FMO DATABASE

FMODB ID: QV23Y

Calculation Name: 1SGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SGK

Chain ID: A

ChEMBL ID:

UniProt ID: P00588

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	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	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9214646.56277
FMO2-HF: Nuclear repulsion	9014939.471149
FMO2-HF: Total energy	-199707.091621
FMO2-MP2: Total energy	-200293.6061

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:1:GLY)

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

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.
-15.321	-14.816	14.948	-8.028	-7.425	-0.061

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.009

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	3	ASP	-1	-0.861	-0.915	3.849	-2.725	-1.014	-0.004	-0.871	-0.836	0.003
4	A	4	ASP	-1	-0.907	-0.942	1.826	-13.508	-16.533	12.064	-5.311	-3.728	-0.056
5	A	5	VAL	0	-0.025	-0.018	4.463	1.570	1.772	-0.001	-0.038	-0.163	0.000
6	A	6	VAL	0	0.032	0.029	6.864	0.929	0.929	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.800	-0.868	8.943	-1.163	-1.163	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.016	-0.017	9.056	0.221	0.221	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.125	-0.082	11.975	0.201	0.201	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.813	0.887	14.898	0.807	0.807	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.017	0.007	13.516	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.018	-0.006	15.830	0.037	0.037	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.019	0.017	18.663	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.012	-0.001	20.949	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.915	-0.949	24.520	-0.144	-0.144	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.059	-0.045	27.623	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.017	0.005	23.410	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.024	0.001	27.127	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.037	0.018	26.621	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.007	-0.008	28.765	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	HIS	1	0.881	0.925	29.640	0.176	0.176	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.050	0.043	31.951	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.090	-0.055	34.109	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.896	0.951	35.515	0.143	0.143	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.087	0.041	39.195	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.035	-0.006	42.876	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.072	-0.045	38.919	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.011	0.000	39.996	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.795	-0.894	40.664	-0.098	-0.098	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.101	-0.046	40.441	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.040	0.016	33.435	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.005	-0.030	36.780	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.842	0.926	39.015	0.090	0.090	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.012	0.019	35.245	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.033	0.002	29.407	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.021	-0.006	31.126	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.925	0.981	25.825	0.145	0.145	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.021	0.005	30.187	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.899	0.926	32.515	0.099	0.099	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.012	0.013	34.950	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.053	0.031	33.622	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.010	-0.007	28.143	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.033	-0.023	27.844	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.041	0.035	26.039	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.021	0.013	21.860	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.016	-0.008	24.064	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.838	-0.930	18.791	-0.279	-0.279	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.861	-0.951	21.755	-0.159	-0.159	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.795	-0.887	15.562	-0.339	-0.339	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.017	0.007	14.289	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.807	0.930	19.756	0.184	0.184	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.033	0.002	22.501	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.034	-0.019	23.479	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	0.018	21.839	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.069	-0.039	25.152	0.024	0.024	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.025	0.001	25.271	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.800	-0.907	25.953	-0.285	-0.285	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.019	0.018	27.753	0.036	0.036	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.848	