FMO DATABASE

FMODB ID: 5N29Z

Calculation Name: 4GMO-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4GMO

Chain ID: A

ChEMBL ID:
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UniProt ID: G0S5S6

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	556
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10758621.223093
FMO2-HF: Nuclear repulsion	10545097.94201
FMO2-HF: Total energy	-213523.281083
FMO2-MP2: Total energy	-214154.972876

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:25:ASP)

Summations of interaction energy for fragment #1(A:25:ASP)

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.
7.341	16.556	5.329	-6.327	-8.217	0.065

Interaction energy analysis for fragmet #1(A:25:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.889 / q_NPA : -0.971

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	27	GLU	-1	-0.878	-0.949	2.290	27.349	31.604	2.249	-2.903	-3.601	0.030
4	A	28	LEU	0	-0.035	-0.017	2.149	-23.011	-18.234	3.080	-3.379	-4.478	0.035
5	A	29	ALA	0	-0.008	-0.001	4.415	-9.975	-9.792	0.000	-0.045	-0.138	0.000
6	A	30	LYS	1	0.914	0.951	6.383	-29.061	-29.061	0.000	0.000	0.000	0.000
7	A	31	LEU	0	0.002	0.010	6.949	-4.285	-4.285	0.000	0.000	0.000	0.000
8	A	32	ARG	1	0.832	0.885	8.124	-28.417	-28.417	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.945	-0.995	9.737	23.410	23.410	0.000	0.000	0.000	0.000
10	A	34	ASP	-1	-0.834	-0.893	12.018	21.712	21.712	0.000	0.000	0.000	0.000
11	A	35	LYS	1	0.902	0.930	13.094	-22.993	-22.993	0.000	0.000	0.000	0.000
12	A	36	ILE	0	-0.061	0.017	10.852	-0.919	-0.919	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.014	-0.004	12.473	-1.417	-1.417	0.000	0.000	0.000	0.000
14	A	38	PRO	0	-0.021	-0.010	15.376	-1.200	-1.200	0.000	0.000	0.000	0.000
15	A	39	VAL	0	0.064	0.028	17.122	-0.908	-0.908	0.000	0.000	0.000	0.000
16	A	40	LEU	0	0.009	0.013	15.368	-0.788	-0.788	0.000	0.000	0.000	0.000
17	A	41	LYS	1	0.900	0.948	19.431	-13.882	-13.882	0.000	0.000	0.000	0.000
18	A	42	ASP	-1	-0.894	-0.943	21.747	12.787	12.787	0.000	0.000	0.000	0.000
19	A	43	LEU	0	-0.058	0.005	21.481	-0.583	-0.583	0.000	0.000	0.000	0.000
20	A	44	LYS	1	0.903	0.970	21.118	-13.660	-13.660	0.000	0.000	0.000	0.000
21	A	45	SER	0	0.040	0.007	25.332	-0.143	-0.143	0.000	0.000	0.000	0.000
22	A	46	PRO	0	-0.030	0.002	28.383	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	47	ASP	-1	-0.903	-0.970	31.873	9.516	9.516	0.000	0.000	0.000	0.000
24	A	48	ALA	0	0.041	0.020	29.808	0.253	0.253	0.000	0.000	0.000	0.000
25	A	49	LYS	1	0.895	0.957	30.658	-10.087	-10.087	0.000	0.000	0.000	0.000
26	A	50	SER	0	0.021	-0.044	26.391	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	51	ARG	1	0.958	0.975	26.228	-10.007	-10.007	0.000	0.000	0.000	0.000
