FMO DATABASE

FMODB ID: 66J5Z

Calculation Name: 1ZQ1-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZQ1

Chain ID: C

ChEMBL ID:

UniProt ID: Q9V0T9

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	508
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9808803.718106
FMO2-HF: Nuclear repulsion	9609128.644002
FMO2-HF: Total energy	-199675.074104
FMO2-MP2: Total energy	-200269.089444

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(C:5:THR)

Summations of interaction energy for fragment #1(C:5:THR)

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.
-4.56	-2.007	0.159	-1.451	-1.262	-0.008

Interaction energy analysis for fragmet #1(C:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.029

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	C	7	LYS	1	0.907	0.972	2.782	-3.160	-0.680	0.160	-1.448	-1.192	-0.008
4	C	8	PHE	0	-0.002	-0.018	5.342	0.897	0.970	-0.001	-0.003	-0.070	0.000
5	C	9	ASN	0	0.030	0.032	7.245	0.135	0.135	0.000	0.000	0.000	0.000
6	C	10	TYR	0	0.001	-0.026	7.330	0.198	0.198	0.000	0.000	0.000	0.000
7	C	11	GLU	-1	-0.834	-0.920	10.764	0.328	0.328	0.000	0.000	0.000	0.000
8	C	12	GLU	-1	-0.981	-0.996	11.777	0.255	0.255	0.000	0.000	0.000	0.000
9	C	13	LEU	0	-0.031	-0.019	12.228	-0.022	-0.022	0.000	0.000	0.000	0.000
10	C	14	GLY	0	0.011	-0.008	14.795	-0.003	-0.003	0.000	0.000	0.000	0.000
11	C	15	LEU	0	-0.045	-0.013	12.691	-0.016	-0.016	0.000	0.000	0.000	0.000
12	C	16	LYS	1	0.864	0.946	16.084	0.036	0.036	0.000	0.000	0.000	0.000
13	C	17	VAL	0	0.032	0.005	16.365	-0.046	-0.046	0.000	0.000	0.000	0.000
14	C	18	GLY	0	0.001	0.011	19.213	0.037	0.037	0.000	0.000	0.000	0.000
15	C	19	LEU	0	-0.030	-0.034	19.753	-0.034	-0.034	0.000	0.000	0.000	0.000
16	C	20	GLU	-1	-0.870	-0.929	23.054	-0.066	-0.066	0.000	0.000	0.000	0.000
17	C	21	ILE	0	-0.019	-0.019	23.233	-0.019	-0.019	0.000	0.000	0.000	0.000
18	C	22	HIS	0	0.005	0.025	27.506	0.002	0.002	0.000	0.000	0.000	0.000
19	C	23	ARG	1	0.863	0.914	28.404	0.098	0.098	0.000	0.000	0.000	0.000
20	C	24	GLN	0	0.039	0.025	32.061	0.007	0.007	0.000	0.000	0.000	0.000
21	C	25	LEU	0	0.002	0.019	35.282	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	26	ASP	-1	-0.990	-1.004	37.466	-0.065	-0.065	0.000	0.000	0.000	0.000
23	C	27	THR	0	0.081	0.034	39.524	0.003	0.003	0.000	0.000	0.000	0.000
24	C	28	LYS	1	0.806	0.941	42.596	0.037	0.037	0.000	0.000	0.000	0.000
25	C	29	LYS	1	0.900	0.953	44.342	0.053	0.053	0.000	0.000	0.000	0.000
26	C	30	LEU	0	-0.037	-0.017	41.771	0.003	0.003	0.000	0.000	0.000	0.000
27	C	31	PHE	0	0.005	-0.012	44.836	0.003	0.003	0.000	0.000	0.000	0.000
28	C	32	SER	0	0.053	0.011	48.464	0.002	0.002	0.000	0.000	0.000	0.000
29	C	33	PRO	0	-0.005	-0.016	49.295	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	34	VAL	0	0.025	0.006	48.591	0.001	0.001	0.000	0.000	0.000	0.000
31	C	35	PRO	0	0.028	0.022	47.318	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	36	SER	0	0.003	0.010	42.303	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	37	GLU	-1	-0.945	-0.980	42.934	-0.058	-0.058	0.000	0.000	0.000	0.000
34	C	38	LEU	0	-0.048	-0.032	40.361	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	39	SER	0	0.018	0.005	44.701	0.001	0.001	0.000	0.000	0.000	0.000
36	C	40	ASP	-1	-0.883	-0.951	45.559	-0.082	-0.082	0.000	0.000	0.000	0.000
37	C	41	LYS	1	0.857	0.936	48.182	0.049	0.049	0.000	0.000	0.000	0.000
38	C	42	VAL	0	-0.017	-0.013	50.720	0.001	0.001	0.000	0.000	0.000	0.000
39	C	43	GLU	-1	-0.845	-0.932	53.155	-0.046	-0.046	0.000	0.000	0.000	0.000
40	C	44	PHE	0	-0.026	0.000	55.886	0.002	0.002	0.000	0.000	0.000	0.000
41	C	45	THR	0	-0.008	-0.011	54.640	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	46	PHE	0	0.024	0.022	53.211	0.002	0.002	0.000	0.000	0.000	0.000
43	C	47	GLN	0	0.008	0.001	55.177	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	48	ARG	1	0.923	0.957	53.841	0.043	0.043	0.000	0.000	0.000	0.000
45	C	49	ARG	1	0.979	0.994	54.192	0.038	0.038	0.000	0.000	0.000	0.000
46	C	50	LEU	0	0.064	0.056	49.301	0.002	0.002	0.000	0.000	0.000	0.000
47	C	51	ARG	1	0.904	0.930	53.191	0.035	0.035	0.000	0.000	0.000	0.000
48	C	52	PRO	0	0.007	0.017	51.392	0.001	0.001	0.000	0.000	0.000	0.000
49	C	53	THR	0	-0.018	-0.010	52.104	0.001	0.001	0.000	0.000	0.000	0.000
50	C	54	MET	0	-0.043	-0.011	52.847	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	55	SER	0	0.025	0.026	51.775	0.000	0.000	0.000	0.000	0.000	0.000
52	C	56	GLU	-1	-0.891	-0.971	51.878	-0.020	-0.020	0.000	0.000	0.000	0.000
53	C	57	LEU	0	-0.031	-0.009	52.987	0.001	0.001	0.000	0.000	0.000	0.000
54	C	58	GLY	0	-0.015	-0.012	56.273	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	59	GLU	-1	-0.946	-0.957	51.494	-0.030	-0.030	0.000	0.000	0.000	0.000
56	C	60	ILE	0	-0.034	-0.022	51.757	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	61	ASP	-1	-0.905	-0.963	45.836	-0.049	-0.049	0.000	0.000	0.000	0.000
