FMO DATABASE

FMODB ID: M38YZ

Calculation Name: 2ECE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ECE

Chain ID: A

ChEMBL ID:

UniProt ID: Q976Y0

Base Structure: X-ray

Registration Date: 2023-03-13

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	453
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9542175.095836
FMO2-HF: Nuclear repulsion	9361805.231814
FMO2-HF: Total energy	-180369.864022
FMO2-MP2: Total energy	-180901.363346

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:8:ARG)

Summations of interaction energy for fragment #1(A:8:ARG)

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.
-55.052	-47.678	5.933	-4.509	-8.797	-0.036

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.959 / q_NPA : 0.982

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	10	PRO	0	-0.021	-0.010	2.964	-6.392	-3.171	0.153	-1.593	-1.781	-0.006
4	A	11	THR	0	-0.043	-0.038	5.280	4.586	4.712	-0.001	-0.005	-0.120	0.000
5	A	12	PHE	0	-0.037	0.016	2.160	-1.316	-0.383	1.606	-0.671	-1.868	-0.005
6	A	13	TYR	0	0.007	-0.035	4.996	-1.735	-1.648	-0.001	-0.002	-0.084	0.000
7	A	14	PRO	0	-0.001	-0.010	6.245	0.738	0.738	0.000	0.000	0.000	0.000
8	A	15	SER	0	0.014	0.005	8.354	0.997	0.997	0.000	0.000	0.000	0.000
9	A	16	PRO	0	0.110	0.060	11.923	-0.604	-0.604	0.000	0.000	0.000	0.000
10	A	17	LYS	1	0.967	0.982	14.631	16.897	16.897	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.072	-0.033	10.002	0.465	0.465	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.078	0.039	11.516	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	20	MET	0	-0.057	-0.018	12.361	0.625	0.625	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.840	0.916	13.777	16.451	16.451	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.025	0.038	10.646	0.016	0.016	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.004	-0.006	11.797	1.090	1.090	0.000	0.000	0.000	0.000
17	A	24	PRO	0	0.009	0.004	14.659	-0.647	-0.647	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.760	-0.827	16.702	-15.054	-15.054	0.000	0.000	0.000	0.000
19	A	26	ASP	-1	-0.840	-0.908	17.496	-14.382	-14.382	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.052	-0.040	18.640	0.821	0.821	0.000	0.000	0.000	0.000
21	A	28	ALA	0	0.019	0.004	19.250	-0.721	-0.721	0.000	0.000	0.000	0.000
22	A	29	TYR	0	-0.037	-0.027	16.721	0.186	0.186	0.000	0.000	0.000	0.000
23	A	30	VAL	0	0.025	-0.004	21.891	-0.136	-0.136	0.000	0.000	0.000	0.000
24	A	31	ALA	0	0.008	0.024	25.071	0.184	0.184	0.000	0.000	0.000	0.000
25	A	32	CYS	0	-0.039	-0.022	26.525	0.331	0.331	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.012	-0.006	30.133	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	34	TYR	0	0.016	0.000	33.041	0.203	0.203	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.009	-0.003	34.296	0.347	0.347	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.010	0.001	36.860	-0.082	-0.082	0.000	0.000	0.000	0.000
30	A	37	THR	0	-0.051	-0.036	38.489	0.235	0.235	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.013	0.015	41.218	0.181	0.181	0.000	0.000	0.000	0.000
32	A	39	ILE	0	-0.045	-0.021	40.805	0.139	0.139	0.000	0.000	0.000	0.000
33	A	40	ASN	0	0.011	0.002	40.436	-0.266	-0.266	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.904	0.947	37.115	8.010	8.010	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.054	0.045	32.950	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	43	ASP	-1	-0.734	-0.851	30.809	-9.519	-9.519	0.000	0.000	0.000	0.000
37	A	44	PHE	0	0.015	-0.020	28.848	0.000	0.000	0.000	0.000	0.000	0.000
38	A	45	ILE	0	0.012	0.022	22.439	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.009	0.003	25.912	0.110	0.110	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.015	-0.008	22.053	-0.595	-0.595	0.000	0.000	0.000	0.000
41	A	48	VAL	0	0.014	0.009	24.183	0.535	0.535	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.773	-0.824	23.474	-12.482	-12.482	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.008	-0.004	21.872	0.551	0.551	0.000	0.000	0.000	0.000
44	A	51	ASN	0	0.044	0.021	21.070	0.586	0.586	0.000	0.000	0.000	0.000
45	A	52	PRO	0	-0.011	-0.024	23.586	0.375	0.375	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.883	0.944	24.917	11.169	11.169	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.023	-0.019	25.107	0.244	0.244	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.897	-0.943	27.038	-9.144	-9.144	0.000	0.000	0.000	0.000
