FMO DATABASE

FMODB ID: MVY7Z

Calculation Name: 1SZQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SZQ

Chain ID: A

ChEMBL ID:

UniProt ID: P77243

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	473
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9199710.694639
FMO2-HF: Nuclear repulsion	9013607.923398
FMO2-HF: Total energy	-186102.771241
FMO2-MP2: Total energy	-186643.911036

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:11:GLU)

Summations of interaction energy for fragment #1(A:11:GLU)

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.
84.99	88.664	0.452	-1.619	-2.507	0.007

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.952 / q_NPA : -0.993

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	13	ASP	-1	-0.734	-0.836	3.778	31.063	32.767	-0.010	-0.823	-0.872	0.003
4	A	14	ARG	1	0.835	0.898	6.135	-21.806	-21.806	0.000	0.000	0.000	0.000
5	A	15	GLU	-1	-0.779	-0.866	7.566	22.757	22.757	0.000	0.000	0.000	0.000
6	A	16	ILE	0	-0.018	-0.015	8.127	-1.772	-1.772	0.000	0.000	0.000	0.000
7	A	17	VAL	0	0.016	-0.005	5.254	-1.141	-1.141	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.833	-0.887	8.619	18.696	18.696	0.000	0.000	0.000	0.000
9	A	19	ILE	0	-0.047	-0.025	11.744	-1.409	-1.409	0.000	0.000	0.000	0.000
10	A	20	VAL	0	0.009	-0.005	11.025	-1.303	-1.303	0.000	0.000	0.000	0.000
11	A	21	ASP	-1	-0.773	-0.852	10.724	21.948	21.948	0.000	0.000	0.000	0.000
12	A	22	TYR	0	-0.072	-0.049	13.623	-1.279	-1.279	0.000	0.000	0.000	0.000
13	A	23	VAL	0	-0.012	-0.031	15.934	-1.031	-1.031	0.000	0.000	0.000	0.000
14	A	24	MET	0	-0.005	0.019	14.126	0.078	0.078	0.000	0.000	0.000	0.000
15	A	25	ASN	0	-0.083	-0.045	14.950	-0.843	-0.843	0.000	0.000	0.000	0.000
16	A	26	TYR	0	-0.035	0.004	18.924	-0.605	-0.605	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.884	-0.940	20.707	11.338	11.338	0.000	0.000	0.000	0.000
18	A	28	ILE	0	-0.035	-0.015	24.423	-0.185	-0.185	0.000	0.000	0.000	0.000
19	A	29	SER	0	0.001	-0.002	26.702	-0.211	-0.211	0.000	0.000	0.000	0.000
20	A	30	SER	0	-0.035	-0.043	29.391	-0.406	-0.406	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.941	0.954	31.363	-8.032	-8.032	0.000	0.000	0.000	0.000
22	A	32	VAL	0	0.084	0.042	34.200	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	33	ALA	0	0.029	0.035	29.922	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	34	TYR	0	-0.004	-0.035	28.866	-0.087	-0.087	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.849	-0.905	33.439	7.771	7.771	0.000	0.000	0.000	0.000
26	A	36	THR	0	-0.028	-0.030	34.078	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	37	ALA	0	0.034	0.008	31.772	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	38	HIS	0	-0.064	-0.039	33.642	0.027	0.027	0.000	0.000	0.000	0.000
29	A	39	TYR	0	0.031	0.001	36.802	-0.129	-0.129	0.000	0.000	0.000	0.000
30	A	40	CYS	0	-0.011	-0.002	34.014	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.033	0.017	34.113	0.051	0.051	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.002	-0.012	36.300	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	43	ASP	-1	-0.824	-0.894	38.612	7.566	7.566	0.000	0.000	0.000	0.000
34	A	44	THR	0	0.003	-0.009	33.950	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.027	-0.017	36.683	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.021	0.008	38.984	-0.122	-0.122	0.000	0.000	0.000	0.000
37	A	47	CYS	0	-0.043	-0.022	39.121	-0.199	-0.199	0.000	0.000	0.000	0.000
38	A	48	GLY	0	0.010	0.009	39.406	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.030	-0.024	40.102	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	50	GLU	-1	-0.813	-0.901	43.557	6.701	6.701	0.000	0.000	0.000	0.000
41	A	51	ALA	0	0.044	0.018	41.237	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.002	0.016	41.994	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.890	-0.923	44.581	6.288	6.288	0.000	0.000	0.000	0.000
44	A	54	TYR	0	0.015	0.013	44.732	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	55	PRO	0	0.022	-0.005	45.060	0.173	0.173	0.000	0.000	0.000	0.000
46	A	56	ALA	0	-0.043	-0.024	43.953	0.100	0.100	0.000	0.000	0.000	0.000
47	A	57	CYS	0	-0.009	0.008	39.476	0.216	0.216	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.944	0.944	40.855	-6.551	-6.551	0.000	0.000	0.000	0.000
49	A	59	LYS	1	0.873	0.952	41.439	-7.525	-7.525	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.054	-0.032	37.214	0.023	0.023	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.055	0.005	37.556	0.223	0.223	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.039	0.020	38.790	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	63	PRO	0	-0.021	-0.030	37.049	0.246	0.246	0.000	0.000	0.000	0.000