28	A	52	THR	0	0.055	0.016	26.820	0.355	0.355	0.000	0.000	0.000	0.000
29	A	53	THR	0	-0.057	-0.006	26.139	0.040	0.040	0.000	0.000	0.000	0.000
30	A	54	ALA	0	0.019	0.018	22.936	0.469	0.469	0.000	0.000	0.000	0.000
31	A	55	ALA	0	0.014	0.011	22.689	0.601	0.601	0.000	0.000	0.000	0.000
32	A	56	GLY	0	0.019	0.004	23.615	0.365	0.365	0.000	0.000	0.000	0.000
33	A	57	ALA	0	-0.041	-0.026	20.951	0.350	0.350	0.000	0.000	0.000	0.000
34	A	58	ILE	0	0.001	-0.032	18.692	0.840	0.840	0.000	0.000	0.000	0.000
35	A	59	ALA	0	0.032	0.035	19.651	0.608	0.608	0.000	0.000	0.000	0.000
36	A	60	ASN	0	-0.002	-0.007	20.020	0.023	0.023	0.000	0.000	0.000	0.000
37	A	61	ILE	0	-0.067	-0.031	14.858	0.975	0.975	0.000	0.000	0.000	0.000
38	A	62	VAL	0	-0.041	-0.028	15.212	1.486	1.486	0.000	0.000	0.000	0.000
39	A	63	GLN	0	0.038	0.036	16.560	0.424	0.424	0.000	0.000	0.000	0.000
40	A	64	ASP	-1	-0.957	-0.948	11.333	26.994	26.994	0.000	0.000	0.000	0.000
41	A	65	ALA	0	0.049	0.017	11.123	0.425	0.425	0.000	0.000	0.000	0.000
42	A	66	LYS	1	0.953	0.956	5.734	-38.418	-38.418	0.000	0.000	0.000	0.000
43	A	67	CYS	0	0.004	0.003	8.829	1.038	1.038	0.000	0.000	0.000	0.000
44	A	68	ARG	1	0.858	0.916	11.297	-19.235	-19.235	0.000	0.000	0.000	0.000
45	A	69	LYS	1	0.872	0.926	9.703	-22.126	-22.126	0.000	0.000	0.000	0.000
46	A	70	LEU	0	-0.019	-0.008	6.447	-0.844	-0.844	0.000	0.000	0.000	0.000
47	A	71	LEU	0	0.040	0.018	10.284	-1.348	-1.348	0.000	0.000	0.000	0.000
48	A	72	LEU	0	0.008	0.011	13.970	-1.087	-1.087	0.000	0.000	0.000	0.000
49	A	73	ARG	1	0.917	0.969	8.933	-26.391	-26.391	0.000	0.000	0.000	0.000
50	A	74	GLU	-1	-0.899	-0.951	12.050	21.012	21.012	0.000	0.000	0.000	0.000
51	A	75	GLN	0	-0.055	-0.021	14.571	-1.819	-1.819	0.000	0.000	0.000	0.000
52	A	76	VAL	0	0.036	0.014	16.977	-0.934	-0.934	0.000	0.000	0.000	0.000
53	A	77	VAL	0	0.045	0.026	19.345	-0.637	-0.637	0.000	0.000	0.000	0.000
54	A	78	HIS	0	0.041	0.028	21.340	-0.558	-0.558	0.000	0.000	0.000	0.000
55	A	79	ILE	0	0.014	0.008	20.274	-0.522	-0.522	0.000	0.000	0.000	0.000
56	A	80	VAL	0	-0.029	-0.010	23.197	-0.553	-0.553	0.000	0.000	0.000	0.000
57	A	81	LEU	0	0.006	-0.015	25.426	-0.480	-0.480	0.000	0.000	0.000	0.000
58	A	82	THR	0	-0.070	-0.033	26.230	-0.436	-0.436	0.000	0.000	0.000	0.000
59	A	83	GLU	-1	-0.966	-0.975	26.240	11.316	11.316	0.000	0.000	0.000	0.000
60	A	84	THR	0	-0.023	-0.018	25.919	-0.276	-0.276	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.004	-0.001	28.770	-0.293	-0.293	0.000	0.000	0.000	0.000
62	A	86	THR	0	-0.048	-0.014	31.087	-0.310	-0.310	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.823	-0.884	32.201	9.136	9.136	0.000	0.000	0.000	0.000
64	A	88	ASN	0	0.055	0.019	34.166	-0.224	-0.224	0.000	0.000	0.000	0.000