0.912	30.502	0.152	0.152	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.001	-0.027	33.515	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.748	-0.835	29.746	-0.224	-0.224	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.035	-0.020	31.363	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.010	-0.014	32.279	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.034	0.036	34.486	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.025	-0.009	27.908	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.072	-0.054	34.208	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.007	0.011	37.455	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.826	-0.926	38.694	-0.101	-0.101	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.035	-0.015	37.040	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.937	-0.966	39.517	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.104	-0.046	42.802	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.015	0.012	38.636	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.035	-0.015	40.087	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.055	-0.059	42.193	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.037	0.019	44.346	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.833	0.906	44.220	0.082	0.082	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.044	0.027	41.216	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.021	0.010	40.845	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.025	39.836	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.023	0.000	34.892	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.008	0.009	34.306	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.857	0.935	32.702	0.141	0.141	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.037	-0.021	28.978	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.033	-0.010	30.247	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.024	-0.023	24.141	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.014	0.027	28.830	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.063	0.023	28.994	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.001	-0.001	23.911	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.032	-0.015	21.752	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.784	0.891	13.356	0.637	0.637	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.020	18.014	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.004	-0.020	11.053	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.025	0.014	14.598	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.020	-0.009	10.408	-0.201	-0.201	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.788	0.880	8.003	2.439	2.439	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.029	-0.014	8.596	0.092	0.092	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.816	-0.906	11.429	-0.697	-0.697	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.002	0.004	11.344	0.068	0.068	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.059	0.029	11.094	-0.157	-0.157	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.816	-0.902	11.391	-0.305	-0.305	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.052	-0.041	6.625	0.078	0.078	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.000	0.005	6.647	-0.425	-0.425	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.756	0.851	7.665	0.071	0.071	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.781	0.876	5.379	0.076	0.076	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.809	-0.878	2.014	-0.031	0.555	1.591	-0.613	-1.565	0.006
106	A	106	LEU	0	-0.043	-0.017	2.620	-2.026	-1.069	1.299	-1.192	-1.063	-0.014
107	A	107	GLY	0	-0.006	0.000	5.355	0.550	0.624	-0.001	-0.003	-0.070	0.000
108	A	108	LEU	0	-0.072	-0.020	6.729	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.030	-0.037	10.137	0.146	0.146	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.030	0.001	10.373	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.055	-0.047	13.800	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.823	-0.848	16.650	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.031	0.016	16.370	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.033	0.022	12.005	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.046	-0.002	15.312	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.913	-0.957	18.175	-0.133	-0.133	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.013	-0.032	13.727	0.040	0.040	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.012	0.008	14.611	0.021	0.021	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.030	-0.017	16.441	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.047	-0.029	16.763	0.041	0.041	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.799	-0.905	18.258	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.844	-0.922	13.791	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.060	0.041	11.042	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.036	-0.017	14.268	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.775	0.878	16.625	0.023	0.023	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.757	