FMO DATABASE

FMODB ID: NN3VQ

Calculation Name: 3BG2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BG2

Chain ID: A

ChEMBL ID:

UniProt ID: A3XHN1

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	410
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7395757.114095
FMO2-HF: Nuclear repulsion	7234077.209857
FMO2-HF: Total energy	-161679.904238
FMO2-MP2: Total energy	-162157.678056

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:2:MET)

Summations of interaction energy for fragment #1(A:2: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.
-31.173	-22.039	32.169	-14.258	-27.044	-0.074

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.006

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	4	TRP	0	0.080	0.013	3.808	0.463	2.892	-0.018	-1.177	-1.234	0.003
4	A	5	GLU	-1	-0.814	-0.891	5.852	-0.583	-0.583	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.020	-0.012	5.523	0.378	0.378	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.010	0.009	2.435	-0.314	-1.077	5.312	-1.038	-3.512	0.007
7	A	8	LEU	0	-0.053	-0.017	5.658	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.005	-0.022	9.013	-0.255	-0.255	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.014	-0.002	10.978	0.007	0.007	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.807	0.913	13.713	-0.690	-0.690	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.801	0.894	15.475	-0.277	-0.277	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.093	0.036	18.301	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.009	-0.001	19.487	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.793	-0.848	18.632	0.310	0.310	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.000	-0.002	20.174	0.021	0.021	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.004	-0.003	20.320	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.881	0.933	10.974	-0.569	-0.569	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.815	0.880	16.436	-0.326	-0.326	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.025	0.009	15.818	0.031	0.031	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.873	0.906	14.999	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.014	-0.019	16.953	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.902	-0.944	19.771	0.059	0.059	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.088	-0.037	18.693	0.025	0.025	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.784	-0.856	21.794	0.057	0.057	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.871	-0.950	23.475	0.049	0.049	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.124	-0.068	25.057	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.810	0.881	25.187	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.040	0.045	18.136	0.020	0.020	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.022	-0.006	18.743	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.058	0.002	13.286	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.771	-0.857	18.047	0.118	0.118	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.052	-0.023	21.562	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.736	-0.831	17.521	0.372	0.372	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.017	0.000	20.980	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.881	-0.940	22.354	0.110	0.110	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.804	0.895	22.910	-0.242	-0.242	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.004	0.005	19.447	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.016	0.039	24.103	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.040	-0.031	27.097	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.051	-0.017	26.064	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.008	-0.025	28.129	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.029	0.007	25.598	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.108	0.076	24.521	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.975	0.990	27.025	-0.106	-0.106	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.069	-0.038	29.142	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.018	0.001	25.089	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.093	-0.048	29.796	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.945	-0.958	32.983	0.060	0.060	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.810	0.892	28.488	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.018	-0.017	31.741	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.060	0.020	27.110	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.016	-0.027	30.087	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.017	