58	C	62	PRO	0	0.053	0.018	46.045	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	63	ALA	0	0.081	0.056	43.711	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	64	ALA	0	0.059	0.017	45.669	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	65	LEU	0	-0.018	-0.017	48.088	0.000	0.000	0.000	0.000	0.000	0.000
62	C	66	GLU	-1	-1.001	-1.017	45.279	-0.066	-0.066	0.000	0.000	0.000	0.000
63	C	67	GLU	-1	-0.850	-0.941	46.186	-0.068	-0.068	0.000	0.000	0.000	0.000
64	C	68	PHE	0	-0.020	-0.007	48.965	0.001	0.001	0.000	0.000	0.000	0.000
65	C	69	LYS	1	0.900	0.956	51.526	0.047	0.047	0.000	0.000	0.000	0.000
66	C	70	LYS	1	0.868	0.950	44.672	0.073	0.073	0.000	0.000	0.000	0.000
67	C	71	GLY	0	-0.008	0.004	51.810	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	72	ARG	1	0.805	0.965	45.483	0.070	0.070	0.000	0.000	0.000	0.000
69	C	73	VAL	0	-0.046	-0.004	52.681	0.002	0.002	0.000	0.000	0.000	0.000
70	C	74	TYR	0	0.003	-0.017	48.251	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	75	VAL	0	0.015	0.021	51.417	0.003	0.003	0.000	0.000	0.000	0.000
72	C	76	TYR	0	-0.040	-0.063	48.294	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	77	GLU	-1	-0.811	-0.933	49.078	-0.065	-0.065	0.000	0.000	0.000	0.000
74	C	78	GLY	0	0.059	0.020	50.632	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	79	ASN	0	-0.047	-0.029	51.010	0.003	0.003	0.000	0.000	0.000	0.000
76	C	80	TYR	0	0.024	-0.029	54.375	0.001	0.001	0.000	0.000	0.000	0.000
77	C	81	GLU	-1	-0.933	-0.950	54.682	-0.042	-0.042	0.000	0.000	0.000	0.000
78	C	82	LEU	0	-0.042	0.003	48.996	0.000	0.000	0.000	0.000	0.000	0.000
79	C	83	THR	0	-0.100	-0.055	50.887	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	84	ASP	-1	-0.761	-0.890	52.106	-0.039	-0.039	0.000	0.000	0.000	0.000
81	C	85	LEU	0	0.046	0.006	54.132	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	86	VAL	0	0.028	0.054	50.857	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	87	TYR	0	-0.117	-0.058	46.593	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	88	MET	0	-0.050	-0.037	51.109	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	89	ASP	-1	-0.944	-0.967	53.010	-0.038	-0.038	0.000	0.000	0.000	0.000
86	C	90	GLU	-1	-0.945	-0.963	54.467	-0.033	-0.033	0.000	0.000	0.000	0.000
87	C	91	GLU	-1	-0.953	-0.992	56.506	-0.028	-0.028	0.000	0.000	0.000	0.000
88	C	92	PRO	0	-0.011	0.001	55.354	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	93	PRO	0	0.015	0.017	50.583	0.000	0.000	0.000	0.000	0.000	0.000
90	C	94	ARG	1	0.949	0.961	51.820	0.031	0.031	0.000	0.000	0.000	0.000
91	C	95	GLY	0	-0.025	0.004	48.650	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	96	PRO	0	0.057	0.016	44.481	0.002	0.002	0.000	0.000	0.000	0.000
93	C	97	ASP	-1	-0.828	-0.919	45.219	-0.034	-0.034	0.000	0.000	0.000	0.000
94	C	98	ARG	1	0.926	0.936	44.789	0.028	0.028	0.000	0.000	0.000	0.000
95	C	99	GLU	-1	-0.898	-0.924	42.361	-0.038	-0.038	0.000	0.000	0.000	0.000
96	C	100	ALA	0	0.033	0.004	40.680	0.000	0.000	0.000	0.000	0.000	0.000
97	C	101	LEU	0	-0.010	-0.008	40.007	0.000	0.000	0.000	0.000	0.000	0.000
98	C	102	GLU	-1	-0.913	-0.971	40.420	-0.017	-0.017	0.000	0.000	0.000	0.000
99	C	103	VAL	0	-0.007	-0.001	36.106	0.002	0.002	0.000	0.000	0.000	0.000
100	C	104	ALA	0	0.027	0.019	36.112	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	105	LEU	0	0.008	-0.001	35.689	0.002	0.002	0.000	0.000	0.000	0.000
102	C	106	GLN	0	-0.023	-0.019	34.837	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	107	ILE	0	0.017	0.005	30.764	0.004	0.004	0.000	0.000	0.000	0.000
104	C	108	ALA	0	0.026	-0.007	31.468	0.003	0.003	0.000	0.000	0.000	0.000
105	C	109	TYR	0	0.030	0.010	31.903	0.005	0.005	0.000	0.000	0.000	0.000
106	C	110	LEU	0	-0.060	-0.003	29.612	0.008	0.008	0.000	0.000	0.000	0.000
107	C	111	LEU	0	-0.002	-0.005	26.211	0.001	0.001	0.000	0.000	0.000	0.000
108	C	112	ASN	0	-0.122	-0.068	26.767	0.006	0.006	0.000	0.000	0.000	0.000
109	C	113	ALA	0	0.018	0.007	30.411	0.005	0.005	0.000	0.000	0.000	0.000
110	C	114	LYS	1	0.820	0.908	32.031	-0.032	-0.032	0.000	0.000	0.000	0.000
111	C	115	PRO	0	-0.017	-0.017	35.985	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	116	VAL	0	0.036	0.022	38.466	0.004	0.004	0.000	0.000	0.000	0.000
113	C	117	ASP	-1	-0.905	-0.946	41.136	0.007	0.007	0.000	0.000	0.000	0.000
114	C	118	GLU	-1	-0.866	-0.930	44.675	-0.007	-0.007	0.000	0.000	0.000	0.000
115	C	119	VAL	0	-0.039	-0.010	42.865	0.000	0.000	0.000	0.000	0.000	0.000
116	C	120	TYR	0	-0.012	-0.036	44.683	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	121	TYR	0	-0.004	-0.031	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	122	MET	0	-0.036	-0.019	43.080	0.002	0.002	0.000	0.000	0.000	0.000
119	C	123	ARG	1	0.867	0.944	45.178	0.028	0.028	0.000	0.000	0.000	0.000
120	C	124	LYS	1	0.933	0.973	36.876	0.062	0.062	0.000	0.000	0.000	0.000
121	C	125	ILE	0	-0.027	-0.011	43.402	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	126	VAL	0	-0.046	-0.035	41.829	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	127	ILE	0	-0.028	-0.014	43.694	0.002	0.002	0.000	0.000	0.000	0.000
124	C	128	ASP	-1	-0.966	-0.967	41.294	-0.081	-0.081	0.000	0.000	0.000	0.000
125	C	129	GLY	0	0.090	0.052	44.537	0.000	0.000	0.000	0.000	0.000	0.000
126	C	130	SER	0	0.010	0.021	41.917	0.003	0.003	0.000	0.000	0.000	0.000
127	C	131	ASN	0	0.045	0.014	42.917	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	132	VAL	0	0.007	0.006	46.141	0.001	0.001	0.000	0.000	0.000	0.000
129	C	133	SER	0	0.000	-0.007	49.244	0.001	0.001	0.000	0.000	0.000	0.000
130	C	134	GLY	0	-0.044	-0.008	48.807	0.002	0.002	0.000	0.000	0.000	0.000
131	C	135	PHE	0	0.010	-0.025	45.674	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	136	GLN	0	-0.063	-0.038	38.081	0.000	0.000	0.000	0.000	0.000	0.000
133	C	137	ARG	1	0.878	0.957	43.516	0.041	0.041	0.000	0.000	0.000	0.000
134	C	138	THR	0	-0.020	-0.018	38.468	-0.003	-0.003	0.000	0.000	0.000	0.000
135	C	139	ALA	0	0.034	0.020	40.159	0.004	0.004	0.000	0.000	0.000	0.000
136	C	140	ILE	0	0.033	0.023	36.638	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	141	ILE	0	-0.037	-0.021	37.416	0.002	0.002	0.000	0.000	0.000	0.000
138	C	142	ALA	0	-0.006	-0.002	34.349	0.005	0.005	0.000	0.000	0.000	0.000
139	C	143	THR	0	-0.013	0.000	33.653	-0.003	-0.003	0.000	0.000	0.000	0.000
140	C	144	ASP	-1	-0.903	-0.946	30.878	0.022	0.022	0.000	0.000	0.000	0.000
141	C	145	GLY	0	0.023	0.011	29.571	0.007	0.007	0.000	0.000	0.000	0.000
142	C	146	LYS	1	0.744	0.843	24.878	-0.096	-0.096	0.000	0.000	0.000	0.000
143	C	147	VAL	0	0.034	0.037	20.355	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	148	GLU	-1	-0.793	-0.889	20.843	0.131	0.131	0.000	0.000	0.000	0.000
145	C	149	THR	0	0.000	-0.004	15.098	-0.010	-0.010	0.000	0.000	0.000	0.000
146	C	150	PRO	0	0.018	0.008	12.341	0.018	0.018	0.000	0.000	0.000	0.000
147	C	151	TRP	0	0.033	0.017	8.079	-0.062	-0.062	0.000	0.000	0.000	0.000
148	C	152	GLY	0	-0.036	-0.014	13.997	-0.011	-0.011	0.000	0.000	0.000	0.000
149	C	153	ALA	0	-0.053	-0.033	17.723	-0.024	-0.024	0.000	0.000	0.000	0.000
150	C	154	VAL	0	0.034	0.024	18.588	0.002	0.002	0.000	0.000	0.000	0.000
151	C	155	GLY	0	0.017	0.010	21.501	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	156	ILE	0	-0.016	-0.011	24.452	-0.014	-0.014	0.000	0.000	0.000	0.000
153	C	157	PRO	0	0.004	0.002	27.147	0.004	0.004	0.000	0.000	0.000	0.000
154	C	158	THR	0	-0.028	-0.032	30.358	0.003	0.003	0.000	0.000	0.000	0.000
155	C	159	ILE	0	0.034	0.061	31.137	-0.006	-0.006	0.000	0.000	0.000	0.000
156	C	160	CYS	0	-0.002	-0.007	33.328	0.008	0.008	0.000	0.000	0.000	0.000
157	C	161	LEU	0	0.034	0.045	35.606	-0.005	-0.005	0.000	0.000	0.000	0.000
158	C	162	GLU	-1	-0.869	-0.946	35.727	-0.063	-0.063	0.000	0.000	0.000	0.000
159	C	163	GLU	-1	-0.763	-0.882	39.529	-0.049	-0.049	0.000	0.000	0.000	0.000
160	C	164	ASP	-1	-0.857	-0.922	37.612	-0.091	-0.091	0.000	0.000	0.000	0.000
161	C	165	ALA	0	0.002	-0.015	39.610	0.004	0.004	0.000	0.000	0.000	0.000
162	C	166	ALA	0	0.009	0.007	41.479	-0.003	-0.003	0.000	0.000	0.000	0.000
163	C	167	ARG	1	0.799	0.903	40.706	0.078	0.078	0.000	0.000	0.000	0.000
164	C	168	ILE	0	-0.040	-0.013	40.371	0.004	0.004	0.000	0.000	0.000	0.000
165	C	169	ILE	0	-0.039	-0.019	42.643	-0.005	-0.005	0.000	0.000	0.000	0.000
166	C	170	GLU	-1	-0.860	-0.949	45.093	-0.078	-0.078	0.000	0.000	0.000	0.000
167	C	171	ARG	1	0.910	0.964	38.728	0.103	0.103	0.000	0.000	0.000	0.000
168	C	172	LYS	1	0.918	0.992	46.201	0.064	0.064	0.000	0.000	0.000	0.000
169	C	173	ASP	-1	-0.931	-0.971	49.179	-0.067	-0.067	0.000	0.000	0.000	0.000
170	C	174	LYS	1	0.938	0.896	50.389	0.053	0.053	0.000	0.000	0.000	0.000
171	C	175	GLU	-1	-0.911	-0.975	50.881	-0.055	-0.055	0.000	0.000	0.000	0.000
172	C	176	VAL	0	-0.080	-0.013	45.461	-0.004	-0.004	0.000	0.000	0.000	0.000
173	C	177	ILE	0	0.051	0.020	48.023	0.003	0.003	0.000	0.000	0.000	0.000
174	C	178	TYR	0	-0.024	-0.024	42.994	-0.007	-0.007	0.000	0.000	0.000	0.000
175	C	179	ARG	1	0.814	0.924	45.654	0.077	0.077	0.000	0.000	0.000	0.000
176	C	180	LEU	0	0.039	-0.003	45.828	-0.003	-0.003	0.000	0.000	0.000	0.000
177	C	181	ASP	-1	-0.796	-0.862	44.950	-0.072	-0.072	0.000	0.000	0.000	0.000
178	C	182	ARG	1	0.909	0.937	37.431	0.092	0.092	0.000	0.000	0.000	0.000
179	C	183	LEU	0	-0.087	-0.020	42.593	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	184	GLY	0	0.063	0.011	43.516	0.003	0.003	0.000	0.000	0.000	0.000
181	C	185	ILE	0	-0.073	-0.012	39.335	0.003	0.003	0.000	0.000	0.000	0.000
182	C	186	PRO	0	-0.015	-0.003	39.682	-0.002	-0.002	0.000	0.000	0.000	0.000
183	C	187	LEU	0	-0.011	-0.013	34.860	-0.006	-0.006	0.000	0.000	0.000	0.000
184	C	188	ILE	0	-0.022	-0.002	32.168	0.006	0.006	0.000	0.000	0.000	0.000