0.881	8.109	0.082	0.082	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.004	0.002	7.606	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.071	0.024	12.805	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.881	-0.921	14.633	-0.478	-0.478	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.002	0.002	17.177	0.031	0.031	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.074	-0.030	19.994	0.023	0.023	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.017	-0.017	21.153	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.831	0.898	20.736	0.219	0.219	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.001	0.011	15.021	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.035	-0.008	18.426	0.030	0.030	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.028	0.025	13.598	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.040	-0.036	15.998	0.083	0.083	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.048	0.028	14.602	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.031	0.005	17.189	0.061	0.061	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.019	-0.003	20.399	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.011	0.001	23.503	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.889	-0.954	22.070	-0.378	-0.378	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.083	-0.035	24.659	0.024	0.024	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.024	-0.006	26.033	0.022	0.022	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.022	-0.016	25.118	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.069	-0.035	25.112	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.005	-0.004	21.320	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.873	-0.944	21.121	-0.347	-0.347	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.032	-0.018	20.903	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.036	0.021	18.109	0.047	0.047	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	0.012	19.811	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.065	0.017	20.019	0.038	0.038	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.001	-0.028	21.859	0.023	0.023	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.842	-0.887	24.380	-0.104	-0.104	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.019	-0.021	21.612	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.012	0.002	24.881	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.789	0.881	26.830	0.124	0.124	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.043	-0.012	27.801	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.058	-0.024	27.275	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.001	0.003	30.590	0.014	0.014	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.039	-0.022	33.232	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.837	-0.914	35.615	-0.129	-0.129	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.014	-0.010	37.509	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.801	-0.863	36.353	-0.147	-0.147	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.027	-0.019	39.501	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.035	0.039	41.286	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.014	-0.014	39.257	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.852	-0.926	44.856	-0.088	-0.088	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.047	-0.040	47.331	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.815	0.912	46.380	0.100	0.100	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.002	0.004	49.444	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.832	0.933	49.031	0.087	0.087	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.816	0.867	51.295	0.066	0.066	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.054	0.025	49.489	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.022	0.019	42.232	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.746	-0.844	44.954	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.008	-0.008	45.952	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.011	0.011	39.631	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.034	-0.007	40.048	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.832	-0.906	42.978	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.061	-0.062	37.420	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.040	-0.025	36.350	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.008	0.004	39.304	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.017	0.019	40.528	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.030	-0.002	36.281	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.118	-0.028	37.552	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.039	-0.023	40.096	0.007	0.007	0.000	0.000	0.000	0.000
188	A	200	SER	0	-0.020	-0.016	42.932	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	ILE	0	0.022	0.012	44.017	0.006	0.006	0.000	0.000	0.000	0.000
190	A	203	ASN	0	-0.013	-0.009	44.513	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	204	LEU	0	0.002	0.007	47.448	0.003	0.003	0.000	0.000	0.000	0.000