54	A	64	ILE	0	0.037	0.022	32.676	-0.132	-0.132	0.000	0.000	0.000	0.000
55	A	65	VAL	0	0.021	0.010	37.365	-0.167	-0.167	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.003	0.006	40.196	0.008	0.008	0.000	0.000	0.000	0.000
57	A	67	GLY	0	0.023	0.015	43.220	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	68	THR	0	-0.064	-0.043	37.078	0.039	0.039	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.010	-0.003	40.099	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.004	-0.001	34.102	0.131	0.131	0.000	0.000	0.000	0.000
61	A	71	PRO	0	0.000	-0.006	35.593	-0.134	-0.134	0.000	0.000	0.000	0.000
62	A	72	ASN	0	-0.043	-0.032	34.732	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	73	GLY	0	0.015	0.019	34.801	0.241	0.241	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.025	-0.019	31.937	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.806	0.904	35.247	-7.771	-7.771	0.000	0.000	0.000	0.000
66	A	76	VAL	0	-0.005	-0.001	35.894	0.070	0.070	0.000	0.000	0.000	0.000
67	A	77	PRO	0	0.016	0.001	37.200	-0.235	-0.235	0.000	0.000	0.000	0.000
68	A	78	GLY	0	0.058	0.017	40.200	0.025	0.025	0.000	0.000	0.000	0.000
69	A	79	THR	0	-0.066	-0.031	41.200	-0.095	-0.095	0.000	0.000	0.000	0.000
70	A	80	GLN	0	0.023	0.004	43.748	0.060	0.060	0.000	0.000	0.000	0.000
71	A	81	PHE	0	-0.002	0.000	39.416	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	82	GLN	0	0.048	0.017	38.436	0.082	0.082	0.000	0.000	0.000	0.000
73	A	83	LEU	0	-0.030	0.001	34.710	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	84	ASP	-1	-0.791	-0.884	30.348	10.019	10.019	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.053	0.012	27.445	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	86	VAL	0	0.027	0.019	25.511	0.055	0.055	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.013	0.029	28.135	0.212	0.212	0.000	0.000	0.000	0.000
78	A	88	ALA	0	-0.026	-0.024	31.635	-0.236	-0.236	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.013	0.015	28.126	-0.182	-0.182	0.000	0.000	0.000	0.000
80	A	90	PHE	0	-0.025	0.006	30.155	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	91	ASN	0	-0.008	-0.014	31.482	-0.438	-0.438	0.000	0.000	0.000	0.000
82	A	92	ILE	0	0.033	0.013	32.791	-0.180	-0.180	0.000	0.000	0.000	0.000
83	A	93	GLY	0	0.063	0.020	31.501	-0.124	-0.124	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.040	-0.026	32.455	-0.086	-0.086	0.000	0.000	0.000	0.000
85	A	95	MET	0	-0.065	-0.027	34.999	-0.171	-0.171	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.046	-0.020	32.161	-0.157	-0.157	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.805	0.935	32.262	-9.234	-9.234	0.000	0.000	0.000	0.000
88	A	98	TRP	0	-0.020	-0.018	35.981	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	99	LEU	0	0.006	-0.011	38.788	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.818	-0.876	37.033	8.404	8.404	0.000	0.000	0.000	0.000
91	A	101	PHE	0	0.032	0.035	39.383	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	102	ASN	0	0.068	0.020	33.907	-0.232	-0.232	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.735	-0.832	32.974	9.275	9.275	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.056	-0.028	33.691	0.150	0.150	0.000	0.000	0.000	0.000
95	A	105	TRP	0	0.022	0.014	26.614	-0.220	-0.220	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.004	0.016	30.815	0.222	0.222	0.000	0.000	0.000	0.000
97	A	107	ALA	0	0.032	0.014	27.758	0.026	0.026	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.010	0.029	26.134	-0.206	-0.206	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.797	-0.902	25.884	11.044	11.044	0.000	0.000	0.000	0.000
100	A	110	TRP	0	-0.011	-0.005	28.080	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	111	GLY	0	0.023	0.000	29.265	0.324	0.324	0.000	0.000	0.000	0.000
102	A	112	HIS	1	0.782	0.855	30.288	-9.219	-9.219	0.000	0.000	0.000	0.000
103	A	113	PRO	0	0.064	0.051	27.251	0.078	0.078	0.000	0.000	0.000	0.000
104	A	114	SER	0	0.031	-0.008	28.673	0.213	0.213	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.807	-0.942	29.146	9.652	9.652	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.037	-0.027	24.498	0.462	0.462	0.000	0.000	0.000	0.000
107	A	117	LEU	0	0.005	0.005	27.263	0.174	0.174	0.000	0.000	0.000	0.000
108	A	118	GLY	0	0.013	0.002	29.830	-0.147	-0.147	0.000	0.000	0.000	0.000
109	A	119	GLY	0	0.056	0.010	26.059	-0.109	-0.109	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.030	0.004	25.522	0.107	0.107	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.047	0.014	27.340	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	122	ALA	0	-0.021	0.012	29.190	-0.171	-0.171	0.000	0.000	0.000	0.000
