0.000	0.000	0.000
297	A	320	PRO	0	0.076	0.028	28.721	0.004	0.004	0.000	0.000	0.000	0.000
298	A	321	HIS	1	0.734	0.858	28.902	0.064	0.064	0.000	0.000	0.000	0.000
299	A	322	PHE	0	-0.082	-0.061	30.679	0.008	0.008	0.000	0.000	0.000	0.000
300	A	323	TRP	0	0.006	0.053	30.735	0.005	0.005	0.000	0.000	0.000	0.000
301	A	324	THR	0	-0.057	-0.042	24.854	0.002	0.002	0.000	0.000	0.000	0.000
302	A	325	MET	0	0.022	0.040	21.863	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	326	GLN	0	-0.016	-0.013	20.620	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	327	GLY	0	-0.120	-0.051	24.840	0.005	0.005	0.000	0.000	0.000	0.000
305	A	328	SER	0	0.031	-0.008	27.985	0.002	0.002	0.000	0.000	0.000	0.000
306	A	329	VAL	0	0.071	0.033	26.337	0.002	0.002	0.000	0.000	0.000	0.000
307	A	330	ARG	1	0.964	0.994	26.830	0.052	0.052	0.000	0.000	0.000	0.000
308	A	331	VAL	0	-0.019	0.009	29.831	0.004	0.004	0.000	0.000	0.000	0.000
309	A	332	ALA	0	0.021	0.005	31.692	0.002	0.002	0.000	0.000	0.000	0.000
310	A	333	GLN	0	0.015	-0.014	27.096	0.005	0.005	0.000	0.000	0.000	0.000
311	A	334	MET	0	0.050	0.028	32.466	0.004	0.004	0.000	0.000	0.000	0.000
312	A	335	CYS	0	-0.127	-0.049	35.002	0.005	0.005	0.000	0.000	0.000	0.000
313	A	336	ASN	0	0.000	0.002	34.358	0.004	0.004	0.000	0.000	0.000	0.000
314	A	337	GLU	-1	-0.899	-0.951	33.194	-0.061	-0.061	0.000	0.000	0.000	0.000
315	A	338	TRP	0	-0.101	-0.067	37.413	0.005	0.005	0.000	0.000	0.000	0.000
316	A	339	GLY	0	-0.019	0.005	40.431	0.003	0.003	0.000	0.000	0.000	0.000
317	A	340	LEU	0	-0.067	-0.010	40.469	0.002	0.002	0.000	0.000	0.000	0.000
318	A	341	THR	0	-0.063	-0.050	40.085	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	342	TRP	0	0.072	0.033	32.171	0.001	0.001	0.000	0.000	0.000	0.000
320	A	343	GLY	0	0.056	0.024	37.480	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	344	SER	0	0.002	0.011	33.839	0.002	0.002	0.000	0.000	0.000	0.000
322	A	345	HIS	1	0.999	1.002	36.131	0.037	0.037	0.000	0.000	0.000	0.000
323	A	346	SER	0	-0.032	0.001	36.180	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	347	ASN	0	-0.062	-0.051	36.709	0.007	0.007	0.000	0.000	0.000	0.000
325	A	348	ASN	0	0.017	-0.013	37.533	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	349	HIS	0	-0.113	-0.050	33.737	0.003	0.003	0.000	0.000	0.000	0.000
327	A	350	PHE	0	-0.008	-0.027	32.589	0.000	0.000	0.000	0.000	0.000	0.000
328	A	351	ASP	-1	-0.661	-0.818	31.231	-0.086	-0.086	0.000	0.000	0.000	0.000
329	A	352	ILE	0	0.062	0.040	26.039	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	353	SER	0	0.034	-0.047	28.087	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	354	LEU	0	0.042	0.032	30.120	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	355	ALA	0	0.065	0.038	26.751	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	356	MET	0	-0.079	0.024	25.371	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	357	PHE	0	-0.032	-0.031	27.115	0.000	0.000	0.000	0.000	0.000	0.000
335	A	358	THR	0	-0.026	-0.013	28.906	0.001	0.001	0.000	0.000	0.000	0.000
336	A	359	HIS	0	0.023	-0.020	24.001	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	360	VAL	0	0.005	0.013	26.531	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	361	ALA	0	-0.011	-0.008	27.976	0.002	0.002	0.000	0.000	0.000	0.000
339	A	362	ALA	0	0.008	0.002	27.705	0.003	0.003	0.000	0.000	0.000	0.000
340	A	363	ALA	0	0.001	0.007	25.652	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	364	ALA	0	-0.038	-0.001	27.716	0.005	0.005	0.000	0.000	0.000	0.000
342	A	365	PRO	0	0.041	0.016	30.248	0.000	0.000	0.000	0.000	0.000	0.000
343	A	366	GLY	0	0.020	0.014	32.559	0.006	0.006	0.000	0.000	0.000	0.000
344	A	367	ASN	0	-0.032	-0.003	36.197	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	368	ILE	0	-0.012	-0.004	34.373	0.003	0.003	0.000	0.000	0.000	0.000
346	A	369	THR	0	-0.019	-0.009	38.154	0.002	0.002	0.000	0.000	0.000	0.000
347	A	370	ALA	0	0.038	0.031	38.817	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	371	ILE	0	-0.042	-0.029	34.271	0.004	0.004	0.000	0.000	0.000	0.000
