FMO DATABASE

FMODB ID: G5Q81

Calculation Name: 3KHZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KHZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5HF23

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	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	432
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7155198.257795
FMO2-HF: Nuclear repulsion	6982859.923482
FMO2-HF: Total energy	-172338.334313
FMO2-MP2: Total energy	-172839.343513

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-8.986	-3.284	2.504	-2.798	-5.407	0.007

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.010

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	2	TRP	0	0.028	0.008	2.707	-0.919	1.685	0.573	-1.127	-2.050	-0.003
4	A	3	LYS	1	0.969	0.989	2.661	-7.161	-5.241	1.917	-1.393	-2.444	0.010
5	A	4	GLU	-1	-0.955	-0.956	4.447	-1.865	-1.626	0.001	-0.045	-0.195	0.000
6	A	5	LYS	1	0.918	0.937	6.282	1.192	1.192	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.043	0.028	7.897	0.051	0.051	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.013	0.014	8.351	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.064	-0.036	10.097	-0.078	-0.078	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.119	-0.115	12.696	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.946	-0.965	11.680	0.107	0.107	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.894	-0.960	14.744	0.001	0.001	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.042	-0.027	17.934	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.050	0.045	13.745	0.010	0.010	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.018	-0.007	17.198	0.007	0.007	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.065	-0.042	19.802	0.006	0.006	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.718	-0.800	21.048	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.018	0.018	19.611	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.901	0.948	22.580	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.003	0.002	25.172	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.039	0.028	23.999	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.077	-0.057	23.531	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.045	-0.015	27.675	0.000	0.000	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.043	-0.002	30.213	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.937	-0.961	32.024	0.024	0.024	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.109	-0.076	30.849	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.009	-0.017	33.482	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.878	0.944	35.845	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.938	-0.998	37.969	0.013	0.013	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.790	-0.903	41.560	0.011	0.011	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.118	-0.044	43.729	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.861	0.926	44.296	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.010	0.025	43.144	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.079	-0.047	43.659	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.921	-0.962	43.674	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.934	-0.961	42.359	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.032	-0.020	39.768	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.059	0.053	38.860	0.002	0.002	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.060	0.035	36.243	0.001	0.001	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.020	0.013	39.207	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	PRO	0	-0.020	-0.045	38.661	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.003	0.002	36.374	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	PRO	0	0.067	0.023	33.317	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.852	0.941	33.302	0.005	0.005	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.928	0.960	34.354	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.008	0.006	29.646	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.015	0.013	29.437	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.825	-0.929	30.121	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.085	-0.041	25.392	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	49	MET	0	-0.003	-0.006	22.615	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	TYR	0	0.010	-0.043	26.574	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.963	-0.965	28.897	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.051	-0.017	22.864	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.071	0.037	24.399	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.000	0.015	25.445	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.643	0.782	22.579	0.034	0.034	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.834	-0.840	22.275	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	57	GLY	0	-0.042	-0.021	23.792	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	58	PHE	0	-0.054	-0.026	19.807	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.007	-0.004	25.765	0.007	0.007	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.040	-0.030	27.487	0.000	0.000	0.000	0.000	0.000	0.000
62	A	61	HIS	0	-0.020	-0.015	29.559	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.791	-0.848	31.689	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.022	-0.015	33.704	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.826	-0.900	36.077	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	65	HIS	0	-0.048	-0.029	36.317	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.026	-0.012	35.630	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.010	0.022	31.380	0.003	0.003	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.047	0.027	30.275	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.721	0.846	26.829	0.037	0.037	0.000	0.000	0.000	0.000
71	A	70	ILE	0	0.017	0.010	23.235	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.886	-0.918	24.184	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.029	0.007	20.678	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.020	0.012	21.431	0.002	0.002	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.832	0.903	22.040	0.142	0.142	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.007	0.006	23.711	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	76	ASN	0	0.041	0.021	26.132	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.848	-0.918	23.863	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.008	0.021	24.194	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.068	0.011	17.238	0.002	0.002	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.007	0.001	21.685	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.044	-0.033	16.874	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.016	-0.003	21.059	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	CYS	0	-0.038	0.005	22.123	0.007	0.007	0.000	0.000	0.000	0.000