113	A	123	THR	0	0.012	-0.012	24.458	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	124	ALA	0	0.046	0.017	27.687	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	125	ASP	-1	-0.780	-0.880	29.451	8.457	8.457	0.000	0.000	0.000	0.000
116	A	126	TRP	0	0.010	0.001	25.925	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	127	LEU	0	0.002	0.003	25.330	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.021	-0.014	29.842	-0.162	-0.162	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.769	0.842	32.966	-8.467	-8.467	0.000	0.000	0.000	0.000
120	A	130	ASN	0	0.006	0.010	29.996	-0.459	-0.459	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.016	0.006	31.617	-0.134	-0.134	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.024	0.011	33.286	-0.182	-0.182	0.000	0.000	0.000	0.000
123	A	133	ALA	0	-0.027	0.003	36.235	-0.180	-0.180	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.084	-0.047	33.667	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	135	GLY	0	-0.020	-0.016	35.860	0.061	0.061	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.875	0.946	31.335	-9.271	-9.271	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.015	0.002	32.739	-0.173	-0.173	0.000	0.000	0.000	0.000
128	A	138	PRO	0	-0.018	-0.001	32.014	0.319	0.319	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.011	0.020	27.206	0.039	0.039	0.000	0.000	0.000	0.000
130	A	140	THR	0	0.025	0.013	31.560	-0.290	-0.290	0.000	0.000	0.000	0.000
131	A	141	MET	0	0.027	0.010	32.178	0.367	0.367	0.000	0.000	0.000	0.000
132	A	142	LYS	1	0.840	0.934	31.306	-9.048	-9.048	0.000	0.000	0.000	0.000
133	A	143	GLN	0	0.045	0.013	27.377	-0.100	-0.100	0.000	0.000	0.000	0.000
134	A	144	VAL	0	0.021	0.016	27.960	0.379	0.379	0.000	0.000	0.000	0.000
135	A	145	LEU	0	0.014	0.005	29.473	0.145	0.145	0.000	0.000	0.000	0.000
136	A	146	THR	0	0.001	0.004	25.361	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.026	0.029	24.800	0.346	0.346	0.000	0.000	0.000	0.000
138	A	148	MET	0	-0.042	-0.022	25.417	0.226	0.226	0.000	0.000	0.000	0.000
139	A	149	ILE	0	0.016	0.013	26.081	0.158	0.158	0.000	0.000	0.000	0.000
140	A	150	LYS	1	0.895	0.961	20.452	-13.292	-13.292	0.000	0.000	0.000	0.000
141	A	151	ALA	0	0.008	0.004	22.122	0.504	0.504	0.000	0.000	0.000	0.000
142	A	152	HIS	0	-0.033	-0.044	23.652	0.365	0.365	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.725	-0.851	21.991	11.598	11.598	0.000	0.000	0.000	0.000
144	A	154	ILE	0	0.017	0.015	17.974	0.212	0.212	0.000	0.000	0.000	0.000
145	A	155	GLN	0	0.044	0.017	20.379	0.162	0.162	0.000	0.000	0.000	0.000
146	A	156	GLY	0	0.003	-0.025	22.809	-0.084	-0.084	0.000	0.000	0.000	0.000
147	A	157	CYS	0	-0.009	-0.014	20.746	-0.321	-0.321	0.000	0.000	0.000	0.000
148	A	158	ILE	0	-0.016	0.010	17.460	0.040	0.040	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.006	-0.002	20.523	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	160	LEU	0	-0.038	-0.008	23.638	-0.495	-0.495	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.812	-0.920	23.048	11.255	11.255	0.000	0.000	0.000	0.000
152	A	162	ASN	0	-0.064	-0.008	19.693	0.233	0.233	0.000	0.000	0.000	0.000
153	A	163	SER	0	-0.017	-0.006	22.877	-0.252	-0.252	0.000	0.000	0.000	0.000
154	A	164	PHE	0	0.041	0.000	19.682	0.157	0.157	0.000	0.000	0.000	0.000
155	A	165	ASN	0	-0.009	-0.009	25.170	-0.246	-0.246	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.904	0.957	27.648	-10.495	-10.495	0.000	0.000	0.000	0.000
157	A	167	VAL	0	-0.047	-0.034	23.459	-0.255	-0.255	0.000	0.000	0.000	0.000
158	A	168	GLY	0	-0.010	0.016	26.824	0.134	0.134	0.000	0.000	0.000	0.000
159	A	169	LEU	0	0.005	0.008	22.291	-0.235	-0.235	0.000	0.000	0.000	0.000
160	A	170	ASP	-1	-0.802	-0.904	26.535	9.961	9.961	0.000	0.000	0.000	0.000
161	A	171	HIS	0	0.092	0.039	25.804	0.120	0.120	0.000	0.000	0.000	0.000
162	A	172	VAL	0	-0.070	-0.036	25.348	0.340	0.340	0.000	0.000	0.000	0.000
163	A	173	LEU	0	0.021	0.022	20.169	0.170	0.170	0.000	0.000	0.000	0.000
164	A	174	LEU	0	0.019	0.008	20.523	0.566	0.566	0.000	0.000	0.000	0.000
165	A	175	VAL	0	-0.043	0.000	21.735	0.211	0.211	0.000	0.000	0.000	0.000
166	A	176	LYS	1	0.821	0.908	19.601	-14.476	-14.476	0.000	0.000	0.000	0.000
167	A	177	VAL	0	0.023	0.028	16.001	0.288	0.288	0.000	0.000	0.000	0.000
168	A	178	ALA	0	0.012	0.006	17.975	0.526	0.526	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.004	-0.022	20.310	-0.175	-0.175	0.000	0.000	0.000	0.000
170	A	180	THR	0	-0.044	-0.038	16.115	-0.140	-0.140	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.010	0.013	16.227	0.297	0.297	0.000	0.000	0.000	0.000
172	A	182	VAL	0	0.005	-0.008	17.171	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.031	-0.016	20.577	-0.366	-0.366	0.000	0.000	0.000	0.000
174	A	184	ALA	0	0.005	-0.007	16.147	-0.215	-0.215	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.922	-0.972	17.617	14.013	14.013	0.000	0.000	0.000	0.000
176	A	186	MET	0	0.011	0.034	18.629	-0.652	-0.652	0.000	0.000	0.000	0.000
177	A	187	LEU	0	-0.127	-0.068	20.415	-0.648	-0.648	0.000	0.000	0.000	0.000
178	A	188	GLY	0	-0.015	-0.006	20.462	-0.231	-0.231	0.000	0.000	0.000	0.000
179	A	189	LEU	0	-0.085	-0.014	15.874	0.078	0.078	0.000	0.000	0.000	0.000
180	A	190	THR	0	-0.006	-0.044	13.245	0.528	0.528	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.861	0.889	6.981	-26.904	-26.904	0.000	0.000	0.000	0.000
182	A	192	GLU	-1	-0.844	-0.916	6.407	38.501	38.501	0.000	0.000	0.000	0.000
183	A	193	GLU	-1	-0.748	-0.845	9.365	19.281	19.281	0.000	0.000	0.000	0.000
184	A	194	ILE	0	-0.013	-0.026	12.292	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	195	LEU	0	-0.024	-0.005	5.918	-0.731	-0.731	0.000	0.000	0.000	0.000
186	A	196	ASN	0	-0.010	-0.017	7.589	-0.226	-0.226	0.000	0.000	0.000	0.000
187	A	197	ALA	0	0.017	0.020	9.956	-0.818	-0.818	0.000	0.000	0.000	0.000
188	A	198	VAL	0	-0.003	-0.011	11.548	-0.766	-0.766	0.000	0.000	0.000	0.000
189	A	199	SER	0	-0.048	-0.015	8.522	0.128	0.128	0.000	0.000	0.000	0.000
190	A	200	LEU	0	0.030	0.006	10.614	-0.842	-0.842	0.000	0.000	0.000	0.000
191	A	201	ALA	0	-0.038	-0.019	13.444	-1.275	-1.275	0.000	0.000	0.000	0.000
192	A	202	TRP	0	0.000	-0.011	12.171	-1.697	-1.697	0.000	0.000	0.000	0.000
193	A	203	VAL	0	-0.025	0.006	11.990	-0.638	-0.638	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.790	-0.862	14.833	14.149	14.149	0.000	0.000	0.000	0.000
195	A	205	GLY	0	-0.021	-0.009	18.065	-0.113	-0.113	0.000	0.000	0.000	0.000
196	A	206	GLN	0	-0.015	-0.010	18.305	-1.192	-1.192	0.000	0.000	0.000	0.000
197	A	207	SER	0	0.016	0.005	22.780	-0.499	-0.499	0.000	0.000	0.000	0.000
198	A	208	LEU	0	0.032	0.026	26.512	0.066	0.066	0.000	0.000	0.000	0.000
199	A	209	ARG	1	0.941	0.968	29.074	-10.051	-10.051	0.000	0.000	0.000	0.000
200	A	210	THR	0	0.021	-0.005	31.731	-0.227	-0.227	0.000	0.000	0.000	0.000
201	A	211	TYR	0	-0.007	-0.005	29.851	-0.397	-0.397	0.000	0.000	0.000	0.000
202	A	212	ARG	1	0.783	0.850	31.087	-9.823	-9.823	0.000	0.000	0.000	0.000
203	A	213	HIS	0	0.015	0.023	35.118	0.112	0.112	0.000	0.000	0.000	0.000
204	A	214	ALA	0	0.016	0.041	38.764	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	215	PRO	0	0.004	-0.017	41.557	0.100	0.100	0.000	0.000	0.000	0.000
206	A	216	ASN	0	0.015	-0.009	38.903	-0.151	-0.151	0.000	0.000	0.000	0.000
207	A	217	THR	0	-0.043	-0.012	39.387	0.168	0.168	0.000	0.000	0.000	0.000
208	A	218	GLY	0	0.076	0.037	39.009	-0.207	-0.207	0.000	0.000	0.000	0.000
209	A	219	THR	0	0.000	-0.027	39.047	0.175	0.175	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.902	0.976	29.315	-10.167	-10.167	0.000	0.000	0.000	0.000
211	A	221	LYS	1	0.948	0.976	34.240	-7.481	-7.481	0.000	0.000	0.000	0.000
212	A	222	SER	0	-0.039	-0.014	35.304	0.066	0.066	0.000	0.000	0.000	0.000
213	A	223	TRP	0	0.015	0.007	31.919	0.110	0.110	0.000	0.000	0.000	0.000
214	A	224	ALA	0	-0.021	0.003	30.290	0.239	0.239	0.000	0.000	0.000	0.000
215	A	225	ALA	0	0.045	0.025	28.572	0.365	0.365	0.000	0.000	0.000	0.000
216	A	226	GLY	0	0.012	0.013	28.304	0.310	0.310	0.000	0.000	0.000	0.000
217	A	227	ASP	-1	-0.862	-0.940	28.709	11.096	11.096	0.000	0.000	0.000	0.000
218	A	228	ALA	0	0.014	0.017	24.523	0.373	0.373	0.000	0.000	0.000	0.000
219	A	229	THR	0	-0.002	-0.019	24.037	0.443	0.443	0.000	0.000	0.000	0.000
220	A	230	SER	0	-0.050	-0.031	24.911	0.315	0.315	0.000	0.000	0.000	0.000
221	A	231	ARG	1	0.891	0.920	20.759	-13.929	-13.929	0.000	0.000	0.000	0.000
222	A	232	ALA	0	0.012	0.023	20.438	0.550	0.550	0.000	0.000	0.000	0.000
223	A	233	VAL	0	-0.010	0.005	20.521	0.513	0.513	0.000	0.000	0.000	0.000
224	A	234	ARG	1	0.923	0.971	21.845	-13.003	-13.003	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.009	-0.019	17.143	0.095	0.095	0.000	0.000	0.000	0.000
226	A	236	ALA	0	0.032	0.019	17.589	0.754	0.754	0.000	0.000	0.000	0.000
227	A	237	LEU	0	-0.030	-0.024	18.461	0.248	0.248	0.000	0.000	0.000	0.000
228	A	238	MET	0	-0.039	-0.018	17.924	-0.494	-0.494	0.000	0.000	0.000	0.000
229	A	239	ALA	0	0.061	0.050	14.227	0.245	0.245	0.000	0.000	0.000	0.000
230	A	240	LYS	1	0.886	0.956	15.674	-13.120	-13.120	0.000	0.000	0.000	0.000
231	A	241	THR	0	-0.169	-0.100	18.234	-0.418	-0.418	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.020	0.007	15.141	-0.343	-0.343	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.988	-0.976	14.201	20.893	20.893	0.000	0.000	0.000	0.000
234	A	244	MET	0	0.002	0.008	9.890	1.251	1.251	0.000	0.000	0.000	0.000
235	A	245	GLY	0	-0.006	-0.014	8.289	-1.601	-1.601	0.000	0.000	0.000	0.000
236	A	246	TYR	0	-0.054	-0.043	7.336	1.880	1.880	0.000	0.000	0.000	0.000
237	A	247	PRO	0	0.047	0.010	2.537	-7.117	-5.263	0.463	-0.774	-1.542	0.004
238	A	248	SER	0	0.046	0.032	4.549	-5.724	-5.608	-0.001	-0.022	-0.093	0.000
239	A	249	ALA	0	0.006	0.006	6.791	-4.084	-4.084	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.074	-0.030	9.831	-3.001	-3.001	0.000	0.000	0.000	0.000
241	A	251	THR	0	-0.009	-0.059	7.662	-0.982	-0.982	0.000	0.000	0.000	0.000
242	A	252	ALA	0	-0.019	0.002	9.096	-0.822	-0.822	0.000	0.000	0.000	0.000
243	A	253	PRO	0	-0.014	-0.013	10.042	-2.199	-2.199	0.000	0.000	0.000	0.000
244	A	254	VAL	0	0.025	0.007	12.988	-1.167	-1.167	0.000	0.000	0.000	0.000
245	A	255	TRP	0	-0.062	-0.034	12.859	-1.548	-1.548	0.000	0.000	0.000	0.000
246	A	256	GLY	0	0.044	0.049	12.453	0.304	0.304	0.000	0.000	0.000	0.000
247	A	257	PHE	0	0.000	-0.023	13.033	-2.076	-2.076	0.000	0.000	0.000	0.000
248	A	258	TYR	0	-0.019	-0.052	12.366	-1.992	-1.992	0.000	0.000	0.000	0.000
249	A	259	ASP	-1	-0.876	-0.944	15.266	17.760	17.760	0.000	0.000	0.000	0.000
250	A	260	VAL	0	-0.071	0.001	17.071	-1.097	-1.097	0.000	0.000	0.000	0.000
251	A	261	SER	0	-0.071	-0.058	18.955	-0.876	-0.876	0.000	0.000	0.000	0.000
252	A	262	PHE	0	-0.074	-0.043	18.867	-0.987	-0.987	0.000	0.000	0.000	0.000
253	A	263	LYS	1	0.894	0.947	20.686	-11.755	-11.755	0.000	0.000	0.000	0.000
254	A	264	GLY	0	0.054	0.035	18.385	-0.481	-0.481	0.000	0.000	0.000	0.000
255	A	265	GLU	-1	-0.997	-0.977	18.272	14.270	14.270	0.000	0.000	0.000	0.000
256	A	266	SER	0	-0.019	-0.019	14.874	1.167	1.167	0.000	0.000	0.000	0.000
257	A	267	PHE	0	-0.063	-0.027	14.808	-1.058	-1.058	0.000	0.000	0.000	0.000
258	A	268	ARG	1	0.877	0.927	16.423	-12.453	-12.453	0.000	0.000	0.000	0.000
259	A	269	PHE	0	0.005	-0.006	14.436	-0.392	-0.392	0.000	0.000	0.000	0.000
260	A	270	GLN	0	-0.023	-0.011	19.262	-0.113	-0.113	0.000	0.000	0.000	0.000
261	A	271	ARG	1	0.927	0.972	21.249	-11.118	-11.118	0.000	0.000	0.000	0.000
262	A	272	PRO	0	0.004	0.002	18.418	0.444	0.444	0.000	0.000	0.000	0.000
263	A	273	TYR	0	-0.006	-0.003	14.891	-0.775	-0.775	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.041	0.010	19.906	0.088	0.088	0.000	0.000	0.000	0.000
265	A	275	SER	0	-0.071	-0.040	23.053	0.186	0.186	0.000	0.000	0.000	0.000
266	A	276	TYR	0	-0.048	-0.040	25.741	-0.296	-0.296	0.000	0.000	0.000	0.000
267	A	277	VAL	0	-0.006	0.009	24.976	-0.371	-0.371	0.000	0.000	0.000	0.000
268	A	278	MET	0	-0.025	-0.010	27.936	-0.248	-0.248	0.000	0.000	0.000	0.000
269	A	279	GLU	-1	-0.843	-0.884	30.025	9.323	9.323	0.000	0.000	0.000	0.000
270	A	280	ASN	0	-0.070	-0.043	30.914	-0.530	-0.530	0.000	0.000	0.000	0.000
271	A	281	VAL	0	-0.046	0.013	31.867	-0.098	-0.098	0.000	0.000	0.000	0.000
272	A	282	LEU	0	0.012	0.020	33.414	-0.279	-0.279	0.000	0.000	0.000	0.000
273	A	283	PHE	0	0.017	-0.014	35.901	0.139	0.139	0.000	0.000	0.000	0.000
274	A	284	LYS	1	0.790	0.890	38.184	-8.208	-8.208	0.000	0.000	0.000	0.000
275	A	285	ILE	0	-0.038	-0.018	41.754	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	286	SER	0	0.030	0.022	44.727	-0.189	-0.189	0.000	0.000	0.000	0.000
277	A	287	PHE	0	0.032	0.018	47.491	0.004	0.004	0.000	0.000	0.000	0.000
278	A	288	PRO	0	-0.008	0.015	47.298	0.159	0.159	0.000	0.000	0.000	0.000
279	A	289	ALA	0	0.041	0.029	46.745	-0.089	-0.089	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.733	-0.848	40.570	7.753	7.753	0.000	0.000	0.000	0.000
281	A	291	PHE	0	0.042	0.001	38.428	-0.106	-0.106	0.000	0.000	0.000	0.000
282	A	292	HIS	0	-0.056	-0.029	37.913	0.071	0.071	0.000	0.000	0.000	0.000
283	A	293	SER	0	-0.010	-0.019	42.750	-0.166	-0.166	0.000	0.000	0.000	0.000
284	A	294	GLN	0	-0.094	-0.050	43.703	-0.228	-0.228	0.000	0.000	0.000	0.000
285	A	295	THR	0	-0.023	-0.022	44.621	-0.117	-0.117	0.000	0.000	0.000	0.000
286	A	296	ALA	0	0.042	0.029	47.464	-0.128	-0.128	0.000	0.000	0.000	0.000
287	A	297	VAL	0	0.000	-0.006	49.703	-0.148	-0.148	0.000	0.000	0.000	0.000
288	A	298	GLU	-1	-0.810	-0.899	47.336	6.368	6.368	0.000	0.000	0.000	0.000
289	A	299	ALA	0	0.035	0.028	51.734	-0.119	-0.119	0.000	0.000	0.000	0.000
290	A	300	ALA	0	0.026	0.003	53.635	-0.127	-0.127	0.000	0.000	0.000	0.000