49	A	56	THR	0	-0.079	-0.067	26.962	0.352	0.352	0.000	0.000	0.000	0.000
50	A	57	TYR	0	0.022	0.026	26.635	-0.180	-0.180	0.000	0.000	0.000	0.000
51	A	58	SER	0	-0.006	-0.004	27.984	0.365	0.365	0.000	0.000	0.000	0.000
52	A	59	LYS	1	0.865	0.939	28.994	9.597	9.597	0.000	0.000	0.000	0.000
53	A	60	ILE	0	0.013	0.006	28.245	-0.436	-0.436	0.000	0.000	0.000	0.000
54	A	61	VAL	0	-0.067	-0.039	24.980	0.284	0.284	0.000	0.000	0.000	0.000
55	A	62	HIS	0	0.012	0.016	24.415	0.326	0.326	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.821	0.912	27.576	9.391	9.391	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.014	0.006	23.311	0.088	0.088	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.868	-0.939	26.791	-9.319	-9.319	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.016	-0.003	26.663	-0.252	-0.252	0.000	0.000	0.000	0.000
60	A	67	PRO	0	-0.036	-0.018	29.628	0.295	0.295	0.000	0.000	0.000	0.000
61	A	68	TYR	0	-0.069	-0.045	31.311	0.450	0.450	0.000	0.000	0.000	0.000
62	A	69	ILE	0	0.005	-0.014	33.991	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	70	ASN	0	-0.012	-0.012	36.064	0.034	0.034	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.703	-0.796	30.249	-10.204	-10.204	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.750	-0.822	31.532	-9.167	-9.167	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.045	-0.013	26.479	-0.354	-0.354	0.000	0.000	0.000	0.000
67	A	74	HIS	0	0.050	0.020	27.251	0.014	0.014	0.000	0.000	0.000	0.000
68	A	75	HIS	1	0.807	0.867	23.335	12.156	12.156	0.000	0.000	0.000	0.000
69	A	76	PHE	0	-0.013	0.001	19.952	0.053	0.053	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.031	0.030	16.950	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	78	TRP	0	0.007	0.006	12.181	-0.112	-0.112	0.000	0.000	0.000	0.000
72	A	79	ASN	0	0.054	0.020	10.001	0.730	0.730	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.008	0.000	6.969	-0.652	-0.652	0.000	0.000	0.000	0.000
74	A	81	CYS	0	0.019	0.015	7.674	2.017	2.017	0.000	0.000	0.000	0.000
75	A	82	SER	0	0.021	-0.015	6.329	-5.594	-5.594	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.002	-0.013	6.661	-3.936	-3.936	0.000	0.000	0.000	0.000
77	A	84	ALA	0	0.019	0.003	3.307	-0.050	0.265	0.009	-0.084	-0.241	-0.001
78	A	85	LEU	0	-0.070	-0.038	2.294	-26.181	-23.957	4.172	-2.120	-4.276	-0.024
79	A	86	CYS	0	-0.014	0.006	4.318	7.177	7.251	-0.001	-0.010	-0.063	0.000
80	A	87	PRO	0	0.004	-0.003	5.756	-4.619	-4.619	0.000	0.000	0.000	0.000
81	A	88	ASN	0	0.011	0.005	8.018	-1.084	-1.084	0.000	0.000	0.000	0.000
82	A	89	GLY	0	-0.028	-0.002	4.220	2.759	2.804	-0.001	-0.004	-0.040	0.000
83	A	90	LYS	1	0.856	0.920	4.682	21.271	21.346	-0.001	-0.005	-0.068	0.000
84	A	91	PRO	0	-0.006	0.007	4.543	-7.888	-7.742	-0.001	-0.008	-0.137	0.000
85	A	92	ASN	0	-0.026	-0.021	5.835	1.326	1.326	0.000	0.000	0.000	0.000
86	A	93	ILE	0	0.034	0.037	5.112	4.525	4.525	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.822	-0.923	4.765	-34.584	-34.456	-0.001	-0.007	-0.119	0.000
88	A	95	ARG	1	0.751	0.848	6.711	30.608	30.608	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.731	0.844	9.061	22.418	22.418	0.000	0.000	0.000	0.000
90	A	97	PHE	0	0.041	0.022	11.944	1.597	1.597	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.008	0.006	14.813	-0.677	-0.677	0.000	0.000	0.000	0.000
92	A	99	ILE	0	-0.005	-0.007	15.767	0.508	0.508	0.000	0.000	0.000	0.000
93	A	100	VAL	0	0.014	-0.013	18.694	0.060	0.060	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.045	0.023	21.874	0.329	0.329	0.000	0.000	0.000	0.000
95	A	102	GLY	0	-0.010	0.006	24.756	0.118	0.118	0.000	0.000	0.000	0.000
96	A	103	LEU	0	-0.053	-0.024	28.558	0.070	0.070	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.815	0.891	30.072	8.714	8.714	0.000	0.000	0.000	0.000
98	A	105	SER	0	-0.031	-0.042	30.854	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	106	SER	0	0.005	-0.002	29.029	0.137	0.137	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.786	0.888	27.660	9.780	9.780	0.000	0.000	0.000	0.000
101	A	108	ILE	0	-0.004	-0.006	21.410	-0.251	-0.251	0.000	0.000	0.000	0.000
102	A	109	TYR	0	-0.022	-0.041	23.686	0.124	0.124	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.004	0.003	17.867	-0.656	-0.656	0.000	0.000	0.000	0.000
104	A	111	ILE	0	0.020	-0.003	19.076	0.487	0.487	0.000	0.000	0.000	0.000
105	A	112	ASP	-1	-0.764	-0.856	15.213	-19.738	-19.738	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.031	-0.032	14.571	0.679	0.679	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.849	0.935	9.162	25.956	25.956	0.000	0.000	0.000	0.000