65	A	89	ASN	0	-0.064	-0.030	35.278	0.037	0.037	0.000	0.000	0.000	0.000
66	A	90	ILE	0	0.017	0.002	35.255	0.209	0.209	0.000	0.000	0.000	0.000
67	A	91	ASP	-1	-0.845	-0.935	34.272	8.894	8.894	0.000	0.000	0.000	0.000
68	A	92	SER	0	-0.036	-0.018	31.239	0.496	0.496	0.000	0.000	0.000	0.000
69	A	93	ARG	1	0.899	0.936	30.689	-8.216	-8.216	0.000	0.000	0.000	0.000
70	A	94	ALA	0	-0.008	0.002	31.566	0.199	0.199	0.000	0.000	0.000	0.000
71	A	95	ALA	0	0.013	0.012	27.839	0.253	0.253	0.000	0.000	0.000	0.000
72	A	96	GLY	0	0.008	-0.004	26.930	0.476	0.476	0.000	0.000	0.000	0.000
73	A	97	TRP	0	0.023	-0.009	27.027	0.418	0.418	0.000	0.000	0.000	0.000
74	A	98	GLU	-1	-0.847	-0.927	26.359	11.404	11.404	0.000	0.000	0.000	0.000
75	A	99	ILE	0	-0.048	-0.019	21.856	0.471	0.471	0.000	0.000	0.000	0.000
76	A	100	LEU	0	-0.032	-0.019	23.333	0.533	0.533	0.000	0.000	0.000	0.000
77	A	101	LYS	1	0.916	0.985	24.941	-10.750	-10.750	0.000	0.000	0.000	0.000
78	A	102	VAL	0	0.010	-0.002	21.489	0.204	0.204	0.000	0.000	0.000	0.000
79	A	103	LEU	0	-0.024	-0.015	18.449	0.593	0.593	0.000	0.000	0.000	0.000
80	A	104	ALA	0	-0.023	-0.019	21.166	0.341	0.341	0.000	0.000	0.000	0.000
81	A	105	GLN	0	-0.027	-0.019	23.795	0.193	0.193	0.000	0.000	0.000	0.000
82	A	106	GLU	-1	-0.900	-0.947	18.479	16.391	16.391	0.000	0.000	0.000	0.000
83	A	107	GLU	-1	-0.921	-0.918	16.361	19.698	19.698	0.000	0.000	0.000	0.000
84	A	108	GLU	-1	-0.901	-0.932	19.544	14.527	14.527	0.000	0.000	0.000	0.000
85	A	109	ALA	0	0.025	-0.007	21.631	-0.129	-0.129	0.000	0.000	0.000	0.000
86	A	110	ASP	-1	-0.900	-0.973	20.531	14.504	14.504	0.000	0.000	0.000	0.000
87	A	111	PHE	0	0.057	0.027	19.931	-0.083	-0.083	0.000	0.000	0.000	0.000
88	A	112	CYS	0	0.012	0.002	22.479	-0.355	-0.355	0.000	0.000	0.000	0.000
89	A	113	VAL	0	-0.021	-0.002	25.727	-0.408	-0.408	0.000	0.000	0.000	0.000
90	A	114	HIS	0	-0.023	-0.009	20.977	-0.596	-0.596	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.018	-0.001	23.985	-0.293	-0.293	0.000	0.000	0.000	0.000
92	A	116	TYR	0	-0.043	-0.014	26.417	-0.364	-0.364	0.000	0.000	0.000	0.000
93	A	117	ARG	1	0.927	0.961	25.813	-11.475	-11.475	0.000	0.000	0.000	0.000
94	A	118	LEU	0	-0.079	-0.031	23.615	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	119	ASP	-1	-0.851	-0.914	28.205	8.903	8.903	0.000	0.000	0.000	0.000
96	A	120	VAL	0	0.015	0.010	28.831	-0.202	-0.202	0.000	0.000	0.000	0.000
97	A	121	LEU	0	0.004	-0.006	30.850	-0.212	-0.212	0.000	0.000	0.000	0.000
98	A	122	THR	0	-0.045	-0.022	34.288	-0.357	-0.357	0.000	0.000	0.000	0.000
99	A	123	ALA	0	0.017	0.011	32.302	-0.182	-0.182	0.000	0.000	0.000	0.000
100	A	124	ILE	0	-0.007	-0.006	31.605	-0.124	-0.124	0.000	0.000	0.000	0.000
101	A	125	GLU	-1	-0.925	-0.962	35.138	7.550	7.550	0.000	0.000	0.000	0.000