349	A	372	ASP	-1	-0.780	-0.897	38.328	-0.043	-0.043	0.000	0.000	0.000	0.000
350	A	373	THR	0	-0.002	-0.021	36.548	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	374	HIS	1	0.857	0.928	38.394	0.042	0.042	0.000	0.000	0.000	0.000
352	A	375	TRP	0	0.059	0.021	35.654	0.002	0.002	0.000	0.000	0.000	0.000
353	A	376	ILE	0	0.051	0.044	39.308	0.000	0.000	0.000	0.000	0.000	0.000
354	A	377	TRP	0	-0.019	0.014	42.408	0.002	0.002	0.000	0.000	0.000	0.000
355	A	378	GLN	0	-0.053	-0.031	38.871	0.002	0.002	0.000	0.000	0.000	0.000
356	A	379	ASP	-1	-0.817	-0.873	39.369	-0.057	-0.057	0.000	0.000	0.000	0.000
357	A	380	GLY	0	0.062	0.042	39.297	0.003	0.003	0.000	0.000	0.000	0.000
358	A	381	GLN	0	-0.079	-0.034	38.289	0.003	0.003	0.000	0.000	0.000	0.000
359	A	382	ARG	1	0.831	0.871	32.662	0.066	0.066	0.000	0.000	0.000	0.000
360	A	383	LEU	0	-0.051	-0.054	30.205	0.004	0.004	0.000	0.000	0.000	0.000
361	A	384	THR	0	-0.031	-0.037	27.555	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	385	LYS	1	0.872	0.932	25.757	0.119	0.119	0.000	0.000	0.000	0.000
363	A	386	GLU	-1	-0.949	-0.970	29.694	-0.087	-0.087	0.000	0.000	0.000	0.000
364	A	387	PRO	0	-0.009	0.014	30.521	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	388	LEU	0	0.000	0.016	29.137	0.000	0.000	0.000	0.000	0.000	0.000
366	A	389	GLN	0	-0.005	-0.024	32.852	0.012	0.012	0.000	0.000	0.000	0.000
367	A	390	ILE	0	-0.031	-0.002	36.309	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	391	LYS	1	0.975	0.970	38.770	0.077	0.077	0.000	0.000	0.000	0.000
369	A	392	GLY	0	-0.032	0.010	40.739	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	393	GLY	0	0.017	0.008	41.991	0.001	0.001	0.000	0.000	0.000	0.000
371	A	394	LEU	0	-0.014	-0.002	37.530	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	395	VAL	0	-0.022	-0.021	32.540	0.001	0.001	0.000	0.000	0.000	0.000
373	A	396	GLU	-1	-0.949	-0.968	31.249	-0.131	-0.131	0.000	0.000	0.000	0.000
374	A	397	VAL	0	0.015	-0.020	27.212	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	398	PRO	0	0.025	0.028	25.946	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	399	LYS	1	0.826	0.927	24.690	0.133	0.133	0.000	0.000	0.000	0.000
377	A	400	LYS	1	0.938	0.960	21.754	0.201	0.201	0.000	0.000	0.000	0.000
378	A	401	PRO	0	0.010	0.008	17.287	0.013	0.013	0.000	0.000	0.000	0.000
379	A	402	GLY	0	0.009	0.009	18.244	0.019	0.019	0.000	0.000	0.000	0.000
380	A	403	LEU	0	0.012	-0.008	19.081	0.021	0.021	0.000	0.000	0.000	0.000
381	A	404	GLY	0	-0.021	0.016	21.926	0.018	0.018	0.000	0.000	0.000	0.000
382	A	405	VAL	0	-0.004	-0.002	23.262	0.018	0.018	0.000	0.000	0.000	0.000
383	A	406	GLU	-1	-0.899	-0.947	22.988	-0.180	-0.180	0.000	0.000	0.000	0.000
384	A	407	LEU	0	0.017	0.002	24.221	0.012	0.012	0.000	0.000	0.000	0.000
385	A	408	ASP	-1	-0.789	-0.904	26.491	-0.072	-0.072	0.000	0.000	0.000	0.000
386	A	409	TRP	0	0.062	0.015	22.372	0.005	0.005	0.000	0.000	0.000	0.000
387	A	410	ASP	-1	-0.771	-0.841	29.288	-0.035	-0.035	0.000	0.000	0.000	0.000
388	A	411	ALA	0	0.039	0.034	32.417	0.005	0.005	0.000	0.000	0.000	0.000
389	A	412	LEU	0	-0.058	-0.017	27.560	0.004	0.004	0.000	0.000	0.000	0.000
390	A	413	MET	0	-0.044	-0.038	29.296	0.007	0.007	0.000	0.000	0.000	0.000
391	A	414	LYS	1	0.765	0.867	32.832	0.043	0.043	0.000	0.000	0.000	0.000
392	A	415	ALA	0	0.040	0.001	34.223	0.003	0.003	0.000	0.000	0.000	0.000
393	A	416	HIS	0	-0.049	-0.029	33.040	0.006	0.006	0.000	0.000	0.000	0.000
394	A	417	GLU	-1	-0.890	-0.951	35.155	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	418	VAL	0	0.020	0.000	38.138	0.003	0.003	0.000	0.000	0.000	0.000
396	A	419	TYR	0	-0.039	-0.070	36.197	0.001	0.001	0.000	0.000	0.000	0.000
397	A	420	LYS	1	0.917	0.958	36.014	0.004	0.004	0.000	0.000	0.000	0.000
398	A	421	SER	0	-0.130	-0.026	40.013	0.002	0.002	0.000	0.000	0.000	0.000
399	A	422	MET	0	-0.050	0.028	39.906	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLY)