FMO DATABASE

FMODB ID: 2NY1R

Calculation Name: 3JUR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JUR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYR8

Base Structure: X-ray

Registration Date: 2023-09-24

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	444
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8636049.36391
FMO2-HF: Nuclear repulsion	8460909.538398
FMO2-HF: Total energy	-175139.825512
FMO2-MP2: Total energy	-175652.7328

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:5:GLU)

Summations of interaction energy for fragment #1(A:5: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.
-32.065	-27.515	1.11	-2.027	-3.633	0.005

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.910 / q_NPA : -0.957

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	7	ALA	0	0.071	0.032	3.805	-7.876	-5.679	-0.017	-1.019	-1.161	0.003
4	A	8	LYS	1	0.836	0.901	2.594	-44.111	-43.088	1.091	-0.575	-1.539	0.001
5	A	9	LYS	1	0.947	0.966	3.209	-43.007	-41.823	0.037	-0.426	-0.795	0.001
6	A	10	ILE	0	0.004	0.016	5.301	-3.879	-3.733	-0.001	-0.007	-0.138	0.000
7	A	11	GLU	-1	-0.739	-0.834	7.771	22.417	22.417	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.797	-0.897	6.168	30.427	30.427	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.822	-0.879	9.393	16.924	16.924	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.023	-0.008	11.351	-1.712	-1.712	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.012	-0.012	11.471	-1.313	-1.313	0.000	0.000	0.000	0.000
12	A	16	ASN	0	-0.059	-0.023	12.075	-1.760	-1.760	0.000	0.000	0.000	0.000
13	A	17	HIS	1	0.787	0.894	15.060	-17.656	-17.656	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.004	0.016	17.570	-0.680	-0.680	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.833	0.896	18.679	-13.512	-13.512	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.761	-0.866	22.369	12.131	12.131	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.043	0.000	25.747	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	22	GLN	0	-0.007	-0.006	28.775	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	23	ILE	0	0.002	-0.003	31.364	-0.111	-0.111	0.000	0.000	0.000	0.000
20	A	24	PRO	0	-0.047	-0.018	34.684	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.860	-0.914	37.972	7.718	7.718	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.852	0.921	39.492	-7.238	-7.238	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.893	-0.933	41.277	7.504	7.504	0.000	0.000	0.000	0.000
24	A	28	VAL	0	0.031	0.026	43.395	-0.172	-0.172	0.000	0.000	0.000	0.000
25	A	29	ASN	0	0.045	0.022	44.787	0.177	0.177	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.046	0.023	45.743	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.027	-0.021	47.886	-0.121	-0.121	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.900	-0.938	50.096	6.016	6.016	0.000	0.000	0.000	0.000
29	A	33	PHE	0	-0.040	-0.024	48.983	-0.101	-0.101	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.041	-0.018	52.477	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.004	0.020	50.159	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.919	0.946	52.176	-5.542	-5.542	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.061	0.046	50.057	0.040	0.040	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.813	-0.912	50.717	5.701	5.701	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.016	0.010	50.861	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.824	0.896	51.797	-5.480	-5.480	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.027	-0.029	53.894	-0.077	-0.077	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.756	-0.826	51.983	6.132	6.132	0.000	0.000	0.000	0.000
39	A	43	CYS	0	-0.018	-0.005	49.043	-0.083	-0.083	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.016	-0.038	48.666	0.131	0.131	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.820	-0.904	48.950	6.078	6.078	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.045	-0.013	49.631	0.008	0.008	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.057	0.019	43.263	0.061	0.061	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.848	0.921	46.115	-6.097	-6.097	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.885	0.926	47.794	-5.781	-5.781	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.030	0.028	46.399	0.004	0.004	0.000	0.000	0.000	0.000
47	A	51	ILE	0	0.013	0.002	41.967	0.075	0.075	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.849	-0.914	44.479	6.652	6.652	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.918	-0.977	46.962	6.133	6.133	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.012	0.014	41.958	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	55	SER	0	0.000	-0.007	42.534	0.095	0.095	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.865	0.937	43.588	-6.092	-6.092	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.046	-0.017	45.271	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.024	-0.010	42.020	0.028	0.028	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.003	-0.001	39.462	0.228	0.228	0.000	0.000	0.000	0.000
56	A	60	GLY	0	-0.022	-0.007	39.107	-0.188	-0.188	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.808	0.886	36.916	-7.747	-7.747	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.013	-0.012	39.722	-0.227	-0.227	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.026	-0.013	40.646	0.177	0.177	0.000	0.000	0.000	0.000
60	A	64	VAL	0	0.017	-0.001	41.770	-0.203	-0.203	0.000	0.000	0.000	0.000
61	A	65	PRO	0	-0.003	0.003	42.739	0.159	0.159	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.860	-0.941	45.041	6.681	6.681	0.000	0.000	0.000	0.000
63	A	67	GLY	0	-0.001	-0.001	46.104	-0.150	-0.150	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.038	-0.020	46.067	0.171	0.171	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.007	-0.015	45.989	-0.196	-0.196	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.007	0.011	46.601	0.141	0.141	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.010	-0.013	44.794	-0.129	-0.129	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.027	0.023	46.971	0.042	0.042	0.000	0.000	0.000	0.000
69	A	73	PRO	0	0.008	0.012	43.327	0.092	0.092	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.035	-0.014	40.804	-0.118	-0.118	0.000	0.000	0.000	0.000
71	A	75	HIS	0	-0.047	-0.036	40.662	0.141	0.141	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.012	-0.008	35.811	-0.122	-0.122	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.897	0.927	39.186	-7.006	-7.006	0.000	0.000	0.000	0.000
74	A	78	SER	0	0.037	-0.001	36.011	0.147	0.147	0.000	0.000	0.000	0.000
75	A	79	ASN	0	-0.017	0.006	35.262	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.022	0.006	36.357	-0.198	-0.198	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.799	-0.875	34.514	8.941	8.941	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.030	-0.012	36.115	-0.291	-0.291	0.000	0.000	0.000	0.000
79	A	83	HIS	0	0.027	0.020	35.903	0.016	0.016	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.013	-0.024	37.178	-0.285	-0.285	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.898	0.942	38.110	-7.337	-7.337	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.000	0.018	40.572	0.007	0.007	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.042	-0.026	41.277	0.213	0.213	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.005	0.014	40.295	-0.204	-0.204	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.813	0.879	42.343	-6.663	-6.663	0.000	0.000	0.000	0.000
86	A	90	PHE	0	0.030	0.010	40.304	-0.129	-0.129	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.006	0.012	45.192	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.010	0.015	46.950	0.037	0.037	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.869	-0.943	48.195	5.900	5.900	0.000	0.000	0.000	0.000
90	A	94	PRO	0	0.018	-0.017	48.309	0.051	0.051	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.880	-0.927	49.187	5.743	5.743	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.823	0.894	49.301	-6.021	-6.021	0.000	0.000	0.000	0.000
93	A	97	TYR	0	-0.099	-0.057	43.984	0.117	0.117	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.030	0.007	46.501	0.106	0.106	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.005	-0.008	48.535	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.026	-0.009	45.612	0.099	0.099	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.003	0.008	40.841	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.003	0.013	37.261	0.011	0.011	0.000	0.000	0.000	0.000
99	A	103	THR	0	0.020	-0.003	37.071	0.175	0.175	0.000	0.000	0.000	0.000
100	A	104	ARG	1	0.798	0.868	29.809	-9.678	-9.678	0.000	0.000	0.000	0.000
101	A	105	PHE	0	-0.014	-0.006	36.192	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.887	-0.950	33.457	8.455	8.455	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.018	0.018	31.778	0.040	0.040	0.000	0.000	0.000	0.000
104	A	108	ILE	0	-0.038	-0.017	32.576	0.093	0.093	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.748	-0.848	34.268	8.771	8.771	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.029	-0.009	37.213	-0.186	-0.186	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.041	0.034	40.574	0.106	0.106	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.023	-0.040	41.644	-0.319	-0.319	0.000	0.000	0.000	0.000
109	A	113	TYR	0	-0.001	-0.006	43.804	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	114	SER	0	0.001	0.006	42.101	0.176	0.176	0.000	0.000	0.000	0.000
111	A	115	PRO	0	-0.028	-0.009	37.483	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.028	0.010	39.253	-0.180	-0.180	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.006	0.009	36.610	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	118	TYR	0	-0.041	-0.041	36.698	0.193	0.193	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.061	0.028	34.589	-0.158	-0.158	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.011	0.017	35.225	0.248	0.248	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.787	-0.848	34.458	8.295	8.295	0.000	0.000	0.000	0.000
118	A	122	CYS	0	-0.070	-0.042	34.354	-0.219	-0.219	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.882	-0.957	30.808	9.697	9.697	0.000	0.000	0.000	0.000
120	A	124	ASN	0	-0.056	-0.040	30.535	0.071	0.071	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.000	0.019	31.192	-0.319	-0.319	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.019	0.003	30.926	0.374	0.374	0.000	0.000	0.000	0.000
123	A	127	ILE	0	-0.032	-0.007	31.669	-0.359	-0.359	0.000	0.000	0.000	0.000
124	A	128	THR	0	0.010	-0.025	31.463	0.242	0.242	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.019	0.029	33.424	-0.277	-0.277	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.004	-0.014	33.991	0.206	0.206	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.021	0.026	35.797	-0.098	-0.098	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.060	-0.038	36.808	0.239	0.239	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.002	0.004	35.247	-0.196	-0.196	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.760	-0.877	38.497	7.286	7.286	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.043	0.008	40.561	-0.142	-0.142	0.000	0.000	0.000	0.000
132	A	136	SER	0	-0.080	-0.051	41.668	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.037	0.000	41.944	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.746	-0.859	43.727	6.637	6.637	0.000	0.000	0.000	0.000
135	A	139	ASN	0	-0.004	-0.031	45.615	0.098	0.098	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.964	-0.981	47.614	5.881	5.881	0.000	0.000	0.000	0.000
137	A	141	HIS	1	0.807	0.899	47.237	-6.429	-6.429	0.000	0.000	0.000	0.000
138	A	142	TRP	0	0.073	0.034	43.471	0.172	0.172	0.000	0.000	0.000	0.000
139	A	143	TRP	0	-0.014	-0.029	40.357	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	144	PRO	0	0.001	0.013	44.165	0.060	0.060	0.000	0.000	0.000	0.000
141	A	145	TRP	0	-0.003	-0.006	44.829	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.867	0.952	38.173	-8.060	-8.060	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.024	0.000	43.449	0.037	0.037	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.842	0.926	39.987	-7.804	-7.804	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.855	0.908	45.371	-6.203	-6.203	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.846	-0.913	42.836	7.222	7.222	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.001	0.000	40.018	0.037	0.037	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.024	0.006	45.390	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	153	TRP	0	-0.056	-0.021	47.872	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.917	0.956	49.686	-6.080	-6.080	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.797	-0.897	53.335	5.979	5.979	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.016	-0.005	54.777	-0.101	-0.101	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.024	-0.009	53.233	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	158	PRO	0	0.001	0.017	51.202	0.074	0.074	0.000	0.000	0.000	0.000
155	A	159	ASN	0	-0.022	-0.017	46.789	0.102	0.102	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.072	0.028	39.490	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	161	GLN	0	-0.030	-0.011	44.319	0.046	0.046	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.883	-0.946	45.135	6.436	6.436	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.752	-0.862	45.236	6.617	6.617	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.005	0.001	39.971	0.113	0.113	0.000	0.000	0.000	0.000
161	A	165	LYS	1	0.862	0.930	42.075	-6.417	-6.417	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.907	0.945	44.105	-6.414	-6.414	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.033	0.013	39.321	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.901	0.952	37.334	-8.120	-8.120	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.817	-0.896	40.821	6.672	6.672	0.000	0.000	0.000	0.000
166	A	170	MET	0	-0.049	-0.010	43.415	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.002	0.008	38.142	0.015	0.015	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.955	-0.965	39.552	7.571	7.571	0.000	0.000	0.000	0.000
169	A	173	ARG	1	0.816	0.888	40.750	-6.939	-6.939	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.007	0.017	41.267	-0.100	-0.100	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.003	0.002	42.322	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	176	PRO	0	0.030	0.017	42.732	0.208	0.208	0.000	0.000	0.000	0.000
173	A	177	VAL	0	0.025	0.006	38.588	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.898	-0.967	41.922	7.120	7.120	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.932	-0.963	45.054	6.333	6.333	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.720	0.848	38.204	-7.860	-7.860	0.000	0.000	0.000	0.000
177	A	181	VAL	0	-0.007	0.001	44.605	0.126	0.126	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.035	-0.031	44.419	-0.095	-0.095	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.030	0.014	46.353	-0.128	-0.128	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.901	0.933	47.909	-5.758	-5.758	0.000	0.000	0.000	0.000
181	A	185	GLY	0	-0.038	-0.017	51.519	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	186	HIS	1	0.805	0.909	47.647	-6.391	-6.391	0.000	0.000	0.000	0.000
183	A	187	TYR	0	0.005	-0.011	47.003	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.005	0.005	41.687	0.110	0.110	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.800	0.886	38.630	-7.964	-7.964	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.021	0.031	39.775	0.134	0.134	0.000	0.000	0.000	0.000
187	A	191	SER	0	0.010	-0.022	34.260	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	192	PHE	0	-0.017	-0.008	35.417	-0.231	-0.231	0.000	0.000	0.000	0.000
189	A	193	VAL	0	-0.015	-0.007	32.737	-0.188	-0.188	0.000	0.000	0.000	0.000
190	A	194	GLN	0	0.005	0.013	32.773	0.071	0.071	0.000	0.000	0.000	0.000
191	A	195	PHE	0	0.011	0.005	30.214	-0.190	-0.190	0.000	0.000	0.000	0.000
192	A	196	TYR	0	0.032	-0.014	31.223	0.321	0.321	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.819	0.867	30.695	-8.823	-8.823	0.000	0.000	0.000	0.000
194	A	198	CYS	0	-0.059	0.008	30.292	-0.283	-0.283	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.872	0.917	24.366	-10.826	-10.826	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.036	-0.013	26.140	0.087	0.087	0.000	0.000	0.000	0.000
197	A	201	VAL	0	0.011	0.011	26.459	-0.396	-0.396	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.011	0.005	25.854	0.492	0.492	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.029	-0.015	27.175	-0.451	-0.451	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.835	-0.946	27.371	11.058	11.058	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.020	0.005	29.062	-0.356	-0.356	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.026	-0.006	31.170	-0.134	-0.134	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.846	0.916	32.310	-8.410	-8.410	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.014	-0.002	32.261	-0.255	-0.255	0.000	0.000	0.000	0.000
205	A	209	ILE	0	0.006	-0.003	35.335	0.121	0.121	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.052	-0.036	38.083	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.068	0.019	36.070	-0.204	-0.204	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.016	0.014	38.607	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	213	MET	0	-0.027	-0.022	35.554	-0.176	-0.176	0.000	0.000	0.000	0.000
210	A	214	TRP	0	-0.014	0.034	31.319	0.082	0.082	0.000	0.000	0.000	0.000
211	A	215	CYS	0	-0.048	-0.017	31.607	-0.328	-0.328	0.000	0.000	0.000	0.000
212	A	216	ILE	0	0.021	0.014	28.196	-0.184	-0.184	0.000	0.000	0.000	0.000
213	A	217	HIS	0	0.019	0.022	29.084	0.053	0.053	0.000	0.000	0.000	0.000
214	A	218	PRO	0	-0.008	-0.004	26.000	-0.275	-0.275	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.025	0.001	27.822	0.290	0.290	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.026	-0.013	27.429	-0.253	-0.253	0.000	0.000	0.000	0.000
217	A	221	SER	0	0.005	-0.008	26.695	-0.307	-0.307	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.884	-0.940	22.073	13.000	13.000	0.000	0.000	0.000	0.000
219	A	223	ASN	0	-0.039	-0.022	21.755	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.020	0.015	22.266	-0.538	-0.538	0.000	0.000	0.000	0.000
221	A	225	ILE	0	0.025	0.017	21.319	0.759	0.759	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.016	-0.015	22.676	-0.612	-0.612	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.823	0.878	21.880	-11.590	-11.590	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.001	-0.014	24.569	-0.261	-0.261	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.042	0.050	26.838	-0.353	-0.353	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.854	-0.930	28.346	9.417	9.417	0.000	0.000	0.000	0.000
227	A	231	ILE	0	-0.024	-0.005	29.259	-0.291	-0.291	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.033	-0.021	31.785	0.033	0.033	0.000	0.000	0.000	0.000
229	A	233	SER	0	0.019	-0.020	34.618	-0.389	-0.389	0.000	0.000	0.000	0.000
230	A	234	THR	0	-0.011	-0.002	35.106	0.140	0.140	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.026	0.022	36.974	-0.121	-0.121	0.000	0.000	0.000	0.000
232	A	236	PRO	0	-0.019	-0.012	37.046	0.250	0.250	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.015	-0.007	34.479	-0.406	-0.406	0.000	0.000	0.000	0.000
234	A	238	ASN	0	-0.015	0.036	34.622	-0.078	-0.078	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.746	-0.902	29.292	10.049	10.049	0.000	0.000	0.000	0.000
236	A	240	GLY	0	0.040	0.013	28.484	-0.265	-0.265	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.030	-0.023	24.332	-0.138	-0.138	0.000	0.000	0.000	0.000
238	A	242	ASP	-1	-0.812	-0.928	25.744	10.980	10.980	0.000	0.000	0.000	0.000
239	A	243	PRO	0	-0.009	-0.018	22.114	-0.232	-0.232	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.770	-0.879	24.289	10.354	10.354	0.000	0.000	0.000	0.000
241	A	245	SER	0	-0.033	-0.041	24.390	-0.450	-0.450	0.000	0.000	0.000	0.000
242	A	246	CYS	0	-0.062	0.013	23.192	-0.384	-0.384	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.948	0.967	18.837	-13.622	-13.622	0.000	0.000	0.000	0.000
244	A	248	TYR	0	-0.080	-0.060	15.261	-0.838	-0.838	0.000	0.000	0.000	0.000
245	A	249	MET	0	0.006	0.009	18.108	-0.749	-0.749	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.036	-0.006	16.188	1.051	1.051	0.000	0.000	0.000	0.000
247	A	251	ILE	0	0.008	0.007	18.494	-0.818	-0.818	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.742	-0.858	18.002	16.216	16.216	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.803	0.888	18.792	-15.567	-15.567	0.000	0.000	0.000	0.000
250	A	254	CYS	0	-0.046	0.007	22.638	-0.699	-0.699	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.942	0.974	24.738	-9.765	-9.765	0.000	0.000	0.000	0.000
252	A	256	PHE	0	-0.012	-0.026	23.697	-0.253	-0.253	0.000	0.000	0.000	0.000
253	A	257	ASP	-1	-0.867	-0.918	28.649	9.323	9.323	0.000	0.000	0.000	0.000
254	A	258	THR	0	0.021	0.013	29.508	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.008	0.007	32.174	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	260	ASP	-1	-0.840	-0.902	31.407	9.483	9.483	0.000	0.000	0.000	0.000
257	A	261	ASP	-1	-0.766	-0.867	26.404	11.336	11.336	0.000	0.000	0.000	0.000
258	A	262	SER	0	-0.017	-0.007	25.357	-0.151	-0.151	0.000	0.000	0.000	0.000
259	A	263	VAL	0	0.017	0.018	21.116	-0.106	-0.106	0.000	0.000	0.000	0.000
260	A	264	VAL	0	-0.028	-0.012	23.040	0.474	0.474	0.000	0.000	0.000	0.000
261	A	265	ILE	0	-0.018	-0.006	18.539	-0.146	-0.146	0.000	0.000	0.000	0.000
262	A	266	LYS	1	0.853	0.934	22.491	-10.736	-10.736	0.000	0.000	0.000	0.000
263	A	267	SER	0	-0.038	-0.048	23.763	0.152	0.152	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.079	0.058	26.233	-0.137	-0.137	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.816	0.885	29.181	-8.887	-8.887	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.784	-0.880	31.596	8.808	8.808	0.000	0.000	0.000	0.000
267	A	271	ALA	0	0.027	0.011	32.653	0.193	0.193	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.732	-0.832	34.644	8.465	8.465	0.000	0.000	0.000	0.000
269	A	273	GLY	0	0.022	0.006	30.583	0.087	0.087	0.000	0.000	0.000	0.000
270	A	274	ARG	1	0.840	0.912	29.806	-9.232	-9.232	0.000	0.000	0.000	0.000
271	A	275	ARG	1	0.776	0.875	31.054	-8.459	-8.459	0.000	0.000	0.000	0.000
272	A	276	ILE	0	-0.072	-0.030	29.578	0.021	0.021	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.012	0.013	27.905	0.134	0.134	0.000	0.000	0.000	0.000
274	A	278	VAL	0	-0.016	-0.003	24.888	0.273	0.273	0.000	0.000	0.000	0.000
275	A	279	PRO	0	0.000	0.014	20.536	-0.147	-0.147	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.003	-0.005	20.718	-0.206	-0.206	0.000	0.000	0.000	0.000
277	A	281	GLU	-1	-0.838	-0.913	16.577	16.239	16.239	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.012	-0.014	11.788	0.123	0.123	0.000	0.000	0.000	0.000
279	A	283	ILE	0	0.007	0.013	15.270	-0.779	-0.779	0.000	0.000	0.000	0.000
280	A	284	LEU	0	-0.021	-0.008	11.670	1.218	1.218	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.007	-0.004	14.823	-1.160	-1.160	0.000	0.000	0.000	0.000
282	A	286	ARG	1	0.837	0.896	12.830	-17.470	-17.470	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.820	-0.900	16.209	16.392	16.392	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.043	-0.019	18.524	-1.429	-1.429	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.019	-0.009	21.360	0.276	0.276	0.000	0.000	0.000	0.000
286	A	290	VAL	0	-0.002	0.000	23.814	-0.403	-0.403	0.000	0.000	0.000	0.000
287	A	291	ILE	0	-0.030	-0.015	26.323	0.120	0.120	0.000	0.000	0.000	0.000
288	A	292	SER	0	-0.018	-0.043	29.546	-0.273	-0.273	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.020	-0.014	30.734	0.107	0.107	0.000	0.000	0.000	0.000
290	A	294	ALA	0	-0.012	-0.007	33.222	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	295	SER	0	0.006	0.027	27.735	0.052	0.052	0.000	0.000	0.000	0.000
292	A	296	HIS	0	-0.039	-0.031	29.613	-0.096	-0.096	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.000	-0.017	25.548	0.191	0.191	0.000	0.000	0.000	0.000
294	A	298	GLY	0	-0.008	0.002	22.767	-0.157	-0.157	0.000	0.000	0.000	0.000
295	A	299	LEU	0	-0.019	-0.010	16.617	0.109	0.109	0.000	0.000	0.000	0.000
296	A	300	VAL	0	-0.057	-0.030	20.743	0.166	0.166	0.000	0.000	0.000	0.000
297	A	301	ILE	0	0.006	0.011	17.920	0.157	0.157	0.000	0.000	0.000	0.000
298	A	302	GLY	0	0.063	0.049	21.916	-0.219	-0.219	0.000	0.000	0.000	0.000
299	A	303	SER	0	-0.026	-0.021	25.255	-0.183	-0.183	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.825	-0.923	27.866	10.147	10.147	0.000	0.000	0.000	0.000
301	A	305	MET	0	0.057	0.074	23.612	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.009	-0.022	24.988	0.292	0.292	0.000	0.000	0.000	0.000
303	A	307	GLY	0	0.004	0.024	26.116	-0.105	-0.105	0.000	0.000	0.000	0.000
304	A	308	GLY	0	-0.060	-0.031	22.283	0.304	0.304	0.000	0.000	0.000	0.000
305	A	309	VAL	0	-0.037	-0.006	18.086	-0.163	-0.163	0.000	0.000	0.000	0.000
306	A	310	ARG	1	0.882	0.915	15.181	-15.498	-15.498	0.000	0.000	0.000	0.000
307	A	311	ASN	0	-0.010	-0.005	11.868	0.712	0.712	0.000	0.000	0.000	0.000
308	A	312	VAL	0	0.031	0.030	12.863	-0.538	-0.538	0.000	0.000	0.000	0.000
309	A	313	VAL	0	-0.017	-0.007	9.115	1.386	1.386	0.000	0.000	0.000	0.000
310	A	314	ALA	0	0.020	0.011	11.895	-1.275	-1.275	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.837	0.878	9.008	-23.533	-23.533	0.000	0.000	0.000	0.000
312	A	316	ASN	0	-0.020	-0.014	13.020	-0.429	-0.429	0.000	0.000	0.000	0.000
313	A	317	ASN	0	-0.028	-0.005	15.307	-1.740	-1.740	0.000	0.000	0.000	0.000
314	A	318	VAL	0	-0.004	-0.006	18.497	0.257	0.257	0.000	0.000	0.000	0.000
315	A	319	TYR	0	0.005	0.010	18.772	-0.253	-0.253	0.000	0.000	0.000	0.000
316	A	320	MET	0	-0.004	-0.009	24.033	0.063	0.063	0.000	0.000	0.000	0.000
317	A	321	ASN	0	0.000	-0.018	27.536	-0.112	-0.112	0.000	0.000	0.000	0.000
318	A	322	VAL	0	0.034	0.041	25.090	-0.223	-0.223	0.000	0.000	0.000	0.000
319	A	323	GLU	-1	-0.762	-0.859	28.591	9.859	9.859	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.748	0.835	24.830	-10.647	-10.647	0.000	0.000	0.000	0.000
321	A	325	ALA	0	-0.006	0.011	21.007	-0.031	-0.031	0.000	0.000	0.000	0.000
322	A	326	LEU	0	-0.016	0.006	16.340	0.274	0.274	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.843	0.910	20.344	-11.418	-11.418	0.000	0.000	0.000	0.000
324	A	328	LEU	0	0.033	0.021	18.040	0.131	0.131	0.000	0.000	0.000	0.000
325	A	329	LYS	1	0.806	0.902	22.317	-11.257	-11.257	0.000	0.000	0.000	0.000