0.023	30.362	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.012	0.010	33.982	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.066	0.025	37.442	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.069	-0.048	39.802	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.968	0.981	43.725	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.067	-0.041	41.958	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.840	-0.886	40.245	0.007	0.007	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.041	-0.031	33.456	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.005	-0.006	34.389	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.726	0.836	30.139	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.014	0.017	32.289	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.833	0.865	25.399	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.037	0.008	27.190	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.001	-0.012	27.855	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.013	0.003	24.666	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.024	0.007	23.496	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.037	-0.012	23.552	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.810	-0.891	25.224	0.028	0.028	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.072	0.034	20.052	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.055	-0.035	20.539	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.020	-0.006	21.420	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.016	0.007	20.444	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.039	0.009	18.170	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.764	0.849	18.100	-0.105	-0.105	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.020	-0.008	19.876	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.031	0.019	16.623	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.019	0.011	15.182	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.879	0.937	15.926	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.057	-0.020	18.237	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.033	0.019	11.922	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.034	0.012	13.829	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.732	0.844	14.861	0.179	0.179	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.905	0.944	15.432	0.253	0.253	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.011	0.004	8.705	-0.072	-0.072	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.045	-0.018	12.714	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.827	-0.883	14.927	-0.276	-0.276	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.852	0.932	10.315	1.318	1.318	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.076	-0.068	8.425	-0.171	-0.171	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.047	0.026	12.904	0.068	0.068	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.012	-0.022	10.160	0.194	0.194	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.011	-0.004	9.397	0.102	0.102	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.780	-0.870	13.487	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.048	-0.030	16.979	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.031	-0.009	16.097	0.024	0.024	0.000	0.000	0.000	0.000
97	A	98	TYR	0	-0.042	-0.028	12.293	0.074	0.074	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.030	0.033	15.904	0.054	0.054	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.084	-0.040	10.763	0.058	0.058	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.814	0.881	15.869	0.055	0.055	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.052	0.012	16.698	0.032	0.032	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.032	-0.001	17.366	0.021	0.021	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.721	-0.824	15.188	0.098	0.098	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.043	0.022	10.123	0.065	0.065	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.023	0.002	14.696	0.034	0.034	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.008	-0.012	17.739	0.017	0.017	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.013	0.000	11.534	0.022	0.022	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.005	0.006	12.932	0.026	0.026	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.001	0.006	15.054	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.009	-0.001	17.379	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.010	-0.003	13.782	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.006	-0.006	15.785	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.052	