192	A	205	ASP	-1	-0.859	-0.928	49.882	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	206	TRP	0	0.073	0.003	47.569	0.004	0.004	0.000	0.000	0.000	0.000
194	A	207	ASP	-1	-0.840	-0.895	52.193	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	208	VAL	0	0.011	-0.004	55.042	0.003	0.003	0.000	0.000	0.000	0.000
196	A	209	ILE	0	-0.023	0.001	52.342	0.003	0.003	0.000	0.000	0.000	0.000
197	A	210	ARG	1	0.755	0.846	50.785	0.079	0.079	0.000	0.000	0.000	0.000
198	A	211	ASP	-1	-0.802	-0.875	57.038	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	212	LYS	1	0.842	0.928	59.196	0.064	0.064	0.000	0.000	0.000	0.000
200	A	213	THR	0	-0.004	-0.022	57.623	0.002	0.002	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.869	0.928	60.143	0.053	0.053	0.000	0.000	0.000	0.000
202	A	215	THR	0	-0.005	-0.014	62.353	0.002	0.002	0.000	0.000	0.000	0.000
203	A	216	LYS	1	0.795	0.886	61.960	0.056	0.056	0.000	0.000	0.000	0.000
204	A	217	ILE	0	0.009	0.007	60.228	0.002	0.002	0.000	0.000	0.000	0.000
205	A	218	GLU	-1	-0.912	-0.950	64.719	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	219	SER	0	-0.039	-0.040	67.957	0.002	0.002	0.000	0.000	0.000	0.000
207	A	220	LEU	0	-0.016	-0.018	64.619	0.001	0.001	0.000	0.000	0.000	0.000
208	A	221	LYS	1	0.924	0.971	65.998	0.047	0.047	0.000	0.000	0.000	0.000
209	A	222	GLU	-1	-0.827	-0.904	70.313	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	223	HIS	0	0.019	0.024	71.615	0.002	0.002	0.000	0.000	0.000	0.000
211	A	224	GLY	0	0.012	0.000	73.839	0.000	0.000	0.000	0.000	0.000	0.000
212	A	225	PRO	0	0.009	-0.009	74.281	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	ILE	0	0.022	0.038	68.708	0.000	0.000	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.847	0.905	72.470	0.037	0.037	0.000	0.000	0.000	0.000
215	A	228	ASN	0	-0.086	-0.034	74.478	0.001	0.001	0.000	0.000	0.000	0.000
216	A	229	LYS	1	0.837	0.900	71.311	0.037	0.037	0.000	0.000	0.000	0.000
217	A	230	MET	0	-0.035	-0.025	70.089	0.000	0.000	0.000	0.000	0.000	0.000
218	A	231	SER	0	-0.079	-0.040	72.832	0.001	0.001	0.000	0.000	0.000	0.000
219	A	232	GLU	-1	-0.879	-0.920	74.864	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	233	SER	0	-0.008	0.013	70.001	0.000	0.000	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.052	-0.039	70.821	0.001	0.001	0.000	0.000	0.000	0.000
222	A	235	ASN	0	-0.038	-0.016	70.919	0.000	0.000	0.000	0.000	0.000	0.000
223	A	236	LYS	1	0.942	0.978	70.724	0.033	0.033	0.000	0.000	0.000	0.000
224	A	237	THR	0	0.028	0.018	65.773	0.000	0.000	0.000	0.000	0.000	0.000
225	A	238	VAL	0	-0.042	-0.012	67.332	0.002	0.002	0.000	0.000	0.000	0.000
226	A	239	SER	0	-0.013	-0.012	66.496	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	GLU	-1	-0.829	-0.916	59.413	-0.049	-0.049	0.000	0.000	0.000	0.000
228	A	241	GLU	-1	-0.836	-0.902	63.846	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	242	LYS	1	0.862	0.926	65.411	0.036	0.036	0.000	0.000	0.000	0.000
230	A	243	ALA	0	0.045	0.023	64.287	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.864	0.913	61.562	0.044	0.044	0.000	0.000	0.000	0.000
232	A	245	GLN	0	-0.052	-0.023	63.784	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	TYR	0	-0.011	-0.022	67.003	0.000	0.000	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.014	0.005	62.010	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	GLU	-1	-0.856	-0.929	63.363	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	249	GLU	-1	-0.834	-0.909	65.527	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	250	PHE	0	-0.021	-0.001	65.464	0.000	0.000	0.000	0.000	0.000	0.000
238	A	251	HIS	0	0.018	0.010	60.843	0.001	0.001	0.000	0.000	0.000	0.000
239	A	252	GLN	0	-0.035	-0.022	65.398	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.013	-0.020	67.967	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	ALA	0	-0.023	-0.020	66.435	0.000	0.000	0.000	0.000	0.000	0.000
242	A	255	LEU	0	-0.017	0.004	63.198	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.951	-0.973	66.768	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	257	HIS	0	-0.058	-0.019	68.225	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	PRO	0	-0.002	-0.005	68.521	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	259	GLU	-1	-0.821	-0.889	66.380	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	260	LEU	0	-0.019	-0.005	62.844	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.005	0.002	64.515	0.000	0.000	0.000	0.000	0.000	0.000
249	A	262	GLU	-1	-0.813	-0.892	61.492	-0.052	-0.052	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.041	0.018	58.154	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	LYS	1	0.869	0.951	61.047	0.047	0.047	0.000	0.000	0.000	0.000
252	A	265	THR	0	-0.079	-0.033	62.715	0.001	0.001	0.000	0.000	0.000	0.000
253	A	266	VAL	0	-0.025	-0.019	57.362	0.000	0.000	0.000	0.000	0.000	0.000
254	A	267	THR	0	-0.066	-0.055	57.613	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	268	GLY	0	0.002	0.014	59.231	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	THR	0	-0.036	-0.027	58.337	0.002	0.002	0.000	0.000	0.000	0.000
257	A	270	ASN	0	-0.010	0.007	52.107	0.001	0.001	0.000	0.000	0.000	0.000
258	A	271	PRO	0	0.027	0.009	54.601	0.001	0.001	0.000	0.000	0.000	0.000
259	A	272	VAL	0	0.032	0.013	50.548	0.001	0.001	0.000	0.000	0.000	0.000
260	A	273	PHE	0	-0.038	-0.002	51.499	0.000	0.000	0.000	0.000	0.000	0.000
261	A	274	ALA	0	0.050	0.031	56.153	0.002	0.002	0.000	0.000	0.000	0.000
262	A	275	GLY	0	0.060	0.012	58.774	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	ALA	0	0.016	0.006	59.811	0.000	0.000	0.000	0.000	0.000	0.000
264	A	277	ASN	0	-0.055	-0.026	54.955	0.001	0.001	0.000	0.000	0.000	0.000
265	A	278	TYR	0	-0.002	-0.019	56.378	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	279	ALA	0	-0.011	-0.007	58.170	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	ALA	0	-0.002	-0.003	56.234	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	TRP	0	0.015	0.003	50.058	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	282	ALA	0	-0.009	-0.006	55.374	0.000	0.000	0.000	0.000	0.000	0.000
270	A	283	VAL	0	-0.012	-0.011	58.311	0.001	0.001	0.000	0.000	0.000	0.000
271	A	284	ASN	0	-0.019	-0.016	52.229	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	285	VAL	0	0.022	0.005	53.407	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	286	ALA	0	-0.046	-0.021	55.173	0.000	0.000	0.000	0.000	0.000	0.000
274	A	287	GLN	0	-0.033	-0.032	56.044	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	288	VAL	0	-0.064	-0.023	51.458	0.000	0.000	0.000	0.000	0.000	0.000
276	A	289	ILE	0	-0.030	-0.013	52.525	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	290	ASP	-1	-0.731	-0.836	54.787	-0.054	-0.054	0.000	0.000	0.000	0.000
278	A	291	SER	0	0.018	-0.018	57.025	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	292	GLU	-1	-0.851	-0.891	53.171	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	293	THR	0	-0.036	-0.047	51.588	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	294	ALA	0	-0.030	0.001	53.483	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	295	ASP	-1	-0.912	-0.953	56.169	-0.052	-0.052	0.000	0.000	0.000	0.000
283	A	296	ASN	0	-0.049	-0.025	50.231	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	297	LEU	0	0.055	0.026	49.296	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	298	GLU	-1	-0.692	-0.796	43.484	-0.099	-0.099	0.000	0.000	0.000	0.000
286	A	299	LYS	1	0.784	0.861	47.056	0.062	0.062	0.000	0.000	0.000	0.000
287	A	300	THR	0	0.010	-0.003	49.012	0.000	0.000	0.000	0.000	0.000	0.000
288	A	301	THR	0	0.002	-0.004	45.013	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	302	ALA	0	-0.028	-0.009	44.628	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	303	ALA	0	0.004	0.016	45.632	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	304	LEU	0	-0.001	-0.015	48.555	0.001	0.001	0.000	0.000	0.000	0.000
292	A	305	SER	0	-0.096	-0.054	43.003	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	306	ILE	0	-0.035	-0.013	42.777	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.023	0.013	45.055	0.003	0.003	0.000	0.000	0.000	0.000
295	A	308	PRO	0	-0.013	-0.002	47.379	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	309	GLY	0	0.020	-0.011	48.566	0.002	0.002	0.000	0.000	0.000	0.000
297	A	310	ILE	0	0.034	0.023	46.524	0.001	0.001	0.000	0.000	0.000	0.000
298	A	311	GLY	0	0.027	0.005	48.487	0.000	0.000	0.000	0.000	0.000	0.000
299	A	312	SER	0	-0.018	-0.025	49.078	0.000	0.000	0.000	0.000	0.000	0.000
300	A	313	VAL	0	-0.007	0.014	52.021	0.001	0.001	0.000	0.000	0.000	0.000
301	A	314	MET	0	-0.011	0.004	46.038	0.000	0.000	0.000	0.000	0.000	0.000
302	A	315	GLY	0	0.039	0.036	50.665	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	316	ILE	0	-0.068	-0.044	45.285	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	317	ALA	0	0.039	0.013	48.043	0.002	0.002	0.000	0.000	0.000	0.000
305	A	318	ASP	-1	-0.901	-0.953	46.795	-0.082	-0.082	0.000	0.000	0.000	0.000
306	A	319	GLY	0	-0.032	-0.004	43.113	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	320	ALA	0	-0.017	-0.010	43.426	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	321	VAL	0	0.038	0.011	45.143	0.002	0.002	0.000	0.000	0.000	0.000
309	A	322	HIS	0	-0.061	-0.030	47.869	0.003	0.003	0.000	0.000	0.000	0.000
310	A	323	HIS	0	0.000	0.009	51.618	0.002	0.002	0.000	0.000	0.000	0.000
311	A	324	ASN	0	-0.069	-0.041	50.090	0.000	0.000	0.000	0.000	0.000	0.000
312	A	325	THR	0	0.059	0.021	51.580	0.001	0.001	0.000	0.000	0.000	0.000
313	A	326	GLU	-1	-0.811	-0.921	53.468	-0.076	-0.076	0.000	0.000	0.000	0.000
314	A	327	GLU	-1	-0.814	-0.885	55.673	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	328	ILE	0	0.032	0.014	56.336	0.001	0.001	0.000	0.000	0.000	0.000
316	A	329	VAL	0	0.017	0.017	52.118	0.001	0.001	0.000	0.000	0.000	0.000
317	A	330	ALA	0	0.028	0.017	55.199	0.001	0.001	0.000	0.000	0.000	0.000
318	A	331	GLN	0	-0.078	-0.060	57.938	0.002	0.002	0.000	0.000	0.000	0.000
319	A	332	SER	0	-0.032	-0.022	55.138	0.003	0.003	0.000	0.000	0.000	0.000
320	A	333	ILE	0	0.010	-0.001	53.113	0.001	0.001	0.000	0.000	0.000	0.000
321	A	334	ALA	0	0.017	0.012	57.009	0.001	0.001	0.000	0.000	0.000	0.000
322	A	335	LEU	0	0.014	0.010	60.557	0.002	0.002	0.000	0.000	0.000	0.000
323	A	336	SER	0	0.014	-0.004	55.855	0.002	0.002	0.000	0.000	0.000	0.000
324	A	337	SER	0	-0.049	-0.033	58.896	0.002	0.002	0.000	0.000	0.000	0.000
325	A	338	LEU	0	-0.026	-0.029	60.009	0.002	0.002	0.000	0.000	0.000	0.000
326	A	339	MET	0	-0.046	0.001	60.874	0.001	0.001	0.000	0.000	0.000	0.000
327	A	340	VAL	0	0.037	0.018	57.122	0.001	0.001	0.000	0.000	0.000	0.000
328	A	341	ALA	0	-0.045	-0.024	60.425	0.001	0.001	0.000	0.000	0.000	0.000
329	A	342	GLN	0	0.044	0.014	63.556	0.003	0.003	0.000	0.000	0.000	0.000
330	A	343	ALA	0	0.013	0.017	61.176	0.001	0.001	0.000	0.000	0.000	0.000
331	A	344	ILE	0	0.019	0.016	59.748	0.001	0.001	0.000	0.000	0.000	0.000
332	A	345	PRO	0	-0.026	-0.011	63.211	0.001	0.001	0.000	0.000	0.000	0.000
333	A	346	LEU	0	-0.090	-0.031	65.446	0.002	0.002	0.000	0.000	0.000	0.000
334	A	347	VAL	0	-0.049	-0.044	61.008	0.001	0.001	0.000	0.000	0.000	0.000
335	A	348	GLY	0	0.084	0.059	60.935	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	349	GLU	-1	-0.980	-0.984	60.140	-0.045	-0.045	0.000	0.000	0.000	0.000
337	A	350	LEU	0	-0.020	-0.007	59.173	0.000	0.000	0.000	0.000	0.000	0.000
338	A	351	VAL	0	-0.015	-0.014	63.273	0.001	0.001	0.000	0.000	0.000	0.000
339	A	352	ASP	-1	-0.814	-0.911	63.088	-0.045	-0.045	0.000	0.000	0.000	0.000
340	A	353	ILE	0	-0.063	-0.045	62.917	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	354	GLY	0	-0.037	-0.005	63.188	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	355	PHE	0	0.048	0.025	54.549	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	356	ALA	0	0.028	0.007	58.613	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	357	ALA	0	-0.031	0.002	59.557	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	358	TYR	0	-0.003	-0.007	55.330	0.000	0.000	0.000	0.000	0.000	0.000
346	A	359	ASN	0	0.013	-0.005	54.501	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	360	PHE	0	0.001	0.022	53.593	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	361	VAL	0	0.005	0.002	53.695	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	362	GLU	-1	-0.847	-0.911	51.969	-0.076	-0.076	0.000	0.000	0.000	0.000
350	A	363	SER	0	-0.003	-0.003	48.875	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	364	ILE	0	0.009	0.002	48.819	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	365	ILE	0	-0.014	-0.003	49.511	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	366	ASN	0	-0.039	-0.015	44.010	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	367	LEU	0	0.058	0.020	44.332	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	368	PHE	0	-0.025	-0.022	44.964	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	369	GLN	0	-0.055	-0.026	44.649	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	370	VAL	0	0.027	0.028	39.648	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	371	VAL	0	0.007	0.009	40.627	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	372	HIS	0	0.022	-0.006	41.996	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	373	ASN	0	-0.009	-0.006	37.718	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	374	SER	0	-0.032	-0.025	37.506	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	375	TYR	0	-0.034	-0.028	37.938	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	376	ASN	0	-0.027	-0.004	39.986	0.003	0.003	0.000	0.000	0.000	0.000
364	A	377	ARG	1	0.801	0.893	32.339	0.182	0.182	0.000	0.000	0.000	0.000
365	A	378	PRO	0	-0.021	-0.014	32.296	0.004	0.004	0.000	0.000	0.000	0.000
366	A	379	ALA	0	0.066	0.037	32.725	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	380	TYR	0	-0.054	-0.030	27.391	0.011	0.011	0.000	0.000	0.000	0.000
368	A	381	SER	0	0.066	0.026	33.726	0.003	0.003	0.000	0.000	0.000	0.000
369	A	382	PRO	0	0.057	0.015	36.219	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	383	GLY	0	-0.001	0.008	36.075	0.004	0.004	0.000	0.000	0.000	0.000
371	A	384	HIS	1	0.829	0.930	34.003	0.136	0.136	0.000	0.000	0.000	0.000
372	A	385	LYS	1	0.846	0.919	28.627	0.181	0.181	0.000	0.000	0.000	0.000
373	A	386	THR	0	0.025	-0.004	26.230	0.012	0.012	0.000	0.000	0.000	0.000
374	A	387	GLN	0	0.039	0.041	29.552	0.014	0.014	0.000	0.000	0.000	0.000
375	A	388	PRO	0	0.017	0.010	32.616	0.007	0.007	0.000	0.000	0.000	0.000
376	A	389	PHE	0	-0.001	-0.017	35.306	0.002	0.002	0.000	0.000	0.000	0.000
377	A	390	LEU	0	0.002	-0.002	37.913	0.002	0.002	0.000	0.000	0.000	0.000
378	A	391	HIS	0	0.063	0.029	41.349	0.000	0.000	0.000	0.000	0.000	0.000
379	A	392	ASP	-1	-0.824	-0.875	44.982	-0.065	-0.065	0.000	0.000	0.000	0.000
380	A	393	GLY	0	0.086	0.056	46.100	0.004	0.004	0.000	0.000	0.000	0.000
381	A	394	TYR	0	-0.075	-0.068	42.366	0.001	0.001	0.000	0.000	0.000	0.000
382	A	395	ALA	0	0.028	0.011	37.968	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	396	VAL	0	-0.045	-0.022	36.905	0.002	0.002	0.000	0.000	0.000	0.000
384	A	397	SER	0	0.024	-0.005	31.332	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	398	TRP	0	0.013	0.008	30.341	0.008	0.008	0.000	0.000	0.000	0.000
386	A	399	ASN	0	-0.066	-0.020	27.417	-0.013	-0.013	0.000	0.000	0.000	0.000
387	A	400	THR	0	0.021	-0.019	23.386	-0.018	-0.018	0.000	0.000	0.000	0.000
388	A	401	VAL	0	0.073	0.019	24.027	0.017	0.017	0.000	0.000	0.000	0.000
389	A	402	GLU	-1	-0.762	-0.825	23.378	-0.234	-0.234	0.000	0.000	0.000	0.000
390	A	403	ASP	-1	-0.776	-0.864	25.508	-0.162	-0.162	0.000	0.000	0.000	0.000
391	A	404	SER	0	-0.006	-0.004	28.572	0.013	0.013	0.000	0.000	0.000	0.000
392	A	405	ILE	0	-0.030	-0.026	26.181	0.003	0.003	0.000	0.000	0.000	0.000
393	A	406	ILE	0	0.017	0.023	29.884	0.002	0.002	0.000	0.000	0.000	0.000
394	A	407	ARG	1	0.796	0.864	24.176	0.233	0.233	0.000	0.000	0.000	0.000
395	A	408	THR	0	0.065	0.029	30.740	0.013	0.013	0.000	0.000	0.000	0.000
396	A	409	GLY	0	-0.008	0.013	31.648	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	410	PHE	0	-0.022	-0.009	30.268	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	411	GLN	0	-0.021	-0.007	32.832	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	GLY	0	0.005	-0.004	32.433	0.000	0.000	0.000	0.000	0.000	0.000
400	A	413	GLU	-1	-0.862	-0.908	31.311	-0.068	-0.068	0.000	0.000	0.000	0.000
401	A	414	SER	0	-0.024	-0.028	29.875	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	415	GLY	0	-0.007	0.000	29.555	0.009	0.009	0.000	0.000	0.000	0.000
403	A	416	HIS	0	-0.032	0.001	29.329	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	417	ASP	-1	-0.794	-0.864	28.762	-0.109	-0.109	0.000	0.000	0.000	0.000
405	A	418	ILE	0	-0.032	-0.023	31.273	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	419	LYS	1	0.880	0.954	28.230	0.180	0.180	0.000	0.000	0.000	0.000
407	A	420	ILE	0	-0.014	-0.025	34.025	0.000	0.000	0.000	0.000	0.000	0.000
408	A	421	THR	0	0.014	-0.003	37.419	0.004	0.004	0.000	0.000	0.000	0.000
409	A	422	ALA	0	0.024	-0.002	39.514	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	423	GLU	-1	-0.892	-0.932	42.350	-0.070	-0.070	0.000	0.000	0.000	0.000
411	A	424	ASN	0	-0.004	-0.008	43.534	0.002	0.002	0.000	0.000	0.000	0.000
412	A	425	THR	0	0.043	0.033	46.240	0.001	0.001	0.000	0.000	0.000	0.000
413	A	426	PRO	0	-0.032	-0.028	46.948	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	427	LEU	0	0.034	0.035	46.233	0.003	0.003	0.000	0.000	0.000	0.000
415	A	428	PRO	0	-0.030	-0.018	46.383	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	429	ILE	0	0.009	0.017	42.826	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	430	ALA	0	-0.046	-0.016	46.156	0.003	0.003	0.000	0.000	0.000	0.000
418	A	431	GLY	0	-0.049	-0.045	45.672	0.003	0.003	0.000	0.000	0.000	0.000
419	A	432	VAL	0	-0.009	0.002	40.455	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	433	LEU	0	-0.008	0.005	43.870	0.004	0.004	0.000	0.000	0.000	0.000
421	A	434	LEU	0	-0.003	-0.010	39.149	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	435	PRO	0	0.079	0.049	39.513	0.005	0.005	0.000	0.000	0.000	0.000
423	A	436	THR	0	-0.082	-0.064	41.163	0.000	0.000	0.000	0.000	0.000	0.000
424	A	437	ILE	0	0.058	0.022	40.403	0.000	0.000	0.000	0.000	0.000	0.000
425	A	438	PRO	0	-0.009	-0.005	42.400	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	439	GLY	0	0.013	0.007	42.199	0.000	0.000	0.000	0.000	0.000	0.000
427	A	440	LYS	1	0.790	0.859	38.990	0.075	0.075	0.000	0.000	0.000	0.000
428	A	441	LEU	0	-0.017	-0.013	36.620	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	442	ASP	-1	-0.772	-0.864	39.204	-0.056	-0.056	0.000	0.000	0.000	0.000
430	A	443	VAL	0	0.032	0.000	39.115	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	444	ASN	0	0.071	0.039	36.766	0.009	0.009	0.000	0.000	0.000	0.000
432	A	445	LYS	1	0.874	0.914	39.457	0.041	0.041	0.000	0.000	0.000	0.000
433	A	446	SER	0	-0.049	-0.022	40.725	0.003	0.003	0.000	0.000	0.000	0.000
434	A	447	LYS	1	0.823	0.888	31.792	0.066	0.066	0.000	0.000	0.000	0.000
435	A	448	THR	0	0.050	0.047	36.216	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	449	HIS	0	-0.133	-0.067	33.858	0.010	0.010	0.000	0.000	0.000	0.000
437	A	450	ILE	0	0.084	0.040	37.795	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	451	SER	0	-0.005	0.002	35.602	0.008	0.008	0.000	0.000	0.000	0.000
439	A	452	VAL	0	0.043	0.014	37.779	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	453	ASN	0	0.008	-0.006	37.366	0.001	0.001	0.000	0.000	0.000	0.000
441	A	454	GLY	0	0.048	0.039	36.097	0.003	0.003	0.000	0.000	0.000	0.000
442	A	455	ARG	1	0.900	0.945	37.090	0.039	0.039	0.000	0.000	0.000	0.000
443	A	456	LYS	1	0.953	0.985	35.306	0.041	0.041	0.000	0.000	0.000	0.000
444	A	457	ILE	0	-0.047	-0.012	39.270	0.006	0.006	0.000	0.000	0.000	0.000
445	A	458	ARG	1	0.910	0.941	40.235	0.035	0.035	0.000	0.000	0.000	0.000
446	A	459	MET	0	0.051	0.047	41.461	0.002	0.002	0.000	0.000	0.000	0.000
447	A	460	ARG	1	0.800	0.879	44.199	0.042	0.042	0.000	0.000	0.000	0.000
448	A	461	CYS	0	-0.043	-0.018	43.440	0.004	0.004	0.000	0.000	0.000	0.000
449	A	462	ARG	1	0.935	0.977	47.074	0.048	0.048	0.000	0.000	0.000	0.000
450	A	463	ALA	0	0.066	0.049	48.903	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	464	ILE	0	-0.086	-0.045	49.394	0.003	0.003	0.000	0.000	0.000	0.000
452	A	465	ASP	-1	-0.863	-0.923	51.016	-0.052	-0.052	0.000	0.000	0.000	0.000
453	A	466	GLY	0	0.059	0.021	50.247	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	467	ASP	-1	-0.898	-0.931	46.508	-0.063	-0.063	0.000	0.000	0.000	0.000