326	A	330	THR	0	0.036	-0.043	25.041	-0.102	-0.102	0.000	0.000	0.000	0.000
327	A	331	ASN	0	-0.032	-0.025	27.453	-0.119	-0.119	0.000	0.000	0.000	0.000
328	A	332	SER	0	0.096	0.051	29.978	0.134	0.134	0.000	0.000	0.000	0.000
329	A	333	ARG	1	0.848	0.945	31.886	-8.599	-8.599	0.000	0.000	0.000	0.000
330	A	334	ARG	1	0.752	0.883	28.583	-9.868	-9.868	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.056	0.043	28.744	-0.054	-0.054	0.000	0.000	0.000	0.000
332	A	336	GLY	0	0.009	0.006	25.552	0.220	0.220	0.000	0.000	0.000	0.000
333	A	337	TYR	0	0.018	-0.004	19.028	0.236	0.236	0.000	0.000	0.000	0.000
334	A	338	MET	0	-0.031	-0.004	19.163	-0.146	-0.146	0.000	0.000	0.000	0.000
335	A	339	GLU	-1	-0.837	-0.909	15.376	17.206	17.206	0.000	0.000	0.000	0.000
336	A	340	ASN	0	-0.022	-0.011	10.959	0.562	0.562	0.000	0.000	0.000	0.000
337	A	341	ILE	0	-0.019	0.007	12.208	-0.052	-0.052	0.000	0.000	0.000	0.000
338	A	342	PHE	0	0.018	-0.007	6.733	1.535	1.535	0.000	0.000	0.000	0.000
339	A	343	PHE	0	0.007	-0.005	10.783	-1.123	-1.123	0.000	0.000	0.000	0.000
340	A	344	ILE	0	-0.029	-0.025	8.166	0.661	0.661	0.000	0.000	0.000	0.000
341	A	345	ASP	-1	-0.803	-0.893	10.569	27.375	27.375	0.000	0.000	0.000	0.000
342	A	346	ASN	0	-0.036	0.009	13.388	-1.651	-1.651	0.000	0.000	0.000	0.000
343	A	347	VAL	0	0.023	0.003	16.695	0.060	0.060	0.000	0.000	0.000	0.000
344	A	348	ALA	0	-0.003	-0.003	20.121	-0.385	-0.385	0.000	0.000	0.000	0.000
345	A	349	VAL	0	0.006	-0.005	22.925	-0.064	-0.064	0.000	0.000	0.000	0.000
346	A	350	ASN	0	-0.028	-0.016	26.423	-0.223	-0.223	0.000	0.000	0.000	0.000
347	A	351	VAL	0	0.031	0.019	24.668	-0.186	-0.186	0.000	0.000	0.000	0.000
348	A	352	SER	0	-0.013	-0.015	28.092	-0.176	-0.176	0.000	0.000	0.000	0.000
349	A	353	GLU	-1	-0.887	-0.913	29.538	9.168	9.168	0.000	0.000	0.000	0.000
350	A	354	GLU	-1	-0.805	-0.894	25.946	10.744	10.744	0.000	0.000	0.000	0.000
351	A	355	VAL	0	0.037	0.031	21.275	0.164	0.164	0.000	0.000	0.000	0.000
352	A	356	ILE	0	0.013	0.008	18.138	0.447	0.447	0.000	0.000	0.000	0.000
353	A	357	ARG	1	0.760	0.861	21.625	-11.442	-11.442	0.000	0.000	0.000	0.000
354	A	358	ILE	0	0.021	0.011	18.765	0.302	0.302	0.000	0.000	0.000	0.000
355	A	359	ASN	0	0.008	0.007	23.289	-0.397	-0.397	0.000	0.000	0.000	0.000
356	A	360	LEU	0	0.039	0.021	23.877	0.097	0.097	0.000	0.000	0.000	0.000
357	A	361	ARG	1	0.883	0.920	27.854	-9.556	-9.556	0.000	0.000	0.000	0.000
358	A	362	TYR	0	-0.020	-0.012	29.567	-0.103	-0.103	0.000	0.000	0.000	0.000
359	A	363	ASP	-1	-0.900	-0.964	31.566	8.910	8.910	0.000	0.000	0.000	0.000
360	A	364	ASN	0	-0.086	-0.043	34.575	-0.163	-0.163	0.000	0.000	0.000	0.000
361	A	365	GLU	-1	-0.803	-0.876	34.864	8.531	8.531	0.000	0.000	0.000	0.000
362	A	366	GLU	-1	-0.837	-0.923	34.867	8.938	8.938	0.000	0.000	0.000	0.000
363	A	367	GLY	0	-0.070	-0.051	35.508	-0.230	-0.230	0.000	0.000	0.000	0.000
364	A	368	GLU	-1	-0.906	-0.942	35.493	8.414	8.414	0.000	0.000	0.000	0.000
365	A	369	TYR	0	-0.064	-0.038	31.230	0.116	0.116	0.000	0.000	0.000	0.000
366	A	370	LEU	0	0.013	0.005	28.962	0.131	0.131	0.000	0.000	0.000	0.000
367	A	371	PRO	0	-0.049	0.001	25.157	0.179	0.179	0.000	0.000	0.000	0.000
368	A	372	VAL	0	0.060	0.023	20.313	0.214	0.214	0.000	0.000	0.000	0.000
369	A	373	VAL	0	-0.023	-0.015	20.074	0.376	0.376	0.000	0.000	0.000	0.000
370	A	374	ARG	1	0.873	0.904	15.727	-17.776	-17.776	0.000	0.000	0.000	0.000
371	A	375	SER	0	-0.031	-0.030	12.184	-0.238	-0.238	0.000	0.000	0.000	0.000
372	A	376	VAL	0	-0.025	-0.006	12.987	0.384	0.384	0.000	0.000	0.000	0.000
373	A	377	PHE	0	0.002	-0.002	9.233	0.676	0.676	0.000	0.000	0.000	0.000
374	A	378	VAL	0	-0.014	0.000	11.272	-0.241	-0.241	0.000	0.000	0.000	0.000
375	A	379	LYS	1	0.951	0.978	6.097	-42.258	-42.258	0.000	0.000	0.000	0.000
376	A	380	ASN	0	-0.022	-0.029	11.230	-2.124	-2.124	0.000	0.000	0.000	0.000
377	A	381	LEU	0	-0.008	0.019	13.074	-0.750	-0.750	0.000	0.000	0.000	0.000
378	A	382	LYS	1	0.884	0.932	15.373	-19.498	-19.498	0.000	0.000	0.000	0.000
379	A	383	ALA	0	0.004	-0.008	19.545	-0.274	-0.274	0.000	0.000	0.000	0.000
380	A	384	THR	0	0.001	0.007	22.690	-0.152	-0.152	0.000	0.000	0.000	0.000
381	A	385	GLY	0	0.007	0.020	26.390	-0.087	-0.087	0.000	0.000	0.000	0.000
382	A	386	GLY	0	0.056	0.042	27.464	0.430	0.430	0.000	0.000	0.000	0.000
383	A	387	LYS	1	0.739	0.829	29.377	-9.432	-9.432	0.000	0.000	0.000	0.000
384	A	388	TYR	0	-0.010	-0.019	27.391	-0.240	-0.240	0.000	0.000	0.000	0.000
385	A	389	ALA	0	0.017	0.018	23.830	0.137	0.137	0.000	0.000	0.000	0.000
386	A	390	VAL	0	0.003	-0.001	20.898	0.469	0.469	0.000	0.000	0.000	0.000
387	A	391	ARG	1	0.766	0.872	23.543	-10.832	-10.832	0.000	0.000	0.000	0.000
388	A	392	ILE	0	0.018	0.005	20.251	0.197	0.197	0.000	0.000	0.000	0.000
389	A	393	GLU	-1	-0.780	-0.876	24.487	10.361	10.361	0.000	0.000	0.000	0.000
390	A	394	GLY	0	0.065	0.030	26.449	0.083	0.083	0.000	0.000	0.000	0.000
391	A	395	LEU	0	-0.058	-0.034	27.021	-0.493	-0.493	0.000	0.000	0.000	0.000
392	A	396	GLU	-1	-0.882	-0.952	29.282	9.546	9.546	0.000	0.000	0.000	0.000
393	A	397	ASN	0	-0.054	-0.025	31.042	0.372	0.372	0.000	0.000	0.000	0.000
394	A	398	ASP	-1	-0.853	-0.947	25.561	12.288	12.288	0.000	0.000	0.000	0.000
395	A	399	TYR	0	0.008	0.012	24.040	-0.027	-0.027	0.000	0.000	0.000	0.000
396	A	400	VAL	0	0.015	0.027	20.119	0.340	0.340	0.000	0.000	0.000	0.000
397	A	401	LYS	1	0.814	0.878	19.251	-13.425	-13.425	0.000	0.000	0.000	0.000
398	A	402	ASP	-1	-0.834	-0.897	13.288	23.578	23.578	0.000	0.000	0.000	0.000
399	A	403	ILE	0	-0.012	0.016	14.483	0.948	0.948	0.000	0.000	0.000	0.000
400	A	404	LEU	0	0.028	0.012	10.077	-0.395	-0.395	0.000	0.000	0.000	0.000
401	A	405	ILE	0	-0.008	-0.003	12.955	0.692	0.692	0.000	0.000	0.000	0.000
402	A	406	SER	0	0.026	-0.002	10.919	0.604	0.604	0.000	0.000	0.000	0.000
403	A	407	ASP	-1	-0.859	-0.916	10.315	28.749	28.749	0.000	0.000	0.000	0.000
404	A	408	THR	0	-0.040	-0.023	13.611	-0.250	-0.250	0.000	0.000	0.000	0.000
405	A	409	ILE	0	-0.026	-0.009	16.465	-0.567	-0.567	0.000	0.000	0.000	0.000
406	A	410	ILE	0	-0.014	-0.010	20.091	-0.040	-0.040	0.000	0.000	0.000	0.000
407	A	411	GLU	-1	-0.787	-0.890	22.998	11.889	11.889	0.000	0.000	0.000	0.000
408	A	412	GLY	0	0.021	0.006	26.494	-0.085	-0.085	0.000	0.000	0.000	0.000
409	A	413	ALA	0	0.002	0.017	27.273	-0.221	-0.221	0.000	0.000	0.000	0.000
410	A	414	LYS	1	0.888	0.940	29.339	-9.366	-9.366	0.000	0.000	0.000	0.000
411	A	415	ILE	0	-0.011	-0.001	29.253	-0.180	-0.180	0.000	0.000	0.000	0.000
412	A	416	SER	0	0.012	0.015	26.122	0.105	0.105	0.000	0.000	0.000	0.000
413	A	417	VAL	0	0.057	0.014	23.744	0.463	0.463	0.000	0.000	0.000	0.000
414	A	418	LEU	0	-0.022	0.003	26.321	-0.553	-0.553	0.000	0.000	0.000	0.000
415	A	419	LEU	0	-0.017	-0.008	23.475	0.391	0.391	0.000	0.000	0.000	0.000
416	A	420	GLU	-1	-0.801	-0.894	26.827	9.473	9.473	0.000	0.000	0.000	0.000
417	A	421	PHE	0	0.010	0.022	27.534	0.035	0.035	0.000	0.000	0.000	0.000
418	A	422	GLY	0	0.054	0.016	23.721	0.213	0.213	0.000	0.000	0.000	0.000
419	A	423	GLN	0	-0.034	-0.016	18.883	0.447	0.447	0.000	0.000	0.000	0.000
420	A	424	LEU	0	-0.013	-0.006	18.112	0.634	0.634	0.000	0.000	0.000	0.000
421	A	425	GLY	0	0.035	0.018	16.563	-0.553	-0.553	0.000	0.000	0.000	0.000
422	A	426	MET	0	-0.047	-0.031	16.232	0.277	0.277	0.000	0.000	0.000	0.000
423	A	427	GLU	-1	-0.849	-0.928	12.903	23.573	23.573	0.000	0.000	0.000	0.000
424	A	428	ASN	0	-0.063	-0.035	13.927	-0.803	-0.803	0.000	0.000	0.000	0.000
425	A	429	VAL	0	0.014	0.013	16.152	0.463	0.463	0.000	0.000	0.000	0.000
426	A	430	ILE	0	-0.026	-0.020	18.500	-0.747	-0.747	0.000	0.000	0.000	0.000
427	A	431	MET	0	-0.009	-0.005	21.791	0.175	0.175	0.000	0.000	0.000	0.000
428	A	432	ASN	0	-0.035	-0.026	24.408	-0.297	-0.297	0.000	0.000	0.000	0.000
429	A	433	GLY	0	0.015	0.000	26.507	-0.411	-0.411	0.000	0.000	0.000	0.000
430	A	434	SER	0	-0.059	-0.010	26.662	-0.348	-0.348	0.000	0.000	0.000	0.000
431	A	435	ARG	1	0.900	0.939	18.200	-15.749	-15.749	0.000	0.000	0.000	0.000
432	A	436	PHE	0	0.009	-0.001	21.140	-0.520	-0.520	0.000	0.000	0.000	0.000
433	A	437	GLU	-1	-0.912	-0.946	17.813	18.253	18.253	0.000	0.000	0.000	0.000
434	A	438	LYS	1	0.882	0.919	15.741	-18.828	-18.828	0.000	0.000	0.000	0.000
435	A	439	LEU	0	-0.034	-0.012	19.424	-1.029	-1.029	0.000	0.000	0.000	0.000
436	A	440	TYR	0	-0.027	-0.027	18.668	0.973	0.973	0.000	0.000	0.000	0.000
437	A	441	ILE	0	-0.026	-0.018	21.128	-0.816	-0.816	0.000	0.000	0.000	0.000
438	A	442	GLU	-1	-0.822	-0.886	22.698	14.412	14.412	0.000	0.000	0.000	0.000
439	A	443	GLY	0	-0.005	0.005	24.740	-0.493	-0.493	0.000	0.000	0.000	0.000
440	A	444	LYS	1	0.805	0.888	27.694	-9.644	-9.644	0.000	0.000	0.000	0.000
441	A	445	ALA	0	-0.013	-0.015	27.263	-0.025	-0.025	0.000	0.000	0.000	0.000
442	A	446	LEU	0	-0.004	0.004	29.402	0.026	0.026	0.000	0.000	0.000	0.000
443	A	447	LEU	0	-0.016	0.002	26.117	-0.190	-0.190	0.000	0.000	0.000	0.000
444	A	448	LYS	1	0.955	0.969	29.701	-9.372	-9.372	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)