108	A	115	PRO	0	0.021	0.000	14.532	0.430	0.430	0.000	0.000	0.000	0.000
109	A	116	ASN	0	-0.006	-0.012	15.596	-0.304	-0.304	0.000	0.000	0.000	0.000
110	A	117	PRO	0	0.040	0.026	15.202	0.468	0.468	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.879	0.922	17.963	12.390	12.390	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.871	-0.923	21.043	-11.357	-11.357	0.000	0.000	0.000	0.000
113	A	120	PRO	0	-0.007	0.000	19.423	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.859	0.920	20.535	13.095	13.095	0.000	0.000	0.000	0.000
115	A	122	ILE	0	-0.002	0.000	21.141	-0.674	-0.674	0.000	0.000	0.000	0.000
116	A	123	ILE	0	-0.050	-0.023	18.188	0.288	0.288	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.815	0.892	20.883	14.268	14.268	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.009	-0.004	23.149	-0.144	-0.144	0.000	0.000	0.000	0.000
119	A	126	ILE	0	-0.001	0.011	21.325	0.090	0.090	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.729	-0.850	25.968	-10.050	-10.050	0.000	0.000	0.000	0.000
121	A	128	PRO	0	0.024	0.010	29.456	-0.154	-0.154	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.795	-0.886	31.166	-9.015	-9.015	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.822	-0.873	27.487	-10.598	-10.598	0.000	0.000	0.000	0.000
124	A	131	VAL	0	0.008	-0.005	25.727	-0.213	-0.213	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.829	0.922	27.889	8.981	8.981	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.783	0.880	29.884	10.310	10.310	0.000	0.000	0.000	0.000
127	A	134	VAL	0	-0.025	-0.004	25.183	0.097	0.097	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.045	-0.040	25.810	-0.185	-0.185	0.000	0.000	0.000	0.000
129	A	136	GLY	0	0.050	0.032	27.473	0.038	0.038	0.000	0.000	0.000	0.000
130	A	137	TYR	0	-0.088	-0.072	26.368	0.234	0.234	0.000	0.000	0.000	0.000
131	A	138	SER	0	-0.020	-0.031	30.463	0.027	0.027	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.777	0.851	30.884	8.676	8.676	0.000	0.000	0.000	0.000
133	A	140	LEU	0	0.006	0.004	24.438	-0.104	-0.104	0.000	0.000	0.000	0.000
134	A	141	HIS	1	0.839	0.918	25.580	11.796	11.796	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.056	-0.054	20.310	-0.054	-0.054	0.000	0.000	0.000	0.000
136	A	143	VAL	0	0.025	0.015	16.685	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	144	HIS	1	0.860	0.936	15.237	16.737	16.737	0.000	0.000	0.000	0.000
138	A	146	GLY	0	0.068	0.051	11.292	-0.660	-0.660	0.000	0.000	0.000	0.000
139	A	147	PRO	0	-0.039	-0.016	7.376	-1.887	-1.887	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.844	-0.901	7.683	-24.969	-24.969	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.046	0.036	10.523	0.862	0.862	0.000	0.000	0.000	0.000
142	A	150	ILE	0	0.005	0.005	12.872	-0.935	-0.935	0.000	0.000	0.000	0.000
143	A	151	TYR	0	-0.058	-0.041	13.857	1.732	1.732	0.000	0.000	0.000	0.000
144	A	152	ILE	0	0.024	-0.009	17.531	-0.233	-0.233	0.000	0.000	0.000	0.000
145	A	153	SER	0	-0.017	-0.003	20.769	0.206	0.206	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.010	-0.007	24.117	0.018	0.018	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.025	0.005	27.659	0.052	0.052	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.047	0.006	31.031	0.279	0.279	0.000	0.000	0.000	0.000
149	A	157	ASN	0	-0.023	-0.014	31.886	-0.320	-0.320	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.887	-0.927	33.669	-9.196	-9.196	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.898	-0.932	34.663	-7.749	-7.749	0.000	0.000	0.000	0.000
152	A	160	GLY	0	-0.006	-0.011	36.468	0.064	0.064	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.833	-0.890	37.474	-7.673	-7.673	0.000	0.000	0.000	0.000
154	A	162	GLY	0	0.019	0.004	34.946	-0.306	-0.306	0.000	0.000	0.000	0.000
155	A	163	PRO	0	-0.045	-0.043	32.189	0.217	0.217	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.041	0.046	30.992	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	165	GLY	0	-0.041	-0.033	27.584	0.090	0.090	0.000	0.000	0.000	0.000
158	A	166	ILE	0	-0.039	-0.012	20.843	-0.202	-0.202	0.000	0.000	0.000	0.000
159	A	167	LEU	0	0.018	0.018	22.586	0.299	0.299	0.000	0.000	0.000	0.000
160	A	168	MET	0	-0.017	0.000	16.324	-0.284	-0.284	0.000	0.000	0.000	0.000
161	A	169	LEU	0	0.001	0.013	17.256	0.786	0.786	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.776	-0.876	14.827	-20.895	-20.895	0.000	0.000	0.000	0.000
163	A	171	HIS	0	-0.041	-0.037	8.844	1.490	1.490	0.000	0.000	0.000	0.000
164	A	172	TYR	0	-0.115	-0.064	8.515	-0.527	-0.527	0.000	0.000	0.000	0.000
165	A	173	SER	0	-0.029	-0.034	14.107	0.889	0.889	0.000	0.000	0.000	0.000
166	A	174	PHE	0	-0.036	-0.022	13.441	0.930	0.930	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.783	-0.874	18.002	-12.981	-12.981	0.000	0.000	0.000	0.000
168	A	176	PRO	0	-0.009	-0.024	19.895	-0.714	-0.714	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.037	-0.018	16.972	0.202	0.202	0.000	0.000	0.000	0.000
170	A	178	GLY	0	0.021	0.016	21.595	0.461	0.461	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.819	0.904	23.341	9.953	9.953	0.000	0.000	0.000	0.000
172	A	180	TRP	0	-0.001	-0.003	19.080	-0.088	-0.088	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.768	-0.851	22.600	-11.875	-11.875	0.000	0.000	0.000	0.000
174	A	182	ILE	0	-0.060	-0.029	24.306	0.130	0.130	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.891	-0.954	26.914	-9.434	-9.434	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.809	0.900	28.232	10.106	10.106	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.008	0.006	30.304	0.094	0.094	0.000	0.000	0.000	0.000
178	A	186	ASP	-1	-0.804	-0.871	33.688	-8.731	-8.731	0.000	0.000	0.000	0.000
179	A	187	GLN	0	-0.044	-0.024	29.881	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	188	TYR	0	0.022	0.014	33.007	-0.119	-0.119	0.000	0.000	0.000	0.000
181	A	189	LEU	0	0.052	0.033	33.715	-0.098	-0.098	0.000	0.000	0.000	0.000
182	A	190	ALA	0	-0.003	0.019	28.364	-0.234	-0.234	0.000	0.000	0.000	0.000
183	A	191	TYR	0	-0.033	-0.042	28.317	0.376	0.376	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.768	-0.820	23.349	-13.623	-13.623	0.000	0.000	0.000	0.000
185	A	193	PHE	0	-0.023	-0.034	18.188	0.197	0.197	0.000	0.000	0.000	0.000
186	A	194	TRP	0	-0.034	-0.007	15.342	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	195	TRP	0	-0.011	-0.015	13.301	0.845	0.845	0.000	0.000	0.000	0.000
188	A	196	ASN	0	-0.010	0.002	16.945	-1.071	-1.071	0.000	0.000	0.000	0.000
189	A	197	LEU	0	0.040	0.013	10.976	0.192	0.192	0.000	0.000	0.000	0.000
190	A	198	PRO	0	-0.021	-0.013	13.025	0.100	0.100	0.000	0.000	0.000	0.000
191	A	199	ASN	0	-0.040	-0.022	14.993	1.053	1.053	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.839	-0.906	16.313	-16.177	-16.177	0.000	0.000	0.000	0.000
193	A	201	VAL	0	-0.003	0.015	18.038	0.760	0.760	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.028	-0.016	18.931	-0.863	-0.863	0.000	0.000	0.000	0.000
195	A	203	VAL	0	0.000	0.001	20.959	0.648	0.648	0.000	0.000	0.000	0.000
196	A	204	SER	0	0.035	0.001	23.397	-0.461	-0.461	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.037	-0.031	26.046	0.265	0.265	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.802	-0.891	29.223	-9.084	-9.084	0.000	0.000	0.000	0.000
199	A	207	TRP	0	0.019	0.008	32.446	0.103	0.103	0.000	0.000	0.000	0.000
200	A	208	ALA	0	0.056	-0.005	34.071	0.287	0.287	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.000	0.027	34.999	-0.242	-0.242	0.000	0.000	0.000	0.000
202	A	210	PRO	0	0.027	0.013	34.030	0.163	0.163	0.000	0.000	0.000	0.000
203	A	211	ASN	0	0.003	-0.012	36.636	0.031	0.031	0.000	0.000	0.000	0.000
204	A	212	THR	0	-0.066	-0.028	39.363	0.318	0.318	0.000	0.000	0.000	0.000
205	A	213	ILE	0	-0.042	0.004	34.910	0.090	0.090	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.762	-0.854	36.276	-8.557	-8.557	0.000	0.000	0.000	0.000
207	A	215	ASP	-1	-0.888	-0.932	38.882	-7.357	-7.357	0.000	0.000	0.000	0.000
208	A	216	GLY	0	-0.021	-0.010	40.909	0.211	0.211	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.002	0.021	41.059	0.073	0.073	0.000	0.000	0.000	0.000
210	A	218	LYS	1	0.855	0.919	42.427	7.337	7.337	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.053	0.013	45.306	-0.076	-0.076	0.000	0.000	0.000	0.000
212	A	220	GLU	-1	-0.854	-0.937	47.166	-6.618	-6.618	0.000	0.000	0.000	0.000
213	A	221	HIS	0	-0.044	-0.024	43.769	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.025	-0.012	41.873	-0.138	-0.138	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.838	0.899	43.033	6.443	6.443	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.797	-0.879	44.376	-6.803	-6.803	0.000	0.000	0.000	0.000
217	A	225	ARG	1	0.924	0.969	41.617	7.095	7.095	0.000	0.000	0.000	0.000
218	A	226	TYR	0	-0.021	-0.019	37.823	-0.216	-0.216	0.000	0.000	0.000	0.000