102	A	126	HIS	0	-0.011	-0.013	37.254	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	127	ALA	0	-0.003	0.007	35.772	-0.172	-0.172	0.000	0.000	0.000	0.000
104	A	128	ALA	0	0.025	0.004	37.865	-0.137	-0.137	0.000	0.000	0.000	0.000
105	A	129	LYS	1	0.897	0.958	40.195	-7.037	-7.037	0.000	0.000	0.000	0.000
106	A	130	ALA	0	0.045	0.021	40.437	-0.163	-0.163	0.000	0.000	0.000	0.000
107	A	131	VAL	0	-0.020	-0.006	39.428	-0.157	-0.157	0.000	0.000	0.000	0.000
108	A	132	LEU	0	0.015	-0.005	42.398	-0.175	-0.175	0.000	0.000	0.000	0.000
109	A	133	GLU	-1	-0.927	-0.967	45.557	6.784	6.784	0.000	0.000	0.000	0.000
110	A	134	THR	0	-0.042	-0.028	44.351	-0.148	-0.148	0.000	0.000	0.000	0.000
111	A	135	LEU	0	-0.058	-0.030	44.457	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	136	THR	0	-0.092	-0.041	47.969	-0.162	-0.162	0.000	0.000	0.000	0.000
113	A	137	THR	0	0.030	0.047	49.655	-0.206	-0.206	0.000	0.000	0.000	0.000
114	A	138	SER	0	0.016	-0.012	52.122	0.006	0.006	0.000	0.000	0.000	0.000
115	A	139	GLU	-1	-1.034	-0.995	53.307	5.653	5.653	0.000	0.000	0.000	0.000
116	A	140	PRO	0	-0.022	-0.014	50.202	0.076	0.076	0.000	0.000	0.000	0.000
117	A	141	PRO	0	0.022	-0.009	51.509	0.070	0.070	0.000	0.000	0.000	0.000
118	A	142	PHE	0	0.124	0.062	44.539	0.009	0.009	0.000	0.000	0.000	0.000
119	A	143	SER	0	-0.015	-0.016	49.318	0.090	0.090	0.000	0.000	0.000	0.000
120	A	144	LYS	1	0.906	0.948	51.412	-5.715	-5.715	0.000	0.000	0.000	0.000
121	A	145	LEU	0	0.000	0.034	46.157	0.004	0.004	0.000	0.000	0.000	0.000
122	A	146	LEU	0	0.037	0.014	45.988	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	147	LYS	1	0.944	0.961	44.923	-6.715	-6.715	0.000	0.000	0.000	0.000
124	A	148	ALA	0	-0.010	-0.009	40.966	0.126	0.126	0.000	0.000	0.000	0.000
125	A	149	GLN	0	0.063	0.024	40.689	0.063	0.063	0.000	0.000	0.000	0.000
126	A	150	GLN	0	-0.028	-0.019	41.926	0.159	0.159	0.000	0.000	0.000	0.000
127	A	151	ARG	1	0.949	0.967	38.871	-7.800	-7.800	0.000	0.000	0.000	0.000
128	A	152	LEU	0	0.046	0.052	35.796	0.120	0.120	0.000	0.000	0.000	0.000
129	A	153	VAL	0	-0.005	0.002	37.514	0.161	0.161	0.000	0.000	0.000	0.000
130	A	154	TRP	0	0.016	-0.002	39.140	0.067	0.067	0.000	0.000	0.000	0.000
131	A	155	ASP	-1	-0.855	-0.920	34.102	9.358	9.358	0.000	0.000	0.000	0.000
132	A	156	ILE	0	-0.047	-0.025	34.220	0.250	0.250	0.000	0.000	0.000	0.000
133	A	157	THR	0	-0.024	-0.025	35.087	0.069	0.069	0.000	0.000	0.000	0.000
134	A	158	GLY	0	0.035	0.012	35.142	0.017	0.017	0.000	0.000	0.000	0.000
135	A	159	SER	0	-0.023	-0.018	30.815	0.291	0.291	0.000	0.000	0.000	0.000
136	A	160	LEU	0	-0.045	-0.022	31.874	0.184	0.184	0.000	0.000	0.000	0.000
137	A	161	LEU	0	-0.019	0.000	34.165	0.044	0.044	0.000	0.000	0.000	0.000