-0.015	17.631	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.026	-0.027	18.562	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	116	HIS	0	0.017	0.015	13.502	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.729	-0.835	18.478	0.096	0.096	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.061	-0.033	20.757	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.003	-0.001	21.718	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.021	0.001	21.283	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.037	0.030	24.055	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.029	-0.012	27.558	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.002	-0.016	30.175	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.080	0.048	26.916	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.025	-0.012	21.895	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.059	-0.062	26.632	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.016	0.021	29.458	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.788	-0.895	22.375	0.095	0.095	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.867	0.930	26.816	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.008	0.012	28.777	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.014	-0.004	27.754	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.012	0.011	28.045	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.839	-0.930	28.673	0.054	0.054	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.010	-0.003	32.100	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.010	-0.003	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.929	0.979	30.537	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.117	-0.097	32.439	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.026	0.038	35.453	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.057	-0.060	37.348	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.022	0.010	34.313	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.977	0.991	34.321	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.797	0.889	35.545	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.018	-0.035	33.345	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.848	0.921	32.068	-0.086	-0.086	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.905	-0.955	32.490	0.085	0.085	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.076	-0.029	34.253	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.045	-0.003	28.840	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.008	-0.032	25.718	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.007	-0.018	25.057	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.823	0.880	18.053	-0.267	-0.267	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.799	-0.850	22.868	0.166	0.166	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.025	-0.031	24.977	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.019	-0.014	22.081	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.738	-0.836	20.799	0.202	0.202	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.032	-0.004	22.958	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.058	-0.007	26.351	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.891	0.943	22.327	-0.081	-0.081	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.038	0.043	22.170	0.009	0.009	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.817	-0.896	18.256	0.115	0.115	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.028	0.001	20.726	0.017	0.017	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.008	-0.033	15.737	0.021	0.021	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.035	0.003	16.794	0.035	0.035	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.006	-0.028	17.759	0.025	0.025	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.006	0.008	19.324	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.005	0.003	13.016	0.018	0.018	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.860	0.947	17.330	-0.204	-0.204	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.051	-0.039	20.482	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.046	-0.021	17.437	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.056	-0.040	18.433	0.010	0.010	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.019	0.001	20.558	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.008	-0.009	23.784	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.959	0.971	26.006	-0.156	-0.156	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.047	0.025	29.701	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.004	0.001	32.596	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.078	-0.049	28.144	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.052	0.051	26.189	0.018	0.018	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.044	0.008	22.172	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.050	0.046	21.908	0.019	0.019	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.044	-0.026	21.582	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.797	0.914	20.433	-0.284	-0.284	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.015	0.012	17.141	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.028	-0.034	15.071	0.022	0.022	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.028	-0.060	11.557	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.024	0.032	9.744	0.154	0.154	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.044	-0.042	10.633	0.063	0.063	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.025	-0.006	12.439	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.002	-0.002	8.116	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.052	-0.023	8.137	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.015	-0.013	9.773	-0.149	-0.149	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.050	0.018	8.435	-0.134	-0.134	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.909	0.963	8.355	-0.130	-0.130	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.029	-0.017	9.503	-0.120	-0.120	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.017	0.026	5.710	0.074	0.074	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.921	0.951	8.780	-0.110	-0.110	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.662	-0.785	11.794	0.309	0.309	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.002	-0.030	15.513	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.117	-0.066	17.265	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	209	LYS	1	0.932	0.959	15.642	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	210	TYR	0	-0.073	-0.054	14.139	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.067	0.021	12.616	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	212	PHE	0	-0.039	-0.031	11.305	0.037	0.037	0.000	0.000	0.000	0.000
201	A	213	PHE	0	0.025	0.026	15.746	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	214	GLN	0	-0.016	-0.052	18.312	0.029	0.029	0.000	0.000	0.000	0.000
203	A	215	SER	0	-0.068	-0.058	20.389	0.009	0.009	0.000	0.000	0.000	0.000
204	A	216	GLU	-1	-0.776	-0.865	17.253	0.266	0.266	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.709	0.835	15.782	-0.348	-0.348	0.000	0.000	0.000	0.000
206	A	218	ALA	0	0.014	0.004	15.320	0.058	0.058	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.022	0.000	15.252	0.046	0.046	0.000	0.000	0.000	0.000
208	A	220	PHE	0	0.080	0.023	7.366	0.106	0.106	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.814	-0.887	11.034	0.681	0.681	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.809	-0.869	11.529	0.768	0.768	0.000	0.000	0.000	0.000
211	A	223	VAL	0	-0.015	-0.022	9.517	0.092	0.092	0.000	0.000	0.000	0.000
212	A	224	ALA	0	-0.002	-0.004	7.222	0.297	0.297	0.000	0.000	0.000	0.000
213	A	225	GLN	0	-0.047	-0.021	7.226	0.457	0.457	0.000	0.000	0.000	0.000
214	A	226	GLU	-1	-0.842	-0.884	8.941	0.808	0.808	0.000	0.000	0.000	0.000
215	A	227	LEU	0	-0.070	-0.029	5.856	-0.117	-0.050	-0.001	-0.005	-0.061	0.000
216	A	228	GLY	0	-0.018	0.007	4.738	0.320	0.477	-0.001	-0.017	-0.139	0.000
217	A	229	LEU	0	-0.054	-0.027	2.476	-1.939	0.446	2.424	-1.373	-3.436	-0.008
218	A	230	LEU	0	0.025	0.005	1.811	-4.063	-3.302	5.712	-1.541	-4.932	-0.002
219	A	231	LYS	1	0.911	0.972	3.789	-1.541	-1.405	0.001	0.018	-0.154	0.000
220	A	232	ARG	1	0.912	0.961	5.933	0.183	0.183	0.000	0.000	0.000	0.000
221	A	233	SER	0	-0.055	-0.028	8.926	-0.099	-0.099	0.000	0.000	0.000	0.000
222	A	234	THR	0	-0.002	-0.020	12.228	0.079	0.079	0.000	0.000	0.000	0.000
223	A	235	THR	0	-0.012	-0.029	14.718	0.019	0.019	0.000	0.000	0.000	0.000
224	A	236	ASP	-1	-0.898	-0.924	15.706	0.270	0.270	0.000	0.000	0.000	0.000
225	A	237	ASP	-1	-0.781	-0.860	16.479	0.238	0.238	0.000	0.000	0.000	0.000
226	A	238	VAL	0	-0.031	0.011	11.655	0.021	0.021	0.000	0.000	0.000	0.000
227	A	239	SER	0	0.001	-0.031	9.847	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	240	TRP	0	-0.034	-0.022	4.653	-0.047	0.029	-0.001	-0.003	-0.072	0.000
229	A	241	SER	0	0.034	0.010	2.299	0.038	-0.808	3.195	-0.780	-1.569	0.001
230	A	242	ARG	1	0.739	0.841	2.858	-1.019	-0.125	0.552	-0.499	-0.946	-0.007
231	A	243	HIS	0	0.053	0.035	2.517	-3.486	-1.662	1.218	-1.211	-1.832	-0.016
232	A	244	PRO	0	0.057	0.011	2.855	-2.003	-1.661	2.192	-0.725	-1.808	0.001