85	A	84	HIS	1	0.910	0.967	24.180	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.015	0.006	26.037	0.006	0.006	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.876	-0.917	28.142	0.026	0.026	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.030	-0.016	28.920	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.076	0.039	31.360	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.066	0.019	33.758	0.002	0.002	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.017	0.031	34.378	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.017	-0.022	35.377	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.960	-0.987	38.059	0.042	0.042	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.010	-0.004	37.002	0.003	0.003	0.000	0.000	0.000	0.000
95	A	94	TRP	0	-0.010	0.012	29.500	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.965	-0.967	32.833	0.048	0.048	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.014	-0.031	30.431	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	ASN	0	0.053	0.035	33.308	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.008	0.002	31.616	0.002	0.002	0.000	0.000	0.000	0.000
100	A	99	PHE	0	0.036	-0.005	31.012	0.003	0.003	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.970	-0.967	31.741	0.019	0.019	0.000	0.000	0.000	0.000
102	A	101	PRO	0	-0.014	0.004	26.202	0.004	0.004	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.004	0.001	26.772	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.015	-0.008	21.686	0.010	0.010	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.080	-0.034	21.521	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.954	-0.977	19.698	0.064	0.064	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.786	-0.913	16.480	0.211	0.211	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.001	-0.005	17.706	0.027	0.027	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.005	0.020	19.481	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	109	ILE	0	-0.003	-0.004	22.179	0.008	0.008	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.046	-0.006	25.542	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.770	0.889	26.860	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.003	0.005	26.858	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.096	-0.043	22.465	0.007	0.007	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.060	-0.061	20.523	0.015	0.015	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.869	-0.914	22.205	0.067	0.067	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.778	-0.922	22.390	0.054	0.054	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.839	0.924	22.006	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.003	0.010	20.028	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.006	-0.012	17.396	0.011	0.011	0.000	0.000	0.000	0.000
121	A	120	THR	0	0.037	0.025	17.876	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	121	ILE	0	-0.004	-0.008	17.872	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.032	-0.012	13.894	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.016	0.004	14.378	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.006	-0.067	15.978	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.024	-0.062	14.427	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.051	-0.005	12.016	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	127	ILE	0	0.012	-0.002	12.936	-0.059	-0.059	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.909	0.971	15.995	0.092	0.092	0.000	0.000	0.000	0.000
130	A	129	ILE	0	-0.028	-0.012	10.737	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.071	-0.051	11.311	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.838	-0.927	14.141	-0.154	-0.154	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.720	-0.790	16.085	-0.154	-0.154	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.196	-0.087	10.026	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	134	ASN	0	-0.079	-0.050	15.987	0.013	0.013	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.045	-0.007	14.493	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.893	-0.953	17.389	-0.134	-0.134	0.000	0.000	0.000	0.000
138	A	137	TRP	0	-0.005	-0.002	16.211	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.808	0.903	19.491	0.175	0.175	0.000	0.000	0.000	0.000
140	A	139	LYS	1	0.904	0.961	19.964	0.131	0.131	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.763	0.867	21.370	0.053	0.053	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.008	-0.001	17.374	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	142	HIS	0	0.036	0.018	21.595	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	MET	0	-0.029	-0.005	20.895	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.028	-0.010	22.841	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	ILE	0	-0.004	-0.003	24.909	0.006	0.006	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.047	0.004	27.162	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.113	-0.109	29.738	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.776	-0.887	32.463	0.013	0.013	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.944	-0.965	33.108	0.026	0.026	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.992	-0.999	34.158	0.019	0.019	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.132	-0.037	33.593	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.785	-0.942	32.021	0.017	0.017	0.000	0.000	0.000	0.000
154	A	153	TRP	0	-0.016	0.000	27.641	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.999	1.017	31.687	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.065	-0.017	29.677	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.020	-0.014	35.477	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.846	-0.940	35.133	0.005	0.005	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.764	0.852	37.026	0.007	0.007	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.060	0.042	29.415	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	160	PHE	0	0.054	0.002	28.799	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.926	0.985	34.708	0.004	0.004	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.095	-0.075	37.053	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.846	-0.878	32.334	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.854	-0.913	30.118	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	165	MET	0	0.001	0.002	30.055	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	PRO	0	-0.040	-0.041	24.861	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.040	0.011	24.597	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.003	-0.008	19.779	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	169	GLY	0	0.016	-0.014	20.606	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	170	PHE	0	-0.052	-0.022	18.095	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.069	0.012	20.658	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	PRO	0	-0.038	-0.004	20.456	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.918	-0.965	22.768	0.039	0.039	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.011	0.022	26.301	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.974	-0.983	27.531	0.023	0.023	0.000	0.000	0.000	0.000