291	A	301	MET	0	-0.062	-0.024	54.554	-0.129	-0.129	0.000	0.000	0.000	0.000
292	A	302	THR	0	-0.028	-0.017	54.914	-0.089	-0.089	0.000	0.000	0.000	0.000
293	A	303	LEU	0	-0.008	-0.013	56.833	-0.101	-0.101	0.000	0.000	0.000	0.000
294	A	304	TYR	0	0.004	0.020	59.513	-0.122	-0.122	0.000	0.000	0.000	0.000
295	A	305	GLU	-1	-0.957	-0.983	59.330	5.107	5.107	0.000	0.000	0.000	0.000
296	A	306	GLN	0	-0.002	0.004	60.504	-0.052	-0.052	0.000	0.000	0.000	0.000
297	A	307	MET	0	-0.041	-0.022	63.513	-0.048	-0.048	0.000	0.000	0.000	0.000
298	A	308	GLN	0	0.000	0.015	65.520	-0.116	-0.116	0.000	0.000	0.000	0.000
299	A	309	ALA	0	-0.027	0.001	66.818	-0.086	-0.086	0.000	0.000	0.000	0.000
300	A	310	ALA	0	-0.058	-0.015	67.871	-0.070	-0.070	0.000	0.000	0.000	0.000
301	A	311	GLY	0	-0.046	-0.026	69.562	-0.051	-0.051	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.832	0.923	68.056	-4.481	-4.481	0.000	0.000	0.000	0.000
303	A	313	THR	0	0.004	-0.010	67.498	0.053	0.053	0.000	0.000	0.000	0.000
304	A	314	ALA	0	0.031	0.007	63.728	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	315	ALA	0	-0.079	-0.050	65.483	0.026	0.026	0.000	0.000	0.000	0.000
306	A	316	ASP	-1	-0.840	-0.914	68.384	4.432	4.432	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.025	0.013	62.317	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.947	-0.989	65.816	4.585	4.585	0.000	0.000	0.000	0.000
309	A	319	LYS	1	0.783	0.878	60.428	-5.090	-5.090	0.000	0.000	0.000	0.000
310	A	320	VAL	0	0.016	0.011	56.886	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	321	THR	0	-0.009	0.002	55.241	0.053	0.053	0.000	0.000	0.000	0.000
312	A	322	ILE	0	-0.013	-0.031	50.474	0.010	0.010	0.000	0.000	0.000	0.000
313	A	323	ARG	1	0.774	0.867	49.166	-5.987	-5.987	0.000	0.000	0.000	0.000
314	A	324	THR	0	0.016	-0.034	46.231	0.114	0.114	0.000	0.000	0.000	0.000
315	A	325	HIS	0	0.041	0.014	40.539	0.143	0.143	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.826	-0.905	38.670	7.850	7.850	0.000	0.000	0.000	0.000
317	A	327	ALA	0	-0.027	-0.011	38.312	-0.046	-0.046	0.000	0.000	0.000	0.000
318	A	328	CYS	0	-0.011	-0.007	40.151	-0.041	-0.041	0.000	0.000	0.000	0.000
319	A	329	ILE	0	0.006	0.012	43.362	-0.077	-0.077	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.802	0.883	38.812	-7.844	-7.844	0.000	0.000	0.000	0.000
321	A	331	ILE	0	-0.063	-0.019	38.116	0.090	0.090	0.000	0.000	0.000	0.000
322	A	332	ILE	0	-0.004	-0.006	42.447	-0.054	-0.054	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.796	-0.860	45.696	6.028	6.028	0.000	0.000	0.000	0.000
324	A	334	LYS	1	0.831	0.923	47.609	-6.539	-6.539	0.000	0.000	0.000	0.000
325	A	335	LYS	1	0.846	0.910	50.284	-6.193	-6.193	0.000	0.000	0.000	0.000
326	A	336	GLY	0	0.031	0.027	53.672	0.058	0.058	0.000	0.000	0.000	0.000
327	A	337	PRO	0	0.007	-0.008	56.234	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.017	-0.007	52.617	0.121	0.121	0.000	0.000	0.000	0.000
329	A	339	ASN	0	-0.070	-0.031	53.548	-0.188	-0.188	0.000	0.000	0.000	0.000
330	A	340	ASN	0	0.001	-0.005	50.413	0.034	0.034	0.000	0.000	0.000	0.000
331	A	341	PRO	0	0.088	0.025	51.893	0.046	0.046	0.000	0.000	0.000	0.000
332	A	342	ALA	0	0.009	0.005	47.106	0.054	0.054	0.000	0.000	0.000	0.000
333	A	343	ASP	-1	-0.839	-0.900	48.275	6.379	6.379	0.000	0.000	0.000	0.000
334	A	344	ARG	1	0.782	0.854	50.086	-5.661	-5.661	0.000	0.000	0.000	0.000
335	A	345	ASP	-1	-0.910	-0.944	46.482	6.738	6.738	0.000	0.000	0.000	0.000
336	A	346	HIS	0	-0.066	-0.055	42.807	0.326	0.326	0.000	0.000	0.000	0.000
337	A	347	CYS	0	-0.041	0.009	47.131	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	348	ILE	0	0.078	0.034	48.406	-0.094	-0.094	0.000	0.000	0.000	0.000
339	A	349	GLN	0	0.043	-0.020	50.175	0.012	0.012	0.000	0.000	0.000	0.000
340	A	350	TYR	0	-0.001	-0.035	53.044	-0.143	-0.143	0.000	0.000	0.000	0.000
341	A	351	MET	0	-0.040	-0.007	46.874	-0.069	-0.069	0.000	0.000	0.000	0.000
342	A	352	VAL	0	0.009	0.012	52.546	-0.023	-0.023	0.000	0.000	0.000	0.000
343	A	353	ALA	0	0.021	0.011	54.414	-0.099	-0.099	0.000	0.000	0.000	0.000
344	A	354	ILE	0	0.008	0.002	56.399	-0.108	-0.108	0.000	0.000	0.000	0.000
345	A	355	PRO	0	0.000	0.008	54.542	-0.106	-0.106	0.000	0.000	0.000	0.000
346	A	356	LEU	0	0.019	0.013	57.757	-0.092	-0.092	0.000	0.000	0.000	0.000
347	A	357	LEU	0	-0.049	-0.015	60.234	-0.119	-0.119	0.000	0.000	0.000	0.000
348	A	358	PHE	0	-0.113	-0.076	60.684	-0.086	-0.086	0.000	0.000	0.000	0.000
349	A	359	GLY	0	0.062	0.056	59.952	-0.033	-0.033	0.000	0.000	0.000	0.000
350	A	360	ARG	1	0.792	0.859	57.222	-5.237	-5.237	0.000	0.000	0.000	0.000