233	A	245	LEU	0	0.030	-0.001	5.920	-0.587	-0.587	0.000	0.000	0.000	0.000
234	A	246	ALA	0	0.029	0.022	7.441	-0.180	-0.180	0.000	0.000	0.000	0.000
235	A	247	TYR	0	-0.039	-0.014	5.648	-0.188	-0.188	0.000	0.000	0.000	0.000
236	A	248	LEU	0	-0.027	-0.014	10.167	-0.057	-0.057	0.000	0.000	0.000	0.000
237	A	249	VAL	0	-0.017	-0.006	12.127	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	250	GLU	-1	-0.814	-0.898	12.465	-0.102	-0.102	0.000	0.000	0.000	0.000
239	A	251	ALA	0	0.038	0.035	14.189	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	252	ALA	0	-0.012	-0.005	16.306	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.790	-0.885	17.311	0.096	0.096	0.000	0.000	0.000	0.000
242	A	254	ASP	-1	-0.882	-0.941	16.926	-0.047	-0.047	0.000	0.000	0.000	0.000
243	A	255	ILE	0	-0.040	-0.022	19.933	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	256	CYS	0	-0.058	-0.029	21.965	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	257	TYR	0	-0.008	-0.010	21.683	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	258	THR	0	-0.051	-0.020	23.319	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	259	ILE	0	-0.050	-0.031	25.860	0.000	0.000	0.000	0.000	0.000	0.000
248	A	260	ILE	0	0.012	0.006	26.441	0.000	0.000	0.000	0.000	0.000	0.000
249	A	261	ASP	-1	-0.766	-0.867	27.742	0.023	0.023	0.000	0.000	0.000	0.000
250	A	262	PHE	0	-0.014	-0.004	29.965	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	263	GLU	-1	-0.770	-0.865	31.719	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	264	ASP	-1	-0.773	-0.875	32.746	0.019	0.019	0.000	0.000	0.000	0.000
253	A	265	GLY	0	0.007	-0.010	34.014	0.001	0.001	0.000	0.000	0.000	0.000
254	A	266	ILE	0	-0.036	-0.013	35.792	0.000	0.000	0.000	0.000	0.000	0.000
255	A	267	ASN	0	0.000	0.003	36.856	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	268	LEU	0	-0.066	-0.026	36.351	0.002	0.002	0.000	0.000	0.000	0.000
257	A	269	GLY	0	-0.059	-0.018	39.974	0.001	0.001	0.000	0.000	0.000	0.000
258	A	270	LEU	0	-0.064	-0.033	37.250	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	271	ILE	0	-0.022	-0.009	34.527	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	272	PRO	0	-0.034	-0.025	39.122	0.000	0.000	0.000	0.000	0.000	0.000
261	A	273	GLU	-1	-0.808	-0.885	41.024	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	293	TYR	0	0.023	-0.002	39.777	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	294	ASN	0	0.011	-0.012	42.658	0.002	0.002	0.000	0.000	0.000	0.000
264	A	295	ALA	0	-0.024	-0.001	45.897	0.001	0.001	0.000	0.000	0.000	0.000
265	A	296	LEU	0	-0.021	-0.001	41.000	0.002	0.002	0.000	0.000	0.000	0.000
266	A	297	GLN	0	0.005	-0.015	45.466	0.000	0.000	0.000	0.000	0.000	0.000
267	A	298	GLU	-1	-0.891	-0.929	44.860	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	299	THR	0	-0.007	-0.010	42.685	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	300	SER	0	0.105	0.061	39.811	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	301	ASP	-1	-0.886	-0.928	38.885	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	302	ARG	1	0.733	0.855	39.274	0.014	0.014	0.000	0.000	0.000	0.000
272	A	303	VAL	0	0.022	0.000	35.648	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	304	SER	0	0.015	0.002	34.925	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	305	TYR	0	-0.071	-0.032	34.266	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	306	LEU	0	0.008	0.001	34.413	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	307	ARG	1	0.858	0.906	29.809	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	308	ALA	0	-0.039	-0.023	29.841	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	309	LEU	0	-0.017	-0.008	29.784	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	310	ALA	0	0.011	0.007	29.031	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	311	ILE	0	0.029	0.007	24.561	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	312	GLY	0	0.012	0.009	24.894	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	313	THR	0	-0.045	-0.025	25.631	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	314	LEU	0	0.050	0.022	22.467	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	315	ILE	0	0.004	0.020	20.861	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	316	ASN	0	-0.057	-0.051	20.525	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	317	GLU	-1	-0.721	-0.815	21.045	-0.182	-0.182	0.000	0.000	0.000	0.000
287	A	318	SER	0	0.004	-0.020	17.105	-0.034	-0.034	0.000	0.000	0.000	0.000
288	A	319	VAL	0	-0.042	-0.021	16.407	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	320	ASP	-1	-0.860	-0.929	15.932	-0.315	-0.315	0.000	0.000	0.000	0.000
290	A	321	THR	0	-0.060	-0.028	15.122	-0.064	-0.064	0.000	0.000	0.000	0.000