177	A	176	PHE	0	-0.123	-0.062	29.894	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	177	PRO	0	0.024	0.026	26.642	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.038	-0.022	24.517	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.016	-0.003	28.041	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.013	-0.025	26.757	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-1.022	-0.996	28.055	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.899	0.957	30.877	0.019	0.019	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.038	0.033	34.119	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.070	-0.036	37.111	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.017	-0.006	39.605	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.066	-0.028	43.214	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.015	-0.005	46.097	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.818	-0.872	49.782	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.047	-0.019	52.982	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.001	-0.016	55.713	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.036	0.021	58.886	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.053	-0.031	62.297	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.921	0.968	65.415	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.009	0.024	67.931	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.068	-0.028	71.141	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.883	-0.968	73.999	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.964	-0.987	76.683	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.051	-0.030	73.572	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.911	-0.943	79.150	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.986	-0.994	78.488	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.001	0.008	74.348	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.895	-0.966	74.590	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.024	-0.031	70.758	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.896	-0.940	71.251	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.070	-0.020	63.563	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.030	-0.015	67.917	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.013	-0.032	62.893	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.003	0.000	56.641	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.891	0.957	56.809	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.010	-0.011	53.173	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.031	0.031	49.841	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.854	-0.918	47.904	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.817	0.886	47.763	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.036	-0.032	42.686	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.021	0.018	39.341	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.063	0.058	38.938	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.040	0.037	43.085	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.016	-0.004	45.374	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.931	-0.970	47.246	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.017	0.004	49.311	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.040	-0.008	52.711	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.887	-0.943	55.846	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.010	-0.002	59.420	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.864	0.946	62.648	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.053	0.018	65.961	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.016	-0.001	68.848	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.017	-0.016	72.067	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.859	0.956	74.474	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.876	-0.933	77.698	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.031	-0.019	77.320	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	MET	0	0.066	0.006	72.117	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.029	-0.024	72.967	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.914	-0.951	72.759	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.018	0.029	69.537	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.019	-0.006	68.416	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.007	0.002	67.755	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.914	-0.957	67.817	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.055	-0.025	60.486	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.917	-0.967	63.171	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.004	0.012	62.994	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.027	-0.026	58.508	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.018	-0.007	58.263	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.924	-0.957	58.187	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.095	-0.040	58.629	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.105	-0.055	55.779	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.089	-0.029	53.326	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.017	-0.018	53.119	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.021	-0.003	53.515	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.048	0.005	55.847	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.949	-0.986	58.461	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.008	0.009	61.793	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.022	0.021	65.097	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.014	-0.004	67.208	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.923	-0.972	70.629	