219	A	227	GLY	0	0.031	0.016	36.316	0.149	0.149	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.055	-0.050	36.108	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	229	ARG	1	0.816	0.891	33.994	8.796	8.796	0.000	0.000	0.000	0.000
222	A	230	ILE	0	-0.012	0.012	27.111	-0.217	-0.217	0.000	0.000	0.000	0.000
223	A	231	HIS	0	-0.037	-0.037	28.623	0.180	0.180	0.000	0.000	0.000	0.000
224	A	232	PHE	0	0.044	0.002	25.981	-0.437	-0.437	0.000	0.000	0.000	0.000
225	A	233	TRP	0	-0.031	-0.038	23.223	0.386	0.386	0.000	0.000	0.000	0.000
226	A	234	ASP	-1	-0.778	-0.859	22.002	-13.924	-13.924	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.001	-0.015	16.075	0.193	0.193	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.884	0.931	17.425	15.792	15.792	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.767	0.853	19.368	13.158	13.158	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.868	0.934	20.038	14.396	14.396	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.948	0.976	22.907	11.548	11.548	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.844	0.919	25.942	9.397	9.397	0.000	0.000	0.000	0.000
233	A	241	ILE	0	-0.046	-0.018	25.796	0.395	0.395	0.000	0.000	0.000	0.000
234	A	242	HIS	0	0.019	0.017	29.105	0.309	0.309	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.024	0.000	30.340	-0.192	-0.192	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.014	-0.002	32.473	0.248	0.248	0.000	0.000	0.000	0.000
237	A	245	THR	0	0.031	0.017	34.413	-0.238	-0.238	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.007	0.008	32.213	0.062	0.062	0.000	0.000	0.000	0.000
239	A	247	GLY	0	0.053	0.028	36.743	0.082	0.082	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.942	-0.980	40.549	-7.150	-7.150	0.000	0.000	0.000	0.000
241	A	249	GLU	-1	-0.816	-0.900	42.716	-7.467	-7.467	0.000	0.000	0.000	0.000
242	A	250	ASN	0	-0.104	-0.053	38.955	0.103	0.103	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.792	0.871	38.829	7.560	7.560	0.000	0.000	0.000	0.000
244	A	252	MET	0	-0.044	-0.009	35.406	-0.087	-0.087	0.000	0.000	0.000	0.000
245	A	253	ALA	0	0.083	0.042	32.146	-0.062	-0.062	0.000	0.000	0.000	0.000
246	A	254	LEU	0	0.001	-0.010	30.391	-0.159	-0.159	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.740	-0.810	25.481	-12.387	-12.387	0.000	0.000	0.000	0.000
248	A	256	LEU	0	-0.044	-0.020	23.784	0.222	0.222	0.000	0.000	0.000	0.000
249	A	257	ARG	1	0.761	0.853	22.221	12.278	12.278	0.000	0.000	0.000	0.000
250	A	258	PRO	0	-0.001	0.003	19.505	0.580	0.580	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.018	0.004	21.117	-0.119	-0.119	0.000	0.000	0.000	0.000
252	A	260	HIS	1	0.798	0.877	16.342	15.468	15.468	0.000	0.000	0.000	0.000
253	A	261	ASP	-1	-0.775	-0.868	16.092	-17.452	-17.452	0.000	0.000	0.000	0.000
254	A	262	PRO	0	0.023	0.020	14.254	0.776	0.776	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.092	-0.069	17.371	0.821	0.821	0.000	0.000	0.000	0.000
256	A	264	LYS	1	0.854	0.917	20.115	14.806	14.806	0.000	0.000	0.000	0.000
257	A	265	LEU	0	0.003	0.014	21.879	-0.336	-0.336	0.000	0.000	0.000	0.000
258	A	266	MET	0	-0.011	-0.021	23.429	0.631	0.631	0.000	0.000	0.000	0.000
259	A	267	GLY	0	0.023	0.017	23.590	-0.757	-0.757	0.000	0.000	0.000	0.000
260	A	268	PHE	0	0.014	0.012	25.388	0.555	0.555	0.000	0.000	0.000	0.000
261	A	269	ILE	0	-0.006	0.004	26.701	-0.449	-0.449	0.000	0.000	0.000	0.000
262	A	270	ASN	0	-0.019	-0.026	29.297	0.035	0.035	0.000	0.000	0.000	0.000
263	A	271	MET	0	-0.035	0.025	32.173	-0.171	-0.171	0.000	0.000	0.000	0.000
264	A	272	VAL	0	0.019	0.009	34.732	0.190	0.190	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.009	0.003	37.017	0.181	0.181	0.000	0.000	0.000	0.000
266	A	274	SER	0	0.016	0.008	40.684	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.010	-0.032	43.169	0.139	0.139	0.000	0.000	0.000	0.000
268	A	276	LYS	1	0.865	0.929	46.010	6.900	6.900	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.818	-0.866	45.903	-6.828	-6.828	0.000	0.000	0.000	0.000
270	A	278	LEU	0	-0.040	-0.006	44.819	0.005	0.005	0.000	0.000	0.000	0.000
271	A	279	SER	0	-0.016	-0.025	42.755	-0.158	-0.158	0.000	0.000	0.000	0.000
272	A	280	SER	0	-0.017	-0.026	37.632	-0.048	-0.048	0.000	0.000	0.000	0.000
273	A	281	SER	0	-0.012	-0.011	37.589	0.020	0.020	0.000	0.000	0.000	0.000
274	A	282	ILE	0	-0.032	-0.013	31.546	-0.224	-0.224	0.000	0.000	0.000	0.000
275	A	283	TRP	0	0.026	0.003	32.574	0.255	0.255	0.000	0.000	0.000	0.000
276	A	284	LEU	0	0.020	0.024	29.093	-0.396	-0.396	0.000	0.000	0.000	0.000
277	A	285	TRP	0	-0.011	-0.022	22.559	0.224	0.224	0.000	0.000	0.000	0.000
278	A	286	PHE	0	0.023	-0.009	27.618	-0.541	-0.541	0.000	0.000	0.000	0.000
279	A	287	TYR	0	-0.044	-0.013	26.476	0.258	0.258	0.000	0.000	0.000	0.000
280	A	288	GLU	-1	-0.911	-0.968	28.366	-9.913	-9.913	0.000	0.000	0.000	0.000
281	A	289	ASP	-1	-0.833	-0.913	31.330	-8.646	-8.646	0.000	0.000	0.000	0.000
282	A	290	GLY	0	-0.026	-0.006	30.473	0.148	0.148	0.000	0.000	0.000	0.000
283	A	291	LYS	1	0.794	0.899	31.457	8.906	8.906	0.000	0.000	0.000	0.000
284	A	292	TRP	0	0.025	0.004	24.127	-0.302	-0.302	0.000	0.000	0.000	0.000
285	A	293	ASN	0	-0.038	-0.011	30.756	0.676	0.676	0.000	0.000	0.000	0.000
286	A	294	ALA	0	0.016	-0.015	31.403	-0.389	-0.389	0.000	0.000	0.000	0.000
287	A	295	GLU	-1	-0.919	-0.949	33.532	-8.394	-8.394	0.000	0.000	0.000	0.000
288	A	296	LYS	1	0.808	0.906	34.925	7.428	7.428	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.009	-0.004	32.894	0.160	0.160	0.000	0.000	0.000	0.000
290	A	298	ILE	0	-0.049	-0.027	33.241	0.063	0.063	0.000	0.000	0.000	0.000
291	A	299	GLU	-1	-0.864	-0.924	37.203	-7.522	-7.522	0.000	0.000	0.000	0.000
292	A	300	ILE	0	-0.051	-0.022	37.149	0.062	0.062	0.000	0.000	0.000	0.000
293	A	301	PRO	0	0.047	0.017	41.433	-0.042	-0.042	0.000	0.000	0.000	0.000
294	A	302	ALA	0	0.032	0.010	44.276	-0.113	-0.113	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.924	-0.954	45.320	-6.775	-6.775	0.000	0.000	0.000	0.000
296	A	304	PRO	0	-0.024	-0.013	47.842	0.026	0.026	0.000	0.000	0.000	0.000
297	A	305	LEU	0	-0.016	-0.026	49.419	0.021	0.021	0.000	0.000	0.000	0.000
298	A	306	GLU	-1	-0.861	-0.922	52.545	-5.446	-5.446	0.000	0.000	0.000	0.000
299	A	307	GLY	0	-0.016	0.001	54.586	0.080	0.080	0.000	0.000	0.000	0.000
300	A	308	ASN	0	-0.029	-0.035	51.526	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	309	LEU	0	0.045	0.047	49.600	-0.136	-0.136	0.000	0.000	0.000	0.000
302	A	310	PRO	0	0.039	0.033	46.771	0.145	0.145	0.000	0.000	0.000	0.000
303	A	311	GLU	-1	-0.799	-0.912	50.014	-5.950	-5.950	0.000	0.000	0.000	0.000
304	A	312	ILE	0	-0.042	-0.008	44.754	0.076	0.076	0.000	0.000	0.000	0.000
305	A	313	LEU	0	0.002	-0.009	45.446	-0.073	-0.073	0.000	0.000	0.000	0.000
306	A	314	LYS	1	0.795	0.883	49.606	6.044	6.044	0.000	0.000	0.000	0.000
307	A	315	PRO	0	-0.034	-0.017	52.171	0.095	0.095	0.000	0.000	0.000	0.000
308	A	316	PHE	0	-0.007	-0.003	49.060	0.063	0.063	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.810	0.909	52.888	5.518	5.518	0.000	0.000	0.000	0.000
310	A	318	ALA	0	0.047	0.028	49.593	0.035	0.035	0.000	0.000	0.000	0.000
311	A	319	VAL	0	-0.021	-0.003	44.383	-0.036	-0.036	0.000	0.000	0.000	0.000
312	A	320	PRO	0	0.057	0.031	42.482	-0.046	-0.046	0.000	0.000	0.000	0.000
313	A	321	PRO	0	0.002	-0.021	39.253	-0.068	-0.068	0.000	0.000	0.000	0.000
314	A	322	LEU	0	0.002	0.003	38.316	-0.125	-0.125	0.000	0.000	0.000	0.000
315	A	323	VAL	0	0.000	0.009	33.052	-0.137	-0.137	0.000	0.000	0.000	0.000
316	A	324	THR	0	-0.015	-0.020	32.896	0.028	0.028	0.000	0.000	0.000	0.000
317	A	325	ASP	-1	-0.759	-0.889	26.825	-12.046	-12.046	0.000	0.000	0.000	0.000
318	A	326	ILE	0	-0.058	-0.028	26.895	0.367	0.367	0.000	0.000	0.000	0.000
319	A	327	ASP	-1	-0.794	-0.901	22.117	-14.439	-14.439	0.000	0.000	0.000	0.000
320	A	328	ILE	0	0.003	-0.006	22.338	0.568	0.568	0.000	0.000	0.000	0.000
321	A	329	SER	0	-0.003	-0.013	21.443	-0.592	-0.592	0.000	0.000	0.000	0.000
322	A	330	LEU	0	-0.020	-0.017	15.589	-0.233	-0.233	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.834	-0.908	18.652	-13.596	-13.596	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.840	-0.913	20.231	-14.975	-14.975	0.000	0.000	0.000	0.000
325	A	333	LYS	1	0.863	0.959	22.754	11.059	11.059	0.000	0.000	0.000	0.000
326	A	334	PHE	0	-0.021	-0.018	25.540	0.609	0.609	0.000	0.000	0.000	0.000
327	A	335	LEU	0	0.021	0.024	25.972	-0.465	-0.465	0.000	0.000	0.000	0.000
328	A	336	TYR	0	-0.011	-0.011	25.794	0.596	0.596	0.000	0.000	0.000	0.000
329	A	337	LEU	0	0.008	0.003	29.028	-0.156	-0.156	0.000	0.000	0.000	0.000
330	A	338	SER	0	0.005	0.003	31.673	0.229	0.229	0.000	0.000	0.000	0.000
331	A	339	LEU	0	-0.044	-0.034	33.192	0.114	0.114	0.000	0.000	0.000	0.000
332	A	340	TRP	0	0.027	0.009	35.741	0.275	0.275	0.000	0.000	0.000	0.000
333	A	341	GLY	0	0.050	0.037	37.581	0.151	0.151	0.000	0.000	0.000	0.000
334	A	342	ILE	0	-0.014	0.004	40.982	0.135	0.135	0.000	0.000	0.000	0.000