455	A	468	VAL	0	0.010	0.024	45.210	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	469	THR	0	-0.041	-0.041	43.908	0.005	0.005	0.000	0.000	0.000	0.000
457	A	470	PHE	0	0.007	-0.005	45.378	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	472	ARG	1	1.032	1.023	45.499	0.043	0.043	0.000	0.000	0.000	0.000
459	A	473	PRO	0	0.104	0.054	44.578	0.001	0.001	0.000	0.000	0.000	0.000
460	A	474	LYS	1	0.896	0.942	45.961	0.033	0.033	0.000	0.000	0.000	0.000
461	A	475	SER	0	-0.043	-0.023	46.405	0.004	0.004	0.000	0.000	0.000	0.000
462	A	476	PRO	0	0.042	0.019	47.651	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	477	VAL	0	0.002	0.010	43.050	0.001	0.001	0.000	0.000	0.000	0.000
464	A	478	TYR	0	-0.019	-0.014	45.005	0.001	0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.009	0.003	40.596	0.000	0.000	0.000	0.000	0.000	0.000
466	A	480	GLY	0	0.023	0.021	42.416	0.002	0.002	0.000	0.000	0.000	0.000
467	A	481	ASN	0	0.029	0.021	41.788	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	482	GLY	0	0.026	0.025	39.941	0.004	0.004	0.000	0.000	0.000	0.000
469	A	483	VAL	0	-0.097	-0.042	40.570	0.003	0.003	0.000	0.000	0.000	0.000
470	A	484	HIS	0	0.036	0.021	33.739	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	485	ALA	0	0.009	-0.017	37.385	0.006	0.006	0.000	0.000	0.000	0.000
472	A	486	ASN	0	-0.041	-0.023	31.793	-0.013	-0.013	0.000	0.000	0.000	0.000
473	A	487	LEU	0	-0.039	-0.015	35.026	0.009	0.009	0.000	0.000	0.000	0.000
474	A	488	HIS	0	-0.034	-0.026	29.905	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	489	VAL	0	0.005	-0.010	34.328	0.010	0.010	0.000	0.000	0.000	0.000
476	A	490	ALA	0	-0.003	-0.005	33.895	-0.006	-0.006	0.000	0.000	0.000	0.000
477	A	491	PHE	0	0.041	0.014	34.327	0.008	0.008	0.000	0.000	0.000	0.000
478	A	492	HIS	0	-0.020	-0.032	34.936	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	493	ARG	1	0.823	0.929	32.272	0.105	0.105	0.000	0.000	0.000	0.000
480	A	494	SER	0	0.004	0.006	37.027	0.002	0.002	0.000	0.000	0.000	0.000
481	A	495	SER	0	0.019	0.012	39.465	0.004	0.004	0.000	0.000	0.000	0.000
482	A	496	SER	0	0.033	0.010	35.877	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	497	GLU	-1	-0.967	-0.978	36.129	-0.078	-0.078	0.000	0.000	0.000	0.000
484	A	498	LYS	1	0.903	0.933	32.427	0.125	0.125	0.000	0.000	0.000	0.000
485	A	499	ILE	0	-0.004	0.010	36.245	0.005	0.005	0.000	0.000	0.000	0.000
486	A	500	HIS	0	0.025	0.011	38.088	-0.009	-0.009	0.000	0.000	0.000	0.000
487	A	501	SER	0	0.022	-0.003	40.774	0.001	0.001	0.000	0.000	0.000	0.000
488	A	502	ASN	0	-0.050	-0.032	41.906	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	503	GLU	-1	-0.796	-0.866	42.211	-0.073	-0.073	0.000	0.000	0.000	0.000
490	A	504	ILE	0	-0.053	-0.022	39.406	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	SER	0	0.005	0.000	42.555	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	506	SER	0	-0.030	-0.028	43.432	0.002	0.002	0.000	0.000	0.000	0.000
493	A	507	ASP	-1	-0.837	-0.906	39.212	-0.109	-0.109	0.000	0.000	0.000	0.000
494	A	508	SER	0	-0.018	-0.031	38.390	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	509	ILE	0	-0.047	-0.004	36.359	0.007	0.007	0.000	0.000	0.000	0.000
496	A	510	GLY	0	-0.025	-0.026	39.984	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	511	VAL	0	-0.001	0.007	39.868	0.005	0.005	0.000	0.000	0.000	0.000
498	A	512	LEU	0	-0.018	-0.007	42.977	0.000	0.000	0.000	0.000	0.000	0.000
499	A	513	GLY	0	0.058	0.018	46.521	0.001	0.001	0.000	0.000	0.000	0.000
500	A	514	TYR	0	-0.023	-0.018	47.467	0.004	0.004	0.000	0.000	0.000	0.000
501	A	515	GLN	0	-0.039	-0.026	51.055	0.001	0.001	0.000	0.000	0.000	0.000
502	A	516	LYS	1	0.897	0.932	51.516	0.062	0.062	0.000	0.000	0.000	0.000
503	A	517	THR	0	-0.016	-0.011	56.606	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	518	VAL	0	0.012	-0.001	56.065	0.001	0.001	0.000	0.000	0.000	0.000
505	A	519	ASP	-1	-0.856	-0.929	58.897	-0.047	-0.047	0.000	0.000	0.000	0.000
506	A	520	HIS	0	-0.004	0.011	61.156	0.002	0.002	0.000	0.000	0.000	0.000
507	A	521	THR	0	-0.010	-0.001	59.116	0.002	0.002	0.000	0.000	0.000	0.000
508	A	522	LYS	1	0.828	0.908	58.347	0.038	0.038	0.000	0.000	0.000	0.000
509	A	523	VAL	0	0.055	0.045	53.205	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	ASN	0	-0.054	-0.046	50.439	0.003	0.003	0.000	0.000	0.000	0.000
511	A	525	SER	0	-0.031	-0.032	47.955	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	526	LYS	1	0.892	0.945	43.526	0.084	0.084	0.000	0.000	0.000	0.000
513	A	527	LEU	0	0.018	0.023	41.750	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	528	SER	0	-0.018	-0.013	41.024	0.004	0.004	0.000	0.000	0.000	0.000
515	A	529	LEU	0	-0.004	0.017	35.287	-0.004	-0.004	0.000	0.000	0.000	0.000
516	A	530	PHE	0	0.002	-0.005	36.436	0.004	0.004	0.000	0.000	0.000	0.000
517	A	531	PHE	0	-0.020	-0.005	33.533	-0.010	-0.010	0.000	0.000	0.000	0.000
518	A	532	GLU	-1	-0.795	-0.884	30.800	-0.187	-0.187	0.000	0.000	0.000	0.000
519	A	533	ILE	0	0.010	0.014	32.673	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	534	LYS	1	0.898	0.942	28.206	0.204	0.204	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.024	0.011	27.104	0.008	0.008	0.000	0.000	0.000	0.000

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