185	C	189	GLU	-1	-0.917	-0.983	31.105	-0.078	-0.078	0.000	0.000	0.000	0.000
186	C	190	ILE	0	-0.036	-0.018	27.331	0.011	0.011	0.000	0.000	0.000	0.000
187	C	191	SER	0	0.058	0.047	27.256	-0.010	-0.010	0.000	0.000	0.000	0.000
188	C	192	THR	0	-0.095	-0.048	21.678	0.011	0.011	0.000	0.000	0.000	0.000
189	C	193	THR	0	-0.031	-0.016	23.641	0.002	0.002	0.000	0.000	0.000	0.000
190	C	194	PRO	0	-0.026	-0.035	22.467	-0.005	-0.005	0.000	0.000	0.000	0.000
191	C	195	ASP	-1	-0.840	-0.943	20.174	0.022	0.022	0.000	0.000	0.000	0.000
192	C	196	ILE	0	-0.033	0.010	15.547	0.029	0.029	0.000	0.000	0.000	0.000
193	C	197	HIS	1	0.866	0.936	12.717	-0.285	-0.285	0.000	0.000	0.000	0.000
194	C	198	HIS	0	0.003	-0.018	6.445	-0.050	-0.050	0.000	0.000	0.000	0.000
195	C	199	PRO	0	0.025	0.012	9.579	0.069	0.069	0.000	0.000	0.000	0.000
196	C	200	GLU	-1	-0.862	-0.948	7.574	-0.711	-0.711	0.000	0.000	0.000	0.000
197	C	201	GLN	0	0.011	0.015	10.684	0.024	0.024	0.000	0.000	0.000	0.000
198	C	202	ALA	0	0.027	0.008	13.526	0.013	0.013	0.000	0.000	0.000	0.000
199	C	203	LYS	1	0.889	0.947	12.904	0.497	0.497	0.000	0.000	0.000	0.000
200	C	204	VAL	0	-0.018	-0.004	13.420	0.026	0.026	0.000	0.000	0.000	0.000
201	C	205	VAL	0	0.013	0.009	16.100	0.009	0.009	0.000	0.000	0.000	0.000
202	C	206	ALA	0	0.026	-0.008	18.396	0.002	0.002	0.000	0.000	0.000	0.000
203	C	207	LYS	1	0.913	0.953	17.235	0.154	0.154	0.000	0.000	0.000	0.000
204	C	208	PHE	0	0.000	0.016	19.950	0.009	0.009	0.000	0.000	0.000	0.000
205	C	209	ILE	0	0.051	0.019	21.858	0.004	0.004	0.000	0.000	0.000	0.000
206	C	210	GLY	0	-0.012	0.001	23.269	0.001	0.001	0.000	0.000	0.000	0.000
207	C	211	ASP	-1	-0.905	-0.967	22.349	-0.092	-0.092	0.000	0.000	0.000	0.000
208	C	212	ALA	0	-0.032	-0.012	25.449	0.007	0.007	0.000	0.000	0.000	0.000
209	C	213	LEU	0	-0.016	-0.021	27.419	0.002	0.002	0.000	0.000	0.000	0.000
210	C	214	ARG	1	0.856	0.933	25.129	0.104	0.104	0.000	0.000	0.000	0.000
211	C	215	ALA	0	0.025	0.012	29.464	0.003	0.003	0.000	0.000	0.000	0.000
212	C	216	THR	0	-0.044	-0.041	31.227	0.001	0.001	0.000	0.000	0.000	0.000
213	C	217	LYS	1	0.813	0.918	33.421	0.048	0.048	0.000	0.000	0.000	0.000
214	C	218	LYS	1	0.950	0.993	35.144	0.037	0.037	0.000	0.000	0.000	0.000
215	C	219	VAL	0	0.004	0.021	31.405	0.001	0.001	0.000	0.000	0.000	0.000
216	C	220	LYS	1	0.865	0.954	34.410	0.067	0.067	0.000	0.000	0.000	0.000
217	C	221	ARG	1	0.875	0.925	31.331	0.091	0.091	0.000	0.000	0.000	0.000
218	C	222	GLY	0	0.045	0.015	31.940	0.006	0.006	0.000	0.000	0.000	0.000
219	C	223	LEU	0	0.013	0.005	31.076	-0.008	-0.008	0.000	0.000	0.000	0.000
220	C	224	GLY	0	-0.007	0.015	31.130	-0.007	-0.007	0.000	0.000	0.000	0.000
221	C	225	THR	0	-0.042	-0.032	31.702	0.009	0.009	0.000	0.000	0.000	0.000
222	C	226	ILE	0	0.001	-0.022	26.802	0.009	0.009	0.000	0.000	0.000	0.000
223	C	227	ARG	1	0.912	0.979	28.254	0.104	0.104	0.000	0.000	0.000	0.000
224	C	228	GLN	0	0.065	0.038	21.835	0.008	0.008	0.000	0.000	0.000	0.000
225	C	229	ASP	-1	-0.861	-0.944	24.211	-0.186	-0.186	0.000	0.000	0.000	0.000
226	C	230	LEU	0	0.032	0.016	18.308	0.009	0.009	0.000	0.000	0.000	0.000
227	C	231	ASN	0	-0.048	-0.030	21.744	0.016	0.016	0.000	0.000	0.000	0.000
228	C	232	VAL	0	0.057	0.051	17.018	0.014	0.014	0.000	0.000	0.000	0.000
229	C	233	SER	0	-0.012	-0.014	18.924	0.023	0.023	0.000	0.000	0.000	0.000
230	C	234	ILE	0	0.088	0.070	15.622	-0.023	-0.023	0.000	0.000	0.000	0.000
231	C	235	LYS	1	0.918	0.961	18.422	-0.055	-0.055	0.000	0.000	0.000	0.000
232	C	236	GLY	0	-0.004	0.004	20.377	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	237	GLY	0	-0.018	0.000	21.630	-0.007	-0.007	0.000	0.000	0.000	0.000
234	C	238	ALA	0	-0.008	-0.008	22.565	0.021	0.021	0.000	0.000	0.000	0.000
235	C	239	ARG	1	0.932	0.977	23.120	0.078	0.078	0.000	0.000	0.000	0.000
236	C	240	ILE	0	-0.057	-0.025	22.216	0.005	0.005	0.000	0.000	0.000	0.000
237	C	241	GLU	-1	-0.906	-0.964	23.693	-0.150	-0.150	0.000	0.000	0.000	0.000
238	C	242	ILE	0	0.003	-0.010	20.312	-0.004	-0.004	0.000	0.000	0.000	0.000
239	C	243	LYS	1	0.858	0.946	24.395	0.149	0.149	0.000	0.000	0.000	0.000
240	C	244	GLY	0	-0.002	-0.015	25.474	-0.018	-0.018	0.000	0.000	0.000	0.000
241	C	245	VAL	0	0.001	0.014	19.867	-0.020	-0.020	0.000	0.000	0.000	0.000
242	C	246	GLN	0	-0.016	-0.010	21.539	0.000	0.000	0.000	0.000	0.000	0.000
243	C	247	GLU	-1	-0.842	-0.939	19.643	-0.393	-0.393	0.000	0.000	0.000	0.000
244	C	248	LEU	0	0.015	0.005	17.586	-0.041	-0.041	0.000	0.000	0.000	0.000
245	C	249	ASP	-1	-0.884	-0.938	15.463	-0.433	-0.433	0.000	0.000	0.000	0.000
246	C	250	MET	0	-0.020	0.002	14.702	-0.132	-0.132	0.000	0.000	0.000	0.000
247	C	251	ILE	0	-0.022	-0.005	15.030	-0.067	-0.067	0.000	0.000	0.000	0.000
248	C	252	PRO	0	-0.002	-0.001	10.463	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	253	ILE	0	0.082	0.038	11.947	-0.099	-0.099	0.000	0.000	0.000	0.000