335	A	343	GLY	0	0.026	0.012	39.802	0.179	0.179	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.785	-0.880	37.896	-7.648	-7.648	0.000	0.000	0.000	0.000
337	A	345	VAL	0	0.017	0.017	31.086	-0.184	-0.184	0.000	0.000	0.000	0.000
338	A	346	ARG	1	0.838	0.909	33.326	8.420	8.420	0.000	0.000	0.000	0.000
339	A	347	GLN	0	0.082	0.064	28.946	0.007	0.007	0.000	0.000	0.000	0.000
340	A	348	TYR	0	0.027	-0.006	31.158	0.475	0.475	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.804	-0.873	30.495	-10.514	-10.514	0.000	0.000	0.000	0.000
342	A	350	ILE	0	0.001	-0.016	26.151	0.360	0.360	0.000	0.000	0.000	0.000
343	A	351	SER	0	-0.021	-0.046	29.049	-0.337	-0.337	0.000	0.000	0.000	0.000
344	A	352	ASN	0	-0.047	-0.019	30.080	-0.147	-0.147	0.000	0.000	0.000	0.000
345	A	353	PRO	0	0.032	0.013	28.130	0.232	0.232	0.000	0.000	0.000	0.000
346	A	354	PHE	0	0.052	0.031	30.705	0.048	0.048	0.000	0.000	0.000	0.000
347	A	355	LYS	1	0.871	0.935	34.118	8.284	8.284	0.000	0.000	0.000	0.000
348	A	356	PRO	0	0.026	0.023	32.674	0.045	0.045	0.000	0.000	0.000	0.000
349	A	357	VAL	0	-0.045	-0.018	34.341	0.365	0.365	0.000	0.000	0.000	0.000
350	A	358	LEU	0	-0.076	-0.024	34.934	-0.214	-0.214	0.000	0.000	0.000	0.000
351	A	359	THR	0	-0.024	-0.037	32.766	0.182	0.182	0.000	0.000	0.000	0.000
352	A	360	GLY	0	0.003	-0.002	34.718	0.039	0.039	0.000	0.000	0.000	0.000
353	A	361	LYS	1	0.822	0.894	35.476	7.560	7.560	0.000	0.000	0.000	0.000
354	A	362	VAL	0	0.011	0.026	34.387	0.144	0.144	0.000	0.000	0.000	0.000
355	A	363	LYS	1	0.824	0.899	37.413	7.321	7.321	0.000	0.000	0.000	0.000
356	A	364	LEU	0	-0.005	-0.013	34.470	-0.045	-0.045	0.000	0.000	0.000	0.000
357	A	365	GLY	0	0.044	0.029	38.783	-0.099	-0.099	0.000	0.000	0.000	0.000
358	A	366	GLY	0	0.002	-0.013	40.952	0.092	0.092	0.000	0.000	0.000	0.000
359	A	367	ILE	0	-0.037	-0.015	42.230	0.172	0.172	0.000	0.000	0.000	0.000
360	A	368	PHE	0	-0.037	-0.013	44.987	0.145	0.145	0.000	0.000	0.000	0.000
361	A	369	HIS	0	0.026	0.007	42.306	0.200	0.200	0.000	0.000	0.000	0.000
362	A	370	ARG	1	0.802	0.885	43.915	7.043	7.043	0.000	0.000	0.000	0.000
363	A	371	ALA	0	0.006	0.026	41.833	0.076	0.076	0.000	0.000	0.000	0.000
364	A	372	ASP	-1	-0.766	-0.884	41.891	-7.101	-7.101	0.000	0.000	0.000	0.000
365	A	373	HIS	0	0.051	0.028	35.064	0.128	0.128	0.000	0.000	0.000	0.000
366	A	374	PRO	0	0.001	-0.006	38.057	0.174	0.174	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.059	-0.023	39.021	0.112	0.112	0.000	0.000	0.000	0.000
368	A	376	GLY	0	-0.011	-0.006	40.856	0.069	0.069	0.000	0.000	0.000	0.000
369	A	377	HIS	1	0.843	0.921	37.770	8.163	8.163	0.000	0.000	0.000	0.000
370	A	378	LYS	1	0.910	0.941	41.161	6.669	6.669	0.000	0.000	0.000	0.000
371	A	379	LEU	0	-0.049	-0.005	37.653	-0.137	-0.137	0.000	0.000	0.000	0.000
372	A	380	THR	0	0.038	0.035	40.343	0.052	0.052	0.000	0.000	0.000	0.000
373	A	381	GLY	0	0.045	0.019	38.984	-0.226	-0.226	0.000	0.000	0.000	0.000
374	A	382	ALA	0	-0.007	0.008	37.860	0.195	0.195	0.000	0.000	0.000	0.000
375	A	383	PRO	0	-0.005	-0.001	33.393	-0.196	-0.196	0.000	0.000	0.000	0.000
376	A	384	GLN	0	0.013	0.028	30.447	0.132	0.132	0.000	0.000	0.000	0.000
377	A	385	MET	0	-0.047	0.019	25.586	-0.036	-0.036	0.000	0.000	0.000	0.000
378	A	386	LEU	0	-0.027	-0.025	26.706	0.300	0.300	0.000	0.000	0.000	0.000
379	A	387	GLU	-1	-0.734	-0.828	20.191	-15.465	-15.465	0.000	0.000	0.000	0.000
380	A	388	ILE	0	-0.036	-0.002	21.597	0.489	0.489	0.000	0.000	0.000	0.000
381	A	389	SER	0	-0.020	-0.028	19.194	-0.643	-0.643	0.000	0.000	0.000	0.000
382	A	390	ARG	1	0.850	0.905	12.769	19.879	19.879	0.000	0.000	0.000	0.000
383	A	391	ASP	-1	-0.803	-0.878	16.856	-14.029	-14.029	0.000	0.000	0.000	0.000
384	A	392	GLY	0	-0.027	-0.017	19.234	0.573	0.573	0.000	0.000	0.000	0.000
385	A	393	ARG	1	0.896	0.957	22.094	12.868	12.868	0.000	0.000	0.000	0.000
386	A	394	ARG	1	0.752	0.847	20.087	14.011	14.011	0.000	0.000	0.000	0.000
387	A	395	VAL	0	0.017	0.013	23.641	-0.528	-0.528	0.000	0.000	0.000	0.000
388	A	396	TYR	0	-0.043	-0.054	21.919	0.713	0.713	0.000	0.000	0.000	0.000
389	A	397	VAL	0	0.003	0.002	26.394	-0.084	-0.084	0.000	0.000	0.000	0.000
390	A	398	THR	0	-0.029	-0.036	28.348	0.200	0.200	0.000	0.000	0.000	0.000
391	A	399	ASN	0	0.034	-0.014	30.970	-0.183	-0.183	0.000	0.000	0.000	0.000
392	A	400	SER	0	-0.042	-0.015	33.260	0.197	0.197	0.000	0.000	0.000	0.000
393	A	401	LEU	0	-0.009	0.008	32.796	-0.308	-0.308	0.000	0.000	0.000	0.000
394	A	402	TYR	0	0.015	-0.011	32.996	-0.251	-0.251	0.000	0.000	0.000	0.000