351	A	361	LEU	0	0.024	0.004	51.332	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	362	THR	0	-0.050	-0.040	53.286	0.101	0.101	0.000	0.000	0.000	0.000
353	A	363	ALA	0	0.077	0.021	50.847	-0.026	-0.026	0.000	0.000	0.000	0.000
354	A	364	ALA	0	0.020	0.011	52.651	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	365	ASP	-1	-0.801	-0.865	55.875	5.405	5.405	0.000	0.000	0.000	0.000
356	A	366	TYR	0	0.011	0.004	49.618	-0.072	-0.072	0.000	0.000	0.000	0.000
357	A	367	GLU	-1	-0.887	-0.948	53.993	5.866	5.866	0.000	0.000	0.000	0.000
358	A	368	ASP	-1	-0.774	-0.887	56.707	5.505	5.505	0.000	0.000	0.000	0.000
359	A	369	ASN	0	-0.118	-0.063	59.382	-0.159	-0.159	0.000	0.000	0.000	0.000
360	A	370	VAL	0	0.004	0.006	59.578	-0.100	-0.100	0.000	0.000	0.000	0.000
361	A	371	ALA	0	0.003	0.010	58.579	-0.051	-0.051	0.000	0.000	0.000	0.000
362	A	372	GLN	0	-0.056	-0.012	60.489	-0.118	-0.118	0.000	0.000	0.000	0.000
363	A	373	ASP	-1	-0.827	-0.887	63.893	4.755	4.755	0.000	0.000	0.000	0.000
364	A	374	LYS	1	0.996	0.979	63.873	-4.686	-4.686	0.000	0.000	0.000	0.000
365	A	375	ARG	1	0.856	0.908	65.141	-4.714	-4.714	0.000	0.000	0.000	0.000
366	A	376	ILE	0	0.022	0.029	59.017	0.022	0.022	0.000	0.000	0.000	0.000
367	A	377	ASP	-1	-0.804	-0.893	59.870	5.404	5.404	0.000	0.000	0.000	0.000
368	A	378	ALA	0	-0.020	-0.006	61.580	0.005	0.005	0.000	0.000	0.000	0.000
369	A	379	LEU	0	-0.038	-0.021	60.320	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	380	ARG	1	0.799	0.860	56.001	-5.497	-5.497	0.000	0.000	0.000	0.000
371	A	381	GLU	-1	-0.946	-0.955	58.559	5.285	5.285	0.000	0.000	0.000	0.000
372	A	382	LYS	1	0.820	0.920	60.511	-4.791	-4.791	0.000	0.000	0.000	0.000
373	A	383	ILE	0	-0.053	-0.014	54.852	0.028	0.028	0.000	0.000	0.000	0.000
374	A	384	ASN	0	-0.072	-0.030	55.167	0.077	0.077	0.000	0.000	0.000	0.000
375	A	385	CYS	0	0.014	0.004	50.409	-0.030	-0.030	0.000	0.000	0.000	0.000
376	A	386	PHE	0	-0.034	-0.007	50.448	0.018	0.018	0.000	0.000	0.000	0.000
377	A	387	GLU	-1	-0.817	-0.895	42.897	7.145	7.145	0.000	0.000	0.000	0.000
378	A	388	ASP	-1	-0.827	-0.905	46.319	6.270	6.270	0.000	0.000	0.000	0.000
379	A	389	PRO	0	0.005	-0.015	43.522	0.135	0.135	0.000	0.000	0.000	0.000
380	A	390	ALA	0	0.021	0.018	42.406	0.190	0.190	0.000	0.000	0.000	0.000
381	A	391	PHE	0	0.020	0.008	42.325	0.127	0.127	0.000	0.000	0.000	0.000
382	A	392	THR	0	-0.032	-0.058	39.039	0.151	0.151	0.000	0.000	0.000	0.000
383	A	393	ALA	0	-0.035	-0.006	38.325	0.246	0.246	0.000	0.000	0.000	0.000
384	A	394	ASP	-1	-0.809	-0.909	37.445	7.365	7.365	0.000	0.000	0.000	0.000
385	A	395	TYR	0	-0.126	-0.079	35.481	0.270	0.270	0.000	0.000	0.000	0.000
386	A	396	HIS	0	-0.029	-0.025	33.676	0.380	0.380	0.000	0.000	0.000	0.000
387	A	397	ASP	-1	-0.806	-0.879	33.089	8.529	8.529	0.000	0.000	0.000	0.000
388	A	398	PRO	0	-0.038	-0.015	29.715	-0.042	-0.042	0.000	0.000	0.000	0.000
389	A	399	GLU	-1	-0.934	-0.954	31.870	8.621	8.621	0.000	0.000	0.000	0.000
390	A	400	LYS	1	0.753	0.866	34.354	-7.412	-7.412	0.000	0.000	0.000	0.000
391	A	401	ARG	1	0.835	0.930	29.397	-9.480	-9.480	0.000	0.000	0.000	0.000
392	A	402	ALA	0	-0.008	0.010	35.850	-0.061	-0.061	0.000	0.000	0.000	0.000
393	A	403	ILE	0	-0.005	-0.012	38.069	0.116	0.116	0.000	0.000	0.000	0.000
394	A	404	ALA	0	0.008	0.036	41.424	-0.137	-0.137	0.000	0.000	0.000	0.000
395	A	405	ASN	0	-0.005	0.004	44.763	-0.017	-0.017	0.000	0.000	0.000	0.000
396	A	406	ALA	0	0.021	0.032	48.116	-0.034	-0.034	0.000	0.000	0.000	0.000
397	A	407	ILE	0	-0.004	0.016	51.573	0.005	0.005	0.000	0.000	0.000	0.000
398	A	408	THR	0	0.030	0.019	54.810	-0.067	-0.067	0.000	0.000	0.000	0.000
399	A	409	LEU	0	-0.001	0.001	58.175	0.001	0.001	0.000	0.000	0.000	0.000
400	A	410	GLU	-1	-0.781	-0.886	61.267	5.021	5.021	0.000	0.000	0.000	0.000
401	A	411	PHE	0	0.046	0.000	64.410	0.012	0.012	0.000	0.000	0.000	0.000
402	A	412	THR	0	0.020	0.018	67.628	-0.024	-0.024	0.000	0.000	0.000	0.000
403	A	413	ASP	-1	-0.928	-0.938	70.721	4.300	4.300	0.000	0.000	0.000	0.000
404	A	414	GLY	0	0.002	0.008	70.788	-0.052	-0.052	0.000	0.000	0.000	0.000
405	A	415	THR	0	-0.103	-0.073	69.036	0.061	0.061	0.000	0.000	0.000	0.000
406	A	416	ARG	1	0.959	0.971	63.692	-4.696	-4.696	0.000	0.000	0.000	0.000
407	A	417	PHE	0	-0.014	-0.013	61.858	-0.048	-0.048	0.000	0.000	0.000	0.000
408	A	418	GLU	-1	-0.968	-0.977	59.940	5.039	5.039	0.000	0.000	0.000	0.000
409	A	419	GLU	-1	-0.818	-0.886	53.870	5.799	5.799	0.000	0.000	0.000	0.000
410	A	420	VAL	0	0.008	0.009	54.041	0.033	0.033	0.000	0.000	0.000	0.000
411	A	421	VAL	0	-0.014	-0.019	49.473	0.094	0.094	0.000	0.000	0.000	0.000