250	C	254	ILE	0	0.011	0.010	12.845	0.004	0.004	0.000	0.000	0.000	0.000
251	C	255	ILE	0	-0.043	-0.015	13.675	0.028	0.028	0.000	0.000	0.000	0.000
252	C	256	GLU	-1	-0.934	-0.971	8.599	-2.314	-2.314	0.000	0.000	0.000	0.000
253	C	257	ARG	1	0.930	0.946	12.250	0.907	0.907	0.000	0.000	0.000	0.000
254	C	258	GLU	-1	-0.782	-0.894	14.606	-0.273	-0.273	0.000	0.000	0.000	0.000
255	C	259	VAL	0	0.016	-0.015	12.113	0.082	0.082	0.000	0.000	0.000	0.000
256	C	260	GLU	-1	-0.913	-0.959	12.883	-0.818	-0.818	0.000	0.000	0.000	0.000
257	C	261	ARG	1	0.777	0.896	14.356	0.378	0.378	0.000	0.000	0.000	0.000
258	C	262	GLN	0	-0.035	-0.041	18.109	0.078	0.078	0.000	0.000	0.000	0.000
259	C	263	LEU	0	-0.004	0.009	12.952	0.062	0.062	0.000	0.000	0.000	0.000
260	C	264	ASN	0	-0.083	-0.060	16.025	0.085	0.085	0.000	0.000	0.000	0.000
261	C	265	LEU	0	0.013	-0.001	18.529	0.048	0.048	0.000	0.000	0.000	0.000
262	C	266	LEU	0	-0.013	0.007	19.329	0.033	0.033	0.000	0.000	0.000	0.000
263	C	267	LYS	1	0.974	0.996	14.197	0.338	0.338	0.000	0.000	0.000	0.000
264	C	268	ILE	0	-0.034	-0.018	21.139	0.021	0.021	0.000	0.000	0.000	0.000
265	C	269	ARG	1	0.834	0.897	24.131	0.103	0.103	0.000	0.000	0.000	0.000
266	C	270	ASP	-1	-0.863	-0.900	22.940	-0.059	-0.059	0.000	0.000	0.000	0.000
267	C	271	GLU	-1	-0.878	-0.934	25.341	-0.055	-0.055	0.000	0.000	0.000	0.000
268	C	272	LEU	0	0.008	0.012	26.937	0.010	0.010	0.000	0.000	0.000	0.000
269	C	273	ARG	1	0.930	0.947	27.941	0.060	0.060	0.000	0.000	0.000	0.000
270	C	274	LYS	1	0.894	0.964	27.500	0.037	0.037	0.000	0.000	0.000	0.000
271	C	275	ARG	1	0.845	0.923	28.828	0.089	0.089	0.000	0.000	0.000	0.000
272	C	276	GLY	0	-0.023	0.009	33.067	0.005	0.005	0.000	0.000	0.000	0.000
273	C	277	VAL	0	0.024	0.013	34.130	0.001	0.001	0.000	0.000	0.000	0.000
274	C	278	LYS	1	0.953	0.972	34.723	0.027	0.027	0.000	0.000	0.000	0.000
275	C	279	PRO	0	0.094	0.039	35.125	0.000	0.000	0.000	0.000	0.000	0.000
276	C	280	LYS	1	0.930	0.963	37.449	0.035	0.035	0.000	0.000	0.000	0.000
277	C	281	ASP	-1	-0.910	-0.968	38.767	-0.043	-0.043	0.000	0.000	0.000	0.000
278	C	282	ILE	0	-0.030	0.002	35.405	-0.001	-0.001	0.000	0.000	0.000	0.000
279	C	283	LYS	1	0.922	0.975	40.000	0.043	0.043	0.000	0.000	0.000	0.000
280	C	284	GLU	-1	-0.938	-0.979	43.102	-0.065	-0.065	0.000	0.000	0.000	0.000
281	C	285	GLU	-1	-0.892	-0.954	44.226	-0.046	-0.046	0.000	0.000	0.000	0.000
282	C	286	PHE	0	-0.012	-0.025	43.806	-0.003	-0.003	0.000	0.000	0.000	0.000
283	C	287	TYR	0	-0.013	0.015	44.858	0.003	0.003	0.000	0.000	0.000	0.000
284	C	288	ASP	-1	-0.841	-0.901	47.043	-0.063	-0.063	0.000	0.000	0.000	0.000
285	C	289	VAL	0	0.006	-0.022	45.723	0.002	0.002	0.000	0.000	0.000	0.000
286	C	290	THR	0	-0.014	-0.030	48.579	-0.003	-0.003	0.000	0.000	0.000	0.000
287	C	291	ASP	-1	-0.785	-0.868	50.077	-0.054	-0.054	0.000	0.000	0.000	0.000
288	C	292	ILE	0	-0.101	-0.015	46.865	0.000	0.000	0.000	0.000	0.000	0.000
289	C	293	PHE	0	0.014	-0.079	43.287	-0.004	-0.004	0.000	0.000	0.000	0.000
290	C	294	GLU	-1	-0.929	-0.964	48.754	-0.054	-0.054	0.000	0.000	0.000	0.000
291	C	295	ASN	0	-0.060	-0.031	51.423	0.000	0.000	0.000	0.000	0.000	0.000
292	C	296	THR	0	-0.033	0.075	45.942	-0.001	-0.001	0.000	0.000	0.000	0.000
293	C	297	LYS	1	0.949	0.970	45.148	0.077	0.077	0.000	0.000	0.000	0.000
294	C	298	SER	0	0.034	0.029	41.425	-0.004	-0.004	0.000	0.000	0.000	0.000
295	C	299	LYS	1	0.933	0.941	43.275	0.099	0.099	0.000	0.000	0.000	0.000
296	C	300	ILE	0	-0.015	-0.007	39.182	0.003	0.003	0.000	0.000	0.000	0.000
297	C	301	ILE	0	0.097	0.049	42.226	0.002	0.002	0.000	0.000	0.000	0.000
298	C	302	ALA	0	0.052	0.041	45.234	0.004	0.004	0.000	0.000	0.000	0.000
299	C	303	ARG	1	0.872	0.929	43.566	0.100	0.100	0.000	0.000	0.000	0.000
300	C	304	VAL	0	-0.016	0.008	45.058	0.003	0.003	0.000	0.000	0.000	0.000
301	C	305	ILE	0	0.084	0.048	48.322	0.002	0.002	0.000	0.000	0.000	0.000
302	C	306	LYS	1	0.948	0.990	51.062	0.067	0.067	0.000	0.000	0.000	0.000
303	C	307	LYS	1	0.860	0.932	49.064	0.080	0.080	0.000	0.000	0.000	0.000
304	C	308	GLY	0	-0.001	0.007	53.288	0.001	0.001	0.000	0.000	0.000	0.000
305	C	309	GLY	0	-0.072	-0.034	49.818	0.000	0.000	0.000	0.000	0.000	0.000
306	C	310	LYS	1	0.905	0.929	49.064	0.059	0.059	0.000	0.000	0.000	0.000
307	C	311	VAL	0	0.015	-0.008	44.320	-0.005	-0.005	0.000	0.000	0.000	0.000
308	C	312	LEU	0	-0.026	-0.002	45.089	0.003	0.003	0.000	0.000	0.000	0.000
309	C	313	ALA	0	-0.017	-0.008	42.449	-0.005	-0.005	0.000	0.000	0.000	0.000
310	C	314	ILE	0	0.042	0.005	39.064	0.003	0.003	0.000	0.000	0.000	0.000
311	C	315	LYS	1	0.941	0.979	40.169	0.050	0.050	0.000	0.000	0.000	0.000
312	C	316	LEU	0	-0.037	-0.018	34.399	0.001	0.001	0.000	0.000	0.000	0.000
313	C	317	PRO	0	0.004	-0.020	36.381	-0.003	-0.003	0.000	0.000	0.000	0.000
314	C	318	LYS	1	0.861	0.912	33.934	0.040	0.040	0.000	0.000	0.000	0.000