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.043	-0.062	72.691	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.010	0.050	74.853	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.029	-0.011	69.046	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.006	-0.009	67.674	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.036	-0.031	63.229	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.016	-0.004	62.701	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.047	0.024	57.766	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.002	0.001	54.733	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.878	-0.939	52.225	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.040	-0.027	50.224	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.881	0.934	41.826	0.012	0.012	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.036	0.039	43.770	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.030	-0.031	39.763	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	HIS	0	0.052	-0.059	35.130	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.028	-0.009	39.232	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.035	-0.034	35.198	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.924	-0.968	37.215	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.052	-0.019	39.252	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.012	0.035	41.191	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.039	-0.015	38.591	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.070	-0.042	41.974	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.004	0.008	44.491	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ASN	0	0.045	0.007	48.247	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.063	0.040	50.038	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.052	0.022	52.593	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.039	-0.028	50.660	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.020	-0.013	51.465	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.003	0.014	55.969	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.007	-0.010	57.015	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.901	0.966	57.863	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.020	0.003	59.795	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.051	0.032	62.298	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.044	-0.021	62.763	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.153	-0.079	64.825	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.022	0.000	67.346	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.033	-0.010	69.696	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.017	-0.009	66.547	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.753	-0.887	70.218	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.011	-0.017	70.373	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.047	-0.031	67.788	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.070	0.051	65.987	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.038	0.018	65.410	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.021	-0.018	65.850	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.001	-0.001	58.947	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.031	0.021	61.167	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.033	-0.022	61.220	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.044	-0.016	56.324	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	SER	0	0.029	0.016	56.852	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	ASN	0	0.007	-0.003	56.608	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.849	0.955	58.060	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.013	-0.029	54.865	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.017	-0.005	52.583	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.004	0.013	52.211	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.027	-0.017	51.138	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.022	-0.004	49.732	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.812	-0.894	44.481	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.011	-0.003	40.579	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.042	0.013	45.208	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.918	-0.964	47.742	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.842	0.933	49.939	0.009	0.009	0.000	0.000	0.000	0.000
316	A	316	MET	0	0.006	0.012	49.291	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.031	-0.014	51.915	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	MET	0	-0.081	-0.054	47.031	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LYS	1	1.008	1.025	45.088	0.018	0.018	0.000	0.000	0.000	0.000
320	A	320	PHE	0	-0.009	-0.023	39.430	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.079	-0.065	37.947	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.027	0.027	34.832	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.941	-0.970	34.370	-0.040	-0.040	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.011	-0.010	29.897	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	MET	0	-0.040	-0.030	30.052	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.024	0.019	32.853	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.812	-0.892	35.586	-0.023	-0.023	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.030	-0.026	39.175	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.092	-0.037	39.615	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.005	-0.012	42.352	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.005	-0.007	43.618	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.003	-0.004	45.573	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.039	0.028	47.251	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.030	-0.014	47.963	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.006	0.011	51.335	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	THR	0	-0.019	-0.015	54.872	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	TYR	0	0.023	-0.009	57.918	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.859	-0.897	61.632	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	ASN	0	0.090	0.033	64.832	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.966	-0.983	67.293	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	ASN	0	-0.100	-0.086	62.188	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.030	0.007	63.685	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.035	0.029	61.022	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.102	-0.047	54.242	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.043	0.013	53.571	