412	A	422	VAL	0	0.002	0.003	47.367	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	423	GLU	-1	-0.785	-0.884	43.906	6.862	6.862	0.000	0.000	0.000	0.000
414	A	424	TYR	0	-0.035	-0.065	40.135	0.215	0.215	0.000	0.000	0.000	0.000
415	A	425	PRO	0	0.022	0.019	41.389	-0.114	-0.114	0.000	0.000	0.000	0.000
416	A	426	ILE	0	0.039	0.012	43.376	0.109	0.109	0.000	0.000	0.000	0.000
417	A	427	GLY	0	-0.019	-0.004	41.828	0.028	0.028	0.000	0.000	0.000	0.000
418	A	428	HIS	0	-0.007	-0.015	37.394	0.128	0.128	0.000	0.000	0.000	0.000
419	A	429	ALA	0	0.004	-0.001	36.192	-0.138	-0.138	0.000	0.000	0.000	0.000
420	A	430	ARG	1	0.864	0.929	38.011	-7.600	-7.600	0.000	0.000	0.000	0.000
421	A	431	ARG	1	0.828	0.900	41.116	-6.645	-6.645	0.000	0.000	0.000	0.000
422	A	432	ARG	1	0.882	0.955	35.828	-8.137	-8.137	0.000	0.000	0.000	0.000
423	A	433	GLN	0	0.002	0.013	42.851	0.000	0.000	0.000	0.000	0.000	0.000
424	A	434	ASP	-1	-0.840	-0.912	46.199	6.235	6.235	0.000	0.000	0.000	0.000
425	A	435	GLY	0	-0.002	-0.008	44.173	-0.046	-0.046	0.000	0.000	0.000	0.000
426	A	436	ILE	0	-0.023	-0.019	40.981	-0.014	-0.014	0.000	0.000	0.000	0.000
427	A	437	PRO	0	-0.008	-0.005	44.908	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	438	LYS	1	0.882	0.928	47.445	-6.285	-6.285	0.000	0.000	0.000	0.000
429	A	439	LEU	0	-0.033	0.002	40.274	0.011	0.011	0.000	0.000	0.000	0.000
430	A	440	VAL	0	-0.006	-0.012	44.950	0.029	0.029	0.000	0.000	0.000	0.000
431	A	441	ASP	-1	-0.878	-0.930	46.567	6.187	6.187	0.000	0.000	0.000	0.000
432	A	442	LYS	1	0.907	0.947	41.380	-7.512	-7.512	0.000	0.000	0.000	0.000
433	A	443	PHE	0	-0.008	-0.014	42.700	-0.012	-0.012	0.000	0.000	0.000	0.000
434	A	444	LYS	1	0.901	0.944	45.663	-6.078	-6.078	0.000	0.000	0.000	0.000
435	A	445	ILE	0	0.012	0.012	49.155	-0.071	-0.071	0.000	0.000	0.000	0.000
436	A	446	ASN	0	0.013	-0.015	44.053	-0.182	-0.182	0.000	0.000	0.000	0.000
437	A	447	LEU	0	-0.036	-0.006	44.991	-0.015	-0.015	0.000	0.000	0.000	0.000
438	A	448	ALA	0	-0.048	-0.032	47.877	-0.046	-0.046	0.000	0.000	0.000	0.000
439	A	449	ARG	1	0.758	0.887	47.600	-6.544	-6.544	0.000	0.000	0.000	0.000
440	A	450	GLN	0	-0.065	-0.030	45.958	-0.027	-0.027	0.000	0.000	0.000	0.000
441	A	451	PHE	0	-0.024	0.014	44.503	-0.038	-0.038	0.000	0.000	0.000	0.000
442	A	452	PRO	0	0.028	0.023	50.559	-0.101	-0.101	0.000	0.000	0.000	0.000
443	A	453	THR	0	0.066	0.014	53.089	0.088	0.088	0.000	0.000	0.000	0.000
444	A	454	ARG	1	0.970	0.974	54.135	-5.540	-5.540	0.000	0.000	0.000	0.000
445	A	455	GLN	0	-0.028	-0.022	47.422	-0.091	-0.091	0.000	0.000	0.000	0.000
446	A	456	GLN	0	0.004	0.004	49.296	0.090	0.090	0.000	0.000	0.000	0.000
447	A	457	GLN	0	-0.046	-0.032	49.965	-0.013	-0.013	0.000	0.000	0.000	0.000
448	A	458	ARG	1	0.936	0.971	48.284	-6.137	-6.137	0.000	0.000	0.000	0.000
449	A	459	ILE	0	0.012	0.017	44.086	0.085	0.085	0.000	0.000	0.000	0.000
450	A	460	LEU	0	0.024	0.031	45.529	0.127	0.127	0.000	0.000	0.000	0.000
451	A	461	GLU	-1	-0.901	-0.956	46.882	6.076	6.076	0.000	0.000	0.000	0.000
452	A	462	VAL	0	-0.058	-0.026	42.607	0.037	0.037	0.000	0.000	0.000	0.000
453	A	463	SER	0	-0.005	-0.019	42.181	0.200	0.200	0.000	0.000	0.000	0.000
454	A	464	LEU	0	0.008	0.010	42.402	0.131	0.131	0.000	0.000	0.000	0.000
455	A	465	ASP	-1	-0.853	-0.917	44.212	6.875	6.875	0.000	0.000	0.000	0.000
456	A	466	ARG	1	0.862	0.898	36.020	-8.030	-8.030	0.000	0.000	0.000	0.000
457	A	467	ALA	0	0.033	0.025	39.851	0.181	0.181	0.000	0.000	0.000	0.000
458	A	468	ARG	1	0.927	0.980	40.943	-6.511	-6.511	0.000	0.000	0.000	0.000
459	A	469	LEU	0	-0.019	-0.019	37.771	0.130	0.130	0.000	0.000	0.000	0.000
460	A	470	GLU	-1	-0.832	-0.911	35.164	8.695	8.695	0.000	0.000	0.000	0.000
461	A	471	GLN	0	-0.038	-0.034	36.018	0.206	0.206	0.000	0.000	0.000	0.000
462	A	472	MET	0	-0.024	0.017	38.245	-0.029	-0.029	0.000	0.000	0.000	0.000
463	A	473	PRO	0	0.026	0.005	35.958	0.270	0.270	0.000	0.000	0.000	0.000
464	A	474	VAL	0	-0.005	-0.023	31.987	-0.173	-0.173	0.000	0.000	0.000	0.000
465	A	475	ASN	0	0.021	-0.002	35.323	0.032	0.032	0.000	0.000	0.000	0.000
466	A	476	GLU	-1	-0.926	-0.969	37.295	7.335	7.335	0.000	0.000	0.000	0.000
467	A	477	TYR	0	0.006	-0.004	37.797	-0.171	-0.171	0.000	0.000	0.000	0.000
468	A	478	LEU	0	-0.002	-0.008	34.964	-0.155	-0.155	0.000	0.000	0.000	0.000
469	A	479	ASP	-1	-0.803	-0.886	39.458	7.461	7.461	0.000	0.000	0.000	0.000
470	A	480	LEU	0	-0.063	-0.024	42.424	-0.231	-0.231	0.000	0.000	0.000	0.000
471	A	481	TYR	0	-0.016	-0.019	41.207	-0.196	-0.196	0.000	0.000	0.000	0.000
472	A	482	VAL	0	-0.010	0.017	42.478	0.020	0.020	0.000	0.000	0.000	0.000
473	A	483	ILE	0	-0.029	-0.006	44.509	-0.232	-0.232	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)