315	C	319	PHE	0	0.010	-0.001	30.875	-0.005	-0.005	0.000	0.000	0.000	0.000
316	C	320	ARG	1	0.912	0.983	31.534	0.068	0.068	0.000	0.000	0.000	0.000
317	C	321	GLY	0	0.009	-0.009	29.021	0.003	0.003	0.000	0.000	0.000	0.000
318	C	322	LEU	0	-0.079	-0.040	25.907	-0.013	-0.013	0.000	0.000	0.000	0.000
319	C	323	ILE	0	-0.007	0.007	26.710	-0.016	-0.016	0.000	0.000	0.000	0.000
320	C	324	GLY	0	-0.010	-0.020	27.278	-0.015	-0.015	0.000	0.000	0.000	0.000
321	C	325	ARG	1	0.927	0.979	21.161	0.153	0.153	0.000	0.000	0.000	0.000
322	C	326	GLU	-1	-0.875	-0.928	18.561	-0.439	-0.439	0.000	0.000	0.000	0.000
323	C	327	ILE	0	-0.064	-0.042	19.202	0.004	0.004	0.000	0.000	0.000	0.000
324	C	328	GLN	0	0.036	0.010	16.902	-0.002	-0.002	0.000	0.000	0.000	0.000
325	C	329	PRO	0	0.063	0.031	14.412	0.064	0.064	0.000	0.000	0.000	0.000
326	C	330	GLY	0	-0.015	0.001	17.485	0.016	0.016	0.000	0.000	0.000	0.000
327	C	331	ARG	1	0.787	0.899	20.868	0.357	0.357	0.000	0.000	0.000	0.000
328	C	332	ARG	1	0.997	0.990	21.734	0.250	0.250	0.000	0.000	0.000	0.000
329	C	333	LEU	0	0.050	0.050	24.269	0.004	0.004	0.000	0.000	0.000	0.000
330	C	334	GLY	0	0.040	0.004	26.059	0.010	0.010	0.000	0.000	0.000	0.000
331	C	335	THR	0	-0.063	-0.039	25.900	0.003	0.003	0.000	0.000	0.000	0.000
332	C	336	GLU	-1	-0.760	-0.866	24.849	-0.246	-0.246	0.000	0.000	0.000	0.000
333	C	337	PHE	0	-0.042	-0.026	28.258	0.012	0.012	0.000	0.000	0.000	0.000
334	C	338	ALA	0	0.018	-0.002	31.187	0.008	0.008	0.000	0.000	0.000	0.000
335	C	339	ASP	-1	-0.804	-0.903	27.982	-0.215	-0.215	0.000	0.000	0.000	0.000
336	C	340	ARG	1	0.781	0.874	30.302	0.146	0.146	0.000	0.000	0.000	0.000
337	C	341	ALA	0	0.035	0.017	33.699	0.009	0.009	0.000	0.000	0.000	0.000
338	C	342	LYS	1	0.986	1.007	32.538	0.180	0.180	0.000	0.000	0.000	0.000
339	C	343	LYS	1	0.868	0.958	36.488	0.096	0.096	0.000	0.000	0.000	0.000
340	C	344	TYR	0	-0.059	-0.045	38.671	0.006	0.006	0.000	0.000	0.000	0.000
341	C	345	VAL	0	-0.043	-0.041	39.005	0.005	0.005	0.000	0.000	0.000	0.000
342	C	346	PRO	0	-0.041	-0.021	38.012	-0.006	-0.006	0.000	0.000	0.000	0.000
343	C	347	GLY	0	0.018	0.026	35.780	-0.009	-0.009	0.000	0.000	0.000	0.000
344	C	348	ILE	0	-0.027	-0.011	33.200	0.008	0.008	0.000	0.000	0.000	0.000
345	C	349	PHE	0	0.023	0.017	35.486	-0.006	-0.006	0.000	0.000	0.000	0.000
346	C	350	HIS	0	0.030	0.014	30.059	0.016	0.016	0.000	0.000	0.000	0.000
347	C	351	ILE	0	0.012	0.003	34.059	-0.003	-0.003	0.000	0.000	0.000	0.000
348	C	352	ASP	-1	-0.762	-0.870	29.843	-0.130	-0.130	0.000	0.000	0.000	0.000
349	C	353	GLU	-1	-0.952	-0.967	30.981	-0.161	-0.161	0.000	0.000	0.000	0.000
350	C	354	LEU	0	-0.037	-0.014	32.066	0.000	0.000	0.000	0.000	0.000	0.000
351	C	355	PRO	0	0.009	-0.010	35.507	0.004	0.004	0.000	0.000	0.000	0.000
352	C	356	ASN	0	0.041	0.013	33.139	-0.008	-0.008	0.000	0.000	0.000	0.000
353	C	357	TYR	0	-0.044	-0.003	32.138	0.006	0.006	0.000	0.000	0.000	0.000
354	C	358	GLY	0	-0.041	-0.029	38.083	0.004	0.004	0.000	0.000	0.000	0.000
355	C	359	ILE	0	-0.042	-0.006	39.564	0.005	0.005	0.000	0.000	0.000	0.000
356	C	360	SER	0	0.023	0.008	40.548	-0.003	-0.003	0.000	0.000	0.000	0.000
357	C	361	GLN	0	0.104	0.020	38.277	0.001	0.001	0.000	0.000	0.000	0.000
358	C	362	GLU	-1	-0.924	-0.945	42.316	-0.063	-0.063	0.000	0.000	0.000	0.000
359	C	363	GLU	-1	-0.774	-0.913	43.915	-0.079	-0.079	0.000	0.000	0.000	0.000
360	C	364	VAL	0	0.002	-0.001	39.130	0.001	0.001	0.000	0.000	0.000	0.000
361	C	365	ASN	0	-0.050	-0.037	41.911	0.005	0.005	0.000	0.000	0.000	0.000
362	C	366	LYS	1	0.985	0.986	44.108	0.053	0.053	0.000	0.000	0.000	0.000
363	C	367	VAL	0	-0.006	-0.003	42.454	0.003	0.003	0.000	0.000	0.000	0.000
364	C	368	ILE	0	-0.017	-0.020	39.588	0.001	0.001	0.000	0.000	0.000	0.000
365	C	369	GLU	-1	-0.945	-0.960	43.243	-0.046	-0.046	0.000	0.000	0.000	0.000
366	C	370	ARG	1	0.840	0.923	46.862	0.055	0.055	0.000	0.000	0.000	0.000
367	C	371	LEU	0	-0.007	-0.015	42.448	0.001	0.001	0.000	0.000	0.000	0.000
368	C	372	ASN	0	-0.103	-0.047	45.163	0.001	0.001	0.000	0.000	0.000	0.000
369	C	373	LEU	0	-0.039	-0.017	39.385	0.000	0.000	0.000	0.000	0.000	0.000
370	C	374	SER	0	0.013	-0.013	39.484	0.004	0.004	0.000	0.000	0.000	0.000
371	C	375	GLU	-1	-0.933	-0.993	37.075	-0.053	-0.053	0.000	0.000	0.000	0.000
372	C	376	GLU	-1	-0.908	-0.959	34.105	-0.058	-0.058	0.000	0.000	0.000	0.000
373	C	377	ASP	-1	-0.861	-0.891	34.846	-0.065	-0.065	0.000	0.000	0.000	0.000
374	C	378	ALA	0	0.009	0.007	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
375	C	379	PHE	0	0.050	0.013	36.627	0.004	0.004	0.000	0.000	0.000	0.000
376	C	380	VAL	0	-0.027	-0.024	35.111	-0.008	-0.008	0.000	0.000	0.000	0.000
377	C	381	LEU	0	-0.040	-0.017	37.788	0.005	0.005	0.000	0.000	0.000	0.000
378	C	382	VAL	0	0.050	0.014	39.033	-0.007	-0.007	0.000	0.000	0.000	0.000
379	C	383	ALA	0	-0.006	0.015	41.496	0.005	0.005	0.000	0.000	0.000	0.000