291	A	322	PHE	0	0.002	-0.012	8.222	-0.097	-0.097	0.000	0.000	0.000	0.000
292	A	323	MET	0	-0.023	-0.021	11.714	-0.122	-0.122	0.000	0.000	0.000	0.000
293	A	324	LYS	1	0.880	0.962	13.097	0.272	0.272	0.000	0.000	0.000	0.000
294	A	325	TYR	0	0.022	0.001	11.624	0.022	0.022	0.000	0.000	0.000	0.000
295	A	326	GLU	-1	-0.757	-0.830	7.103	-2.155	-2.155	0.000	0.000	0.000	0.000
296	A	327	GLU	-1	-0.931	-0.969	7.135	-1.605	-1.605	0.000	0.000	0.000	0.000
297	A	328	GLU	-1	-0.861	-0.944	6.285	-1.434	-1.434	0.000	0.000	0.000	0.000
298	A	329	ILE	0	-0.053	-0.029	6.012	-0.298	-0.298	0.000	0.000	0.000	0.000
299	A	330	LEU	0	-0.056	-0.012	2.239	-2.449	-0.414	2.443	-1.303	-3.176	0.003
300	A	331	ALA	0	-0.004	-0.001	1.887	-12.281	-13.025	9.139	-4.543	-3.852	-0.056
301	A	332	GLY	0	-0.053	-0.027	3.890	0.754	1.045	0.002	-0.045	-0.248	0.000
302	A	333	THR	0	-0.026	-0.029	4.280	0.504	0.594	0.000	-0.016	-0.073	0.000
303	A	334	PHE	0	-0.024	0.005	7.462	0.214	0.214	0.000	0.000	0.000	0.000
304	A	335	ASP	-1	-0.917	-0.964	8.685	-0.416	-0.416	0.000	0.000	0.000	0.000
305	A	336	GLN	0	-0.076	-0.023	11.368	0.098	0.098	0.000	0.000	0.000	0.000
306	A	337	SER	0	0.017	-0.010	11.747	-0.050	-0.050	0.000	0.000	0.000	0.000
307	A	338	LEU	0	-0.048	-0.039	12.158	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	339	ILE	0	0.075	0.027	15.003	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	340	ASP	-1	-0.786	-0.852	16.480	-0.158	-0.158	0.000	0.000	0.000	0.000
310	A	341	LYS	1	0.791	0.895	15.011	0.365	0.365	0.000	0.000	0.000	0.000
311	A	342	SER	0	-0.055	-0.038	18.908	0.001	0.001	0.000	0.000	0.000	0.000
312	A	343	ASN	0	-0.082	-0.061	21.753	0.001	0.001	0.000	0.000	0.000	0.000
313	A	344	TYR	0	-0.042	-0.027	24.950	0.014	0.014	0.000	0.000	0.000	0.000
314	A	345	GLN	0	-0.001	0.002	21.773	0.023	0.023	0.000	0.000	0.000	0.000
315	A	346	ALA	0	0.008	0.021	25.214	0.010	0.010	0.000	0.000	0.000	0.000
316	A	347	GLN	0	0.050	0.022	28.839	0.010	0.010	0.000	0.000	0.000	0.000
317	A	348	ILE	0	0.003	-0.002	23.165	0.008	0.008	0.000	0.000	0.000	0.000
318	A	349	THR	0	-0.026	-0.029	26.389	0.008	0.008	0.000	0.000	0.000	0.000
319	A	350	ASP	-1	-0.914	-0.961	27.716	-0.048	-0.048	0.000	0.000	0.000	0.000
320	A	351	ILE	0	-0.056	-0.020	29.022	0.007	0.007	0.000	0.000	0.000	0.000
321	A	352	ILE	0	0.015	0.009	24.156	0.008	0.008	0.000	0.000	0.000	0.000
322	A	353	ASN	0	-0.043	-0.029	28.524	0.003	0.003	0.000	0.000	0.000	0.000
323	A	354	LEU	0	0.061	0.046	31.249	0.005	0.005	0.000	0.000	0.000	0.000
324	A	355	SER	0	0.037	0.015	30.230	0.004	0.004	0.000	0.000	0.000	0.000
325	A	356	ILE	0	-0.051	-0.021	27.741	0.005	0.005	0.000	0.000	0.000	0.000
326	A	357	GLU	-1	-0.857	-0.909	31.971	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	358	ARG	1	0.788	0.870	35.607	0.014	0.014	0.000	0.000	0.000	0.000
328	A	359	ILE	0	0.016	0.004	32.310	0.003	0.003	0.000	0.000	0.000	0.000
329	A	360	TYR	0	-0.048	-0.024	28.340	0.005	0.005	0.000	0.000	0.000	0.000
330	A	361	ASN	0	-0.062	-0.020	33.368	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	SER	0	-0.004	0.001	36.320	0.000	0.000	0.000	0.000	0.000	0.000
332	A	363	ARG	1	0.846	0.885	38.608	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	364	GLU	-1	-0.892	-0.959	39.742	0.015	0.015	0.000	0.000	0.000	0.000
334	A	365	VAL	0	-0.015	0.007	33.548	0.004	0.004	0.000	0.000	0.000	0.000
335	A	366	ILE	0	0.034	0.021	36.380	0.004	0.004	0.000	0.000	0.000	0.000
336	A	367	GLU	-1	-0.853	-0.907	37.750	0.023	0.023	0.000	0.000	0.000	0.000
337	A	368	LYS	1	0.859	0.948	34.357	-0.041	-0.041	0.000	0.000	0.000	0.000
338	A	369	GLU	-1	-0.830	-0.886	31.753	0.037	0.037	0.000	0.000	0.000	0.000
339	A	370	ILE	0	-0.024	-0.008	35.401	0.004	0.004	0.000	0.000	0.000	0.000
340	A	371	ALA	0	-0.023	-0.014	38.306	0.002	0.002	0.000	0.000	0.000	0.000
341	A	372	GLY	0	0.016	-0.016	35.301	0.003	0.003	0.000	0.000	0.000	0.000
342	A	373	TYR	0	0.016	0.003	32.545	0.005	0.005	0.000	0.000	0.000	0.000
343	A	374	GLU	-1	-0.800	-0.847	36.139	0.049	0.049	0.000	0.000	0.000	0.000
344	A	375	ILE	0	-0.033	-0.025	36.961	0.002	0.002	0.000	0.000	0.000	0.000
345	A	376	LEU	0	0.015	0.006	31.483	0.003	0.003	0.000	0.000	0.000	0.000
346	A	377	SER	0	0.004	-0.011	35.320	0.004	0.004	0.000	0.000	0.000	0.000
347	A	378	THR	0	-0.048	-0.019	36.898	0.000	0.000	0.000	0.000	0.000	0.000
348	A	379	LEU	0	-0.051	-0.029	36.368	0.001	0.001	0.000	0.000	0.000	0.000
349	A	380	LEU	0	0.027	0.020	31.712	0.003	0.003	0.000	0.000	0.000	0.000
350	A	381	GLU	-1	-0.806	-0.884	35.862	0.059	0.059	0.000	0.000	0.000	0.000
351	A	382	ALA	0	-0.039	-0.019	38.962	0.000	0.000	0.000	0.000	0.000	0.000
352	A	383	ARG	1	0.867	0.904	33.548	-0.100	-0.100	0.000	0.000	0.000	0.000