395	A	403	SER	0	0.030	-0.011	35.205	0.402	0.402	0.000	0.000	0.000	0.000
396	A	404	THR	0	-0.041	-0.040	37.649	0.139	0.139	0.000	0.000	0.000	0.000
397	A	405	TRP	0	0.005	-0.008	38.039	0.172	0.172	0.000	0.000	0.000	0.000
398	A	406	ASP	-1	-0.713	-0.852	37.207	-8.532	-8.532	0.000	0.000	0.000	0.000
399	A	407	ASN	0	-0.016	-0.009	40.063	0.067	0.067	0.000	0.000	0.000	0.000
400	A	408	GLN	0	-0.030	-0.013	42.919	0.034	0.034	0.000	0.000	0.000	0.000
401	A	409	PHE	0	0.007	-0.010	41.705	0.162	0.162	0.000	0.000	0.000	0.000
402	A	410	TYR	0	-0.020	-0.029	40.293	0.151	0.151	0.000	0.000	0.000	0.000
403	A	411	PRO	0	-0.002	0.002	44.258	-0.058	-0.058	0.000	0.000	0.000	0.000
404	A	412	GLU	-1	-0.912	-0.941	46.499	-6.632	-6.632	0.000	0.000	0.000	0.000
405	A	413	GLY	0	-0.003	0.010	44.420	0.045	0.045	0.000	0.000	0.000	0.000
406	A	414	LEU	0	-0.079	-0.027	37.036	-0.023	-0.023	0.000	0.000	0.000	0.000
407	A	415	LYS	1	0.851	0.917	38.978	7.245	7.245	0.000	0.000	0.000	0.000
408	A	416	GLY	0	0.027	0.029	34.907	-0.046	-0.046	0.000	0.000	0.000	0.000
409	A	417	TRP	0	-0.030	-0.019	33.095	0.022	0.022	0.000	0.000	0.000	0.000
410	A	418	MET	0	-0.018	0.002	25.756	-0.380	-0.380	0.000	0.000	0.000	0.000
411	A	419	VAL	0	-0.013	0.005	30.970	0.187	0.187	0.000	0.000	0.000	0.000
412	A	420	LYS	1	0.833	0.928	26.472	10.175	10.175	0.000	0.000	0.000	0.000
413	A	421	LEU	0	-0.006	-0.001	28.681	0.433	0.433	0.000	0.000	0.000	0.000
414	A	422	ASN	0	-0.039	-0.041	28.113	-0.785	-0.785	0.000	0.000	0.000	0.000
415	A	423	ALA	0	0.023	0.011	27.059	0.376	0.376	0.000	0.000	0.000	0.000
416	A	424	ASN	0	-0.010	-0.014	27.903	-0.509	-0.509	0.000	0.000	0.000	0.000
417	A	425	PRO	0	0.033	0.016	25.698	0.028	0.028	0.000	0.000	0.000	0.000
418	A	426	SER	0	-0.036	-0.033	27.719	-0.182	-0.182	0.000	0.000	0.000	0.000
419	A	427	GLY	0	0.003	0.019	31.085	0.267	0.267	0.000	0.000	0.000	0.000
420	A	428	GLY	0	0.011	-0.001	32.780	0.252	0.252	0.000	0.000	0.000	0.000
421	A	429	LEU	0	-0.059	-0.038	30.946	-0.377	-0.377	0.000	0.000	0.000	0.000
422	A	430	GLU	-1	-0.883	-0.935	32.601	-7.962	-7.962	0.000	0.000	0.000	0.000
423	A	431	ILE	0	-0.007	-0.009	32.751	-0.327	-0.327	0.000	0.000	0.000	0.000
424	A	432	ASP	-1	-0.811	-0.886	31.024	-9.561	-9.561	0.000	0.000	0.000	0.000
425	A	433	LYS	1	0.895	0.944	33.155	7.868	7.868	0.000	0.000	0.000	0.000
426	A	434	GLU	-1	-0.865	-0.941	33.462	-8.211	-8.211	0.000	0.000	0.000	0.000
427	A	435	PHE	0	-0.061	-0.025	27.203	-0.063	-0.063	0.000	0.000	0.000	0.000
428	A	436	PHE	0	-0.039	-0.041	31.963	0.163	0.163	0.000	0.000	0.000	0.000
429	A	437	VAL	0	-0.028	0.002	29.211	0.020	0.020	0.000	0.000	0.000	0.000
430	A	438	ASP	-1	-0.842	-0.930	32.528	-8.148	-8.148	0.000	0.000	0.000	0.000
431	A	439	PHE	0	-0.013	-0.021	29.109	-0.217	-0.217	0.000	0.000	0.000	0.000
432	A	440	GLY	0	0.009	0.009	35.081	0.051	0.051	0.000	0.000	0.000	0.000
433	A	441	GLU	-1	-0.870	-0.939	38.904	-7.365	-7.365	0.000	0.000	0.000	0.000
434	A	442	ALA	0	-0.054	0.001	34.605	0.008	0.008	0.000	0.000	0.000	0.000
435	A	443	ARG	1	0.817	0.883	34.844	8.260	8.260	0.000	0.000	0.000	0.000
436	A	444	SER	0	0.000	-0.016	30.304	-0.133	-0.133	0.000	0.000	0.000	0.000
437	A	445	HIS	0	0.040	-0.006	28.482	-0.124	-0.124	0.000	0.000	0.000	0.000
438	A	446	GLN	0	0.047	0.053	21.854	-0.083	-0.083	0.000	0.000	0.000	0.000
439	A	447	VAL	0	0.044	0.014	21.878	0.020	0.020	0.000	0.000	0.000	0.000
440	A	448	ARG	1	0.767	0.870	17.801	15.323	15.323	0.000	0.000	0.000	0.000
441	A	449	LEU	0	-0.015	0.000	17.022	0.521	0.521	0.000	0.000	0.000	0.000
442	A	450	SER	0	0.003	0.001	15.128	-0.885	-0.885	0.000	0.000	0.000	0.000
443	A	451	GLY	0	0.028	0.002	10.982	0.215	0.215	0.000	0.000	0.000	0.000
444	A	452	GLY	0	0.008	0.024	11.235	-1.612	-1.612	0.000	0.000	0.000	0.000
445	A	453	ASP	-1	-0.784	-0.910	13.318	-16.540	-16.540	0.000	0.000	0.000	0.000
446	A	454	ALA	0	-0.011	0.013	15.751	-1.033	-1.033	0.000	0.000	0.000	0.000
447	A	455	SER	0	0.009	-0.041	18.096	-0.365	-0.365	0.000	0.000	0.000	0.000
448	A	456	SER	0	-0.053	-0.044	13.588	0.018	0.018	0.000	0.000	0.000	0.000
449	A	457	ASP	-1	-0.761	-0.817	10.232	-28.188	-28.188	0.000	0.000	0.000	0.000
450	A	458	SER	0	-0.012	0.010	11.941	1.741	1.741	0.000	0.000	0.000	0.000
451	A	459	TYR	0	0.003	-0.009	10.175	-2.547	-2.547	0.000	0.000	0.000	0.000
452	A	461	TYR	0	-0.025	-0.018	7.253	2.820	2.820	0.000	0.000	0.000	0.000
453	A	462	PRO	0	-0.019	-0.005	13.131	0.171	0.171	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)