380	C	384	ALA	0	-0.035	-0.029	44.077	-0.004	-0.004	0.000	0.000	0.000	0.000
381	C	385	GLU	-1	-0.834	-0.906	46.200	-0.063	-0.063	0.000	0.000	0.000	0.000
382	C	386	GLU	-1	-0.865	-0.948	48.026	-0.058	-0.058	0.000	0.000	0.000	0.000
383	C	387	GLU	-1	-0.818	-0.917	48.419	-0.062	-0.062	0.000	0.000	0.000	0.000
384	C	388	LYS	1	0.897	0.953	45.159	0.076	0.076	0.000	0.000	0.000	0.000
385	C	389	ALA	0	0.014	-0.007	43.932	-0.004	-0.004	0.000	0.000	0.000	0.000
386	C	390	LYS	1	0.970	1.003	43.422	0.055	0.055	0.000	0.000	0.000	0.000
387	C	391	ASN	0	-0.019	-0.024	43.482	-0.001	-0.001	0.000	0.000	0.000	0.000
388	C	392	ALA	0	0.014	0.015	39.762	-0.003	-0.003	0.000	0.000	0.000	0.000
389	C	393	LEU	0	0.021	0.007	39.057	-0.005	-0.005	0.000	0.000	0.000	0.000
390	C	394	ARG	1	0.899	0.974	39.920	0.067	0.067	0.000	0.000	0.000	0.000
391	C	395	GLU	-1	-0.908	-0.967	37.043	-0.102	-0.102	0.000	0.000	0.000	0.000
392	C	396	VAL	0	-0.043	-0.014	34.598	-0.006	-0.006	0.000	0.000	0.000	0.000
393	C	397	ILE	0	0.002	0.016	35.162	-0.003	-0.003	0.000	0.000	0.000	0.000
394	C	398	LYS	1	0.898	0.952	35.127	0.100	0.100	0.000	0.000	0.000	0.000
395	C	399	ARG	1	0.930	0.983	25.860	0.169	0.169	0.000	0.000	0.000	0.000
396	C	400	ALA	0	0.019	-0.001	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
397	C	401	ARG	1	0.844	0.910	32.725	0.071	0.071	0.000	0.000	0.000	0.000
398	C	402	GLU	-1	-0.754	-0.864	30.759	-0.114	-0.114	0.000	0.000	0.000	0.000
399	C	403	ALA	0	-0.081	-0.040	28.453	-0.003	-0.003	0.000	0.000	0.000	0.000
400	C	404	ILE	0	-0.045	-0.015	28.305	-0.002	-0.002	0.000	0.000	0.000	0.000
401	C	405	GLU	-1	-0.984	-0.986	29.994	-0.070	-0.070	0.000	0.000	0.000	0.000
402	C	406	GLY	0	-0.003	-0.034	26.316	0.007	0.007	0.000	0.000	0.000	0.000
403	C	407	VAL	0	-0.037	0.002	22.130	-0.014	-0.014	0.000	0.000	0.000	0.000
404	C	408	PRO	0	-0.009	-0.004	25.469	0.009	0.009	0.000	0.000	0.000	0.000
405	C	409	GLU	-1	-0.902	-0.942	27.180	-0.108	-0.108	0.000	0.000	0.000	0.000
406	C	410	GLU	-1	-0.920	-0.987	26.862	-0.182	-0.182	0.000	0.000	0.000	0.000
407	C	411	THR	0	-0.014	-0.030	27.624	-0.006	-0.006	0.000	0.000	0.000	0.000
408	C	412	ARG	1	0.813	0.961	22.997	0.276	0.276	0.000	0.000	0.000	0.000
409	C	413	ARG	1	0.932	0.969	26.271	0.238	0.238	0.000	0.000	0.000	0.000
410	C	414	ALA	0	0.044	0.022	21.804	-0.019	-0.019	0.000	0.000	0.000	0.000
411	C	415	LEU	0	-0.061	-0.026	21.892	0.033	0.033	0.000	0.000	0.000	0.000
412	C	416	PRO	0	0.001	-0.006	21.015	-0.033	-0.033	0.000	0.000	0.000	0.000
413	C	417	ASP	-1	-0.875	-0.930	19.081	-0.452	-0.452	0.000	0.000	0.000	0.000
414	C	418	GLY	0	0.059	0.044	16.535	-0.097	-0.097	0.000	0.000	0.000	0.000
415	C	419	ASN	0	-0.023	-0.015	17.393	-0.073	-0.073	0.000	0.000	0.000	0.000
416	C	420	THR	0	0.012	-0.005	19.451	0.019	0.019	0.000	0.000	0.000	0.000
417	C	421	GLU	-1	-0.966	-0.987	22.433	-0.231	-0.231	0.000	0.000	0.000	0.000
418	C	422	TYR	0	-0.001	-0.013	25.960	0.012	0.012	0.000	0.000	0.000	0.000
419	C	423	MET	0	-0.040	0.000	28.522	0.008	0.008	0.000	0.000	0.000	0.000
420	C	424	ARG	1	0.944	0.954	30.984	0.146	0.146	0.000	0.000	0.000	0.000
421	C	425	PRO	0	-0.022	-0.007	31.663	-0.008	-0.008	0.000	0.000	0.000	0.000
422	C	426	LEU	0	0.025	0.008	28.826	0.000	0.000	0.000	0.000	0.000	0.000
423	C	427	PRO	0	0.006	0.007	32.452	0.008	0.008	0.000	0.000	0.000	0.000
424	C	428	GLY	0	-0.001	0.010	35.268	0.002	0.002	0.000	0.000	0.000	0.000
425	C	429	LYS	1	0.944	0.957	34.389	0.057	0.057	0.000	0.000	0.000	0.000
426	C	430	ALA	0	0.043	0.030	38.530	0.000	0.000	0.000	0.000	0.000	0.000
427	C	431	ARG	1	0.969	0.989	40.508	0.042	0.042	0.000	0.000	0.000	0.000
428	C	432	MET	0	0.023	-0.003	38.999	-0.002	-0.002	0.000	0.000	0.000	0.000
429	C	433	TYR	0	-0.030	-0.020	44.772	0.003	0.003	0.000	0.000	0.000	0.000
430	C	434	PRO	0	0.027	0.008	47.972	-0.002	-0.002	0.000	0.000	0.000	0.000
431	C	435	GLU	-1	-0.764	-0.857	48.179	-0.032	-0.032	0.000	0.000	0.000	0.000
432	C	436	THR	0	-0.015	-0.041	49.953	0.001	0.001	0.000	0.000	0.000	0.000
433	C	437	ASP	-1	-0.934	-0.947	52.837	-0.026	-0.026	0.000	0.000	0.000	0.000
434	C	438	ILE	0	-0.119	-0.034	49.055	0.000	0.000	0.000	0.000	0.000	0.000
435	C	439	PRO	0	-0.031	-0.016	51.498	0.001	0.001	0.000	0.000	0.000	0.000
436	C	440	PRO	0	0.020	0.016	49.638	-0.001	-0.001	0.000	0.000	0.000	0.000
437	C	441	LEU	0	0.013	0.005	46.623	0.000	0.000	0.000	0.000	0.000	0.000
438	C	442	ARG	1	0.908	0.971	47.029	0.000	0.000	0.000	0.000	0.000	0.000
439	C	443	ILE	0	-0.019	-0.010	42.587	-0.001	-0.001	0.000	0.000	0.000	0.000
440	C	444	PRO	0	-0.025	-0.013	46.527	0.003	0.003	0.000	0.000	0.000	0.000
441	C	445	ASP	-1	-0.858	-0.940	45.794	0.009	0.009	0.000	0.000	0.000	0.000
442	C	446	ASP	-1	-0.938	-0.981	45.717	0.001	0.001	0.000	0.000	0.000	0.000
443	C	447	LEU	0	0.019	0.017	44.317	0.000	0.000	0.000	0.000	0.000	0.000
444	C	448	LYS	1	0.900	0.943	41.528	-0.005	-0.005	0.000	0.000	0.000	0.000