353	A	384	CYS	0	0.003	0.013	35.253	0.003	0.003	0.000	0.000	0.000	0.000
354	A	385	ARG	1	0.835	0.903	37.847	-0.057	-0.057	0.000	0.000	0.000	0.000
355	A	386	ALA	0	-0.021	-0.014	40.820	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	387	LEU	0	-0.013	0.002	35.268	0.000	0.000	0.000	0.000	0.000	0.000
357	A	388	ASP	-1	-0.784	-0.830	39.287	0.079	0.079	0.000	0.000	0.000	0.000
358	A	389	ASN	0	-0.084	-0.041	41.385	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	390	ASN	0	0.075	0.036	42.376	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	391	ASP	-1	-0.861	-0.929	44.505	0.064	0.064	0.000	0.000	0.000	0.000
361	A	392	THR	0	-0.093	-0.035	47.818	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	393	HIS	0	0.080	0.026	48.777	0.002	0.002	0.000	0.000	0.000	0.000
363	A	394	TYR	0	-0.014	-0.014	46.105	0.001	0.001	0.000	0.000	0.000	0.000
364	A	395	ASN	0	0.008	-0.012	44.590	0.000	0.000	0.000	0.000	0.000	0.000
365	A	396	GLN	0	0.040	0.037	44.442	0.001	0.001	0.000	0.000	0.000	0.000
366	A	397	LEU	0	-0.026	-0.004	45.592	0.001	0.001	0.000	0.000	0.000	0.000
367	A	398	ILE	0	-0.033	-0.013	41.480	0.001	0.001	0.000	0.000	0.000	0.000
368	A	399	GLN	0	0.022	0.006	38.381	0.002	0.002	0.000	0.000	0.000	0.000
369	A	400	GLN	0	-0.019	-0.004	41.299	0.002	0.002	0.000	0.000	0.000	0.000
370	A	401	LEU	0	-0.091	-0.035	42.249	0.000	0.000	0.000	0.000	0.000	0.000
371	A	402	LEU	0	-0.058	-0.051	37.929	0.001	0.001	0.000	0.000	0.000	0.000
372	A	403	ALA	0	0.029	0.020	37.293	0.006	0.006	0.000	0.000	0.000	0.000
373	A	404	PRO	0	-0.050	-0.012	36.603	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	405	ASN	0	-0.084	-0.057	38.257	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	406	ASP	-1	-0.834	-0.889	33.333	0.132	0.132	0.000	0.000	0.000	0.000
376	A	407	HIS	0	-0.076	-0.039	35.544	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	408	SER	0	0.032	0.003	35.511	0.002	0.002	0.000	0.000	0.000	0.000
378	A	409	GLU	-1	-0.879	-0.924	33.718	0.128	0.128	0.000	0.000	0.000	0.000
379	A	410	LYS	1	0.761	0.868	30.587	-0.128	-0.128	0.000	0.000	0.000	0.000
380	A	411	SER	0	0.002	-0.029	29.765	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	412	LEU	0	0.024	0.002	32.246	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	413	TYR	0	0.027	-0.022	22.806	0.001	0.001	0.000	0.000	0.000	0.000
383	A	414	GLU	-1	-0.813	-0.872	27.117	0.176	0.176	0.000	0.000	0.000	0.000
384	A	415	ASN	0	-0.021	-0.020	28.726	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	416	LEU	0	0.012	0.004	30.123	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	417	ILE	0	0.021	0.023	23.672	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	418	GLN	0	-0.012	-0.009	26.869	0.015	0.015	0.000	0.000	0.000	0.000
388	A	419	ILE	0	-0.009	0.004	28.875	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	420	CYS	0	-0.051	-0.023	27.200	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	421	ALA	0	0.039	0.042	25.818	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	422	GLU	-1	-0.836	-0.893	27.172	0.119	0.119	0.000	0.000	0.000	0.000
392	A	423	VAL	0	-0.029	-0.023	30.524	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	424	SER	0	-0.034	-0.028	26.769	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	425	THR	0	-0.034	-0.021	26.504	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	426	MET	0	-0.042	0.006	29.084	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	427	THR	0	-0.001	-0.005	32.529	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	428	ASP	-1	-0.749	-0.859	33.670	0.060	0.060	0.000	0.000	0.000	0.000
398	A	429	GLY	0	-0.011	-0.007	35.945	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	430	LYS	1	0.934	0.955	36.635	-0.082	-0.082	0.000	0.000	0.000	0.000
400	A	431	ALA	0	0.067	0.046	35.510	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	432	LEU	0	0.050	0.022	37.663	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	433	ARG	1	0.935	0.963	40.510	-0.051	-0.051	0.000	0.000	0.000	0.000
403	A	434	ASN	0	0.029	-0.003	39.293	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	435	TYR	0	-0.028	-0.022	40.356	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	436	LYS	1	0.960	0.973	42.229	-0.041	-0.041	0.000	0.000	0.000	0.000
406	A	437	LYS	1	0.811	0.906	45.452	-0.044	-0.044	0.000	0.000	0.000	0.000
407	A	438	ILE	0	0.026	0.025	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	439	LYS	1	0.828	0.913	43.744	-0.047	-0.047	0.000	0.000	0.000	0.000
409	A	440	GLY	0	0.031	0.026	47.670	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	441	LEU	0	-0.045	-0.014	48.345	-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:2:MET)