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.005	-0.002	50.644	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.029	-0.021	47.359	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	ASN	0	-0.027	-0.017	42.857	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.013	0.006	42.610	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.013	-0.002	38.570	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.033	-0.025	38.932	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.014	0.024	35.765	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.875	-0.933	34.635	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.059	0.004	36.327	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.077	-0.025	39.038	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.897	-0.966	41.990	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	357	PHE	0	-0.009	-0.005	43.593	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.858	-0.947	45.475	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.966	0.996	48.516	0.008	0.008	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.052	-0.025	48.373	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	MET	0	0.023	0.009	48.028	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.863	-0.929	51.273	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.817	0.921	51.282	0.007	0.007	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.009	-0.010	53.416	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.007	-0.009	55.053	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ASN	0	-0.008	-0.014	56.561	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.991	-0.991	57.885	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	368	ILE	0	0.005	-0.003	57.149	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLN	0	-0.032	0.014	60.241	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.075	-0.040	63.074	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	TYR	0	-0.076	-0.050	61.797	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.013	0.022	64.870	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	PHE	0	0.005	-0.001	59.199	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.926	-0.964	59.365	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	VAL	0	0.024	0.011	52.997	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.885	0.945	54.373	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	377	LEU	0	0.044	0.009	49.751	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.036	0.026	47.714	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.845	0.914	39.046	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.048	0.008	41.920	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	GLN	0	-0.021	-0.005	35.209	0.003	0.003	0.000	0.000	0.000	0.000
382	A	382	PRO	0	0.027	0.020	37.527	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	PRO	0	0.044	0.024	34.706	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	HIS	0	-0.050	-0.011	31.115	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	TYR	0	0.059	0.044	21.960	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	VAL	0	0.004	-0.005	25.029	0.005	0.005	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.749	-0.860	22.125	0.022	0.022	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.896	0.928	20.821	-0.029	-0.029	0.000	0.000	0.000	0.000
389	A	389	ASN	0	-0.068	-0.041	21.014	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.724	-0.829	19.949	-0.062	-0.062	0.000	0.000	0.000	0.000
391	A	391	PRO	0	0.025	0.004	18.604	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.001	-0.018	13.970	-0.031	-0.031	0.000	0.000	0.000	0.000
393	A	393	VAL	0	0.034	0.026	15.297	-0.012	-0.012	0.000	0.000	0.000	0.000
394	A	394	GLN	0	-0.058	-0.049	15.353	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.920	0.962	11.594	0.207	0.207	0.000	0.000	0.000	0.000
396	A	396	LEU	0	0.041	0.037	10.629	-0.088	-0.088	0.000	0.000	0.000	0.000
397	A	397	VAL	0	-0.015	0.002	11.071	0.033	0.033	0.000	0.000	0.000	0.000
398	A	398	THR	0	-0.125	-0.065	8.608	0.083	0.083	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.077	0.040	6.600	-0.025	-0.025	0.000	0.000	0.000	0.000
400	A	400	TYR	0	0.002	-0.006	6.314	0.041	0.041	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.881	0.947	7.869	0.084	0.084	0.000	0.000	0.000	0.000
402	A	402	ASN	0	-0.077	-0.035	3.533	0.125	0.252	0.000	-0.024	-0.103	0.000
403	A	403	GLN	0	-0.112	-0.058	3.249	2.997	3.718	0.014	-0.197	-0.538	0.000
404	A	404	THR	0	-0.023	-0.003	5.548	-0.273	-0.273	0.000	0.000	0.000	0.000
405	A	440	HIS	0	0.052	0.025	30.160	0.004	0.004	0.000	0.000	0.000	0.000
406	A	441	GLN	0	-0.028	-0.011	26.124	0.005	0.005	0.000	0.000	0.000	0.000
407	A	442	LYS	1	0.992	0.989	31.043	-0.062	-0.062	0.000	0.000	0.000	0.000
408	A	443	ASN	0	-0.045	-0.049	29.509	0.004	0.004	0.000	0.000	0.000	0.000
409	A	444	GLU	-1	-0.748	-0.856	25.579	0.082	0.082	0.000	0.000	0.000	0.000
410	A	445	TYR	0	-0.067	-0.034	20.908	0.002	0.002	0.000	0.000	0.000	0.000
411	A	446	ILE	0	0.053	0.053	17.796	0.011	0.011	0.000	0.000	0.000	0.000
412	A	447	THR	0	-0.032	0.024	14.832	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	448	LYS	1	0.954	0.966	15.027	-0.072	-0.072	0.000	0.000	0.000	0.000
414	A	449	LYS	1	0.880	0.898	10.691	-0.224	-0.224	0.000	0.000	0.000	0.000
415	A	450	GLN	0	-0.004	-0.025	11.547	0.094	0.094	0.000	0.000	0.000	0.000
416	A	451	LEU	0	0.044	0.034	13.215	0.039	0.039	0.000	0.000	0.000	0.000
417	A	452	PHE	0	0.057	0.022	9.983	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	453	ASN	0	-0.007	0.013	8.208	0.272	0.272	0.000	0.000	0.000	0.000
419	A	454	ALA	0	0.031	0.024	9.015	0.018	0.018	0.000	0.000	0.000	0.000
420	A	455	THR	0	0.017	0.021	10.765	-0.100	-0.100	0.000	0.000	0.000	0.000
421	A	456	SER	0	-0.006	-0.041	5.302	0.048	0.048	0.000	0.000	0.000	0.000
422	A	457	ILE	0	-0.056	-0.018	6.716	-0.366	-0.366	0.000	0.000	0.000	0.000
423	A	458	TYR	0	0.064	0.033	8.266	-0.178	-0.178	0.000	0.000	0.000	0.000
424	A	459	LEU	0	-0.037	-0.006	7.486	-0.104	-0.104	0.000	0.000	0.000	0.000
425	A	460	GLU	-1	-0.921	-0.970	4.439	-2.917	-2.826	-0.001	-0.012	-0.077	0.000
426	A	461	ALA	0	0.008	0.000	7.446	0.008	0.008	0.000	0.000	0.000	0.000
427	A	462	ILE	0	0.061	0.019	10.752	0.015	0.015	0.000	0.000	0.000	0.000
428	A	463	TYR	0	-0.015	-0.008	9.576	-0.016	-0.016	0.000	0.000	0.000	0.000
429	A	464	SER	0	-0.118	-0.066	10.098	0.063	0.063	0.000	0.000	0.000	0.000
430	A	465	LEU	0	-0.024	-0.010	11.962	0.046	0.046	0.000	0.000	0.000	0.000
431	A	466	CYS	0	0.001	0.019	15.019	0.043	0.043	0.000	0.000	0.000	0.000
432	A	467	VAL	0	-0.037	-0.008	13.955	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)