445	C	449	LYS	1	0.855	0.936	41.198	-0.012	-0.012	0.000	0.000	0.000	0.000
446	C	450	LYS	1	0.948	0.968	42.230	0.006	0.006	0.000	0.000	0.000	0.000
447	C	451	ILE	0	-0.006	0.006	38.812	-0.002	-0.002	0.000	0.000	0.000	0.000
448	C	452	LYS	1	0.907	0.943	36.085	-0.024	-0.024	0.000	0.000	0.000	0.000
449	C	453	GLU	-1	-0.897	-0.945	37.327	0.016	0.016	0.000	0.000	0.000	0.000
450	C	454	ASN	0	-0.090	-0.036	38.617	0.002	0.002	0.000	0.000	0.000	0.000
451	C	455	LEU	0	-0.045	-0.010	33.392	-0.005	-0.005	0.000	0.000	0.000	0.000
452	C	456	PRO	0	0.008	0.005	33.174	0.002	0.002	0.000	0.000	0.000	0.000
453	C	457	GLU	-1	-0.886	-0.947	31.001	-0.012	-0.012	0.000	0.000	0.000	0.000
454	C	458	LEU	0	0.017	-0.008	24.919	-0.007	-0.007	0.000	0.000	0.000	0.000
455	C	459	PRO	0	0.035	0.007	25.563	0.003	0.003	0.000	0.000	0.000	0.000
456	C	460	GLN	0	0.043	0.006	20.853	-0.008	-0.008	0.000	0.000	0.000	0.000
457	C	461	ALA	0	0.023	0.020	24.413	0.006	0.006	0.000	0.000	0.000	0.000
458	C	462	LYS	1	0.912	0.987	26.713	0.043	0.043	0.000	0.000	0.000	0.000
459	C	463	VAL	0	-0.039	-0.008	23.858	0.004	0.004	0.000	0.000	0.000	0.000
460	C	464	GLU	-1	-0.951	-0.996	22.643	0.029	0.029	0.000	0.000	0.000	0.000
461	C	465	ARG	1	0.932	0.977	26.075	0.017	0.017	0.000	0.000	0.000	0.000
462	C	466	TYR	0	-0.103	-0.087	29.201	0.000	0.000	0.000	0.000	0.000	0.000
463	C	467	VAL	0	0.027	0.009	25.497	0.001	0.001	0.000	0.000	0.000	0.000
464	C	468	LYS	1	0.894	0.947	27.493	-0.043	-0.043	0.000	0.000	0.000	0.000
465	C	469	GLU	-1	-0.925	-0.975	30.398	0.004	0.004	0.000	0.000	0.000	0.000
466	C	470	TYR	0	-0.012	0.001	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
467	C	471	LYS	1	0.872	0.954	31.629	-0.014	-0.014	0.000	0.000	0.000	0.000
468	C	472	LEU	0	-0.020	0.015	30.508	-0.002	-0.002	0.000	0.000	0.000	0.000
469	C	473	ASP	-1	-0.797	-0.895	26.925	-0.067	-0.067	0.000	0.000	0.000	0.000
470	C	474	ARG	1	1.001	0.992	19.469	0.011	0.011	0.000	0.000	0.000	0.000
471	C	475	SER	0	-0.038	-0.022	24.402	-0.006	-0.006	0.000	0.000	0.000	0.000
472	C	476	LEU	0	-0.015	-0.011	25.309	-0.006	-0.006	0.000	0.000	0.000	0.000
473	C	477	ALA	0	0.051	0.013	26.425	-0.001	-0.001	0.000	0.000	0.000	0.000
474	C	478	GLN	0	-0.024	-0.037	21.764	0.023	0.023	0.000	0.000	0.000	0.000
475	C	479	THR	0	0.014	0.023	25.151	-0.007	-0.007	0.000	0.000	0.000	0.000
476	C	480	LEU	0	-0.062	-0.025	26.892	-0.001	-0.001	0.000	0.000	0.000	0.000
477	C	481	VAL	0	0.021	0.005	26.046	0.001	0.001	0.000	0.000	0.000	0.000
478	C	482	ASP	-1	-0.912	-0.938	22.936	-0.148	-0.148	0.000	0.000	0.000	0.000
479	C	483	ASP	-1	-0.833	-0.884	25.708	-0.155	-0.155	0.000	0.000	0.000	0.000
480	C	484	GLU	-1	-0.909	-0.946	28.878	-0.089	-0.089	0.000	0.000	0.000	0.000
481	C	485	ARG	1	0.800	0.895	29.805	0.117	0.117	0.000	0.000	0.000	0.000
482	C	486	ASP	-1	-0.890	-0.958	30.552	-0.062	-0.062	0.000	0.000	0.000	0.000
483	C	487	GLU	-1	-0.828	-0.917	32.616	-0.048	-0.048	0.000	0.000	0.000	0.000
484	C	488	LEU	0	0.015	-0.004	35.834	0.004	0.004	0.000	0.000	0.000	0.000
485	C	489	PHE	0	-0.046	-0.017	33.800	0.004	0.004	0.000	0.000	0.000	0.000
486	C	490	GLU	-1	-0.823	-0.912	34.772	-0.026	-0.026	0.000	0.000	0.000	0.000
487	C	491	GLU	-1	-0.939	-0.955	37.484	-0.037	-0.037	0.000	0.000	0.000	0.000
488	C	492	LEU	0	-0.065	-0.043	38.745	0.003	0.003	0.000	0.000	0.000	0.000
489	C	493	VAL	0	0.026	0.010	37.805	0.003	0.003	0.000	0.000	0.000	0.000
490	C	494	SER	0	0.025	0.021	40.976	0.004	0.004	0.000	0.000	0.000	0.000
491	C	495	MET	0	-0.106	-0.044	42.938	0.003	0.003	0.000	0.000	0.000	0.000
492	C	496	GLY	0	-0.020	-0.006	44.339	0.001	0.001	0.000	0.000	0.000	0.000
493	C	497	VAL	0	-0.053	-0.025	43.633	0.000	0.000	0.000	0.000	0.000	0.000
494	C	498	LYS	1	0.919	0.929	40.819	0.039	0.039	0.000	0.000	0.000	0.000
495	C	499	PRO	0	-0.012	0.017	39.954	-0.002	-0.002	0.000	0.000	0.000	0.000
496	C	500	SER	0	0.105	0.053	34.939	0.000	0.000	0.000	0.000	0.000	0.000
497	C	501	LEU	0	0.039	0.047	33.932	-0.006	-0.006	0.000	0.000	0.000	0.000
498	C	502	ALA	0	0.021	0.016	36.247	-0.005	-0.005	0.000	0.000	0.000	0.000
499	C	503	ALA	0	0.037	0.009	37.750	-0.004	-0.004	0.000	0.000	0.000	0.000
500	C	504	SER	0	0.013	-0.024	32.580	-0.004	-0.004	0.000	0.000	0.000	0.000
501	C	505	ILE	0	0.016	0.000	33.783	-0.006	-0.006	0.000	0.000	0.000	0.000
502	C	506	LEU	0	-0.059	-0.028	34.910	-0.005	-0.005	0.000	0.000	0.000	0.000
503	C	507	VAL	0	-0.033	-0.025	33.897	-0.003	-0.003	0.000	0.000	0.000	0.000
504	C	508	VAL	0	0.007	-0.001	29.982	-0.003	-0.003	0.000	0.000	0.000	0.000
505	C	509	VAL	0	-0.036	-0.001	31.175	-0.008	-0.008	0.000	0.000	0.000	0.000
506	C	510	LEU	0	-0.017	0.001	33.337	-0.002	-0.002	0.000	0.000	0.000	0.000
507	C	511	LYS	1	0.885	0.966	36.845	0.066	0.066	0.000	0.000	0.000	0.000
508	C	512	GLY	0	0.009	0.008	33.812	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:5:THR)