138	A	162	VAL	0	0.055	0.033	29.413	0.059	0.059	0.000	0.000	0.000	0.000
139	A	163	LEU	0	-0.044	-0.031	27.408	0.164	0.164	0.000	0.000	0.000	0.000
140	A	164	ILE	0	-0.019	-0.012	30.931	0.063	0.063	0.000	0.000	0.000	0.000
141	A	165	GLY	0	0.043	0.030	33.875	-0.083	-0.083	0.000	0.000	0.000	0.000
142	A	166	LEU	0	0.002	-0.004	26.810	0.047	0.047	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.044	-0.041	28.813	0.137	0.137	0.000	0.000	0.000	0.000
144	A	168	ALA	0	-0.006	0.002	31.128	0.003	0.003	0.000	0.000	0.000	0.000
145	A	169	LEU	0	0.035	0.016	31.589	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.053	0.003	28.434	0.164	0.164	0.000	0.000	0.000	0.000
147	A	171	ARG	1	0.880	0.907	26.501	-10.871	-10.871	0.000	0.000	0.000	0.000
148	A	172	ASP	-1	-0.796	-0.886	32.598	8.602	8.602	0.000	0.000	0.000	0.000
149	A	173	GLU	-1	-0.948	-0.976	33.819	9.045	9.045	0.000	0.000	0.000	0.000
150	A	174	ILE	0	-0.055	-0.029	30.307	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	175	HIS	0	0.009	0.009	34.728	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	176	GLU	-1	-0.872	-0.950	37.203	7.303	7.303	0.000	0.000	0.000	0.000
153	A	177	ALA	0	-0.029	-0.012	36.606	-0.175	-0.175	0.000	0.000	0.000	0.000
154	A	178	VAL	0	-0.013	-0.003	35.869	-0.124	-0.124	0.000	0.000	0.000	0.000
155	A	179	ALA	0	0.034	0.036	38.680	-0.161	-0.161	0.000	0.000	0.000	0.000
156	A	180	THR	0	-0.129	-0.072	41.092	-0.229	-0.229	0.000	0.000	0.000	0.000
157	A	181	LYS	1	0.896	0.959	37.086	-8.396	-8.396	0.000	0.000	0.000	0.000
158	A	182	GLN	0	0.083	0.029	42.248	0.078	0.078	0.000	0.000	0.000	0.000
159	A	183	THR	0	-0.039	-0.033	42.881	-0.153	-0.153	0.000	0.000	0.000	0.000
160	A	184	ILE	0	0.025	0.017	37.703	0.004	0.004	0.000	0.000	0.000	0.000
161	A	185	LEU	0	0.033	0.023	41.758	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	186	ARG	1	0.813	0.896	44.593	-6.547	-6.547	0.000	0.000	0.000	0.000
163	A	187	LEU	0	-0.025	-0.003	40.559	-0.090	-0.090	0.000	0.000	0.000	0.000
164	A	188	LEU	0	0.027	0.007	40.256	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	189	PHE	0	0.043	0.020	44.188	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.920	0.972	47.332	-6.425	-6.425	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.060	-0.038	41.859	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	192	ILE	0	-0.020	0.000	44.745	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	193	SER	0	-0.024	-0.016	47.876	-0.123	-0.123	0.000	0.000	0.000	0.000
170	A	194	ALA	0	-0.057	-0.028	50.131	-0.118	-0.118	0.000	0.000	0.000	0.000
171	A	195	ASP	-1	-0.831	-0.896	49.389	6.336	6.336	0.000	0.000	0.000	0.000
172	A	196	ILE	0	-0.036	-0.016	47.664	-0.056	-0.056	0.000	0.000	0.000	0.000
173	A	197	ALA	0	-0.041	-0.016	43.760	0.062	0.062	0.000	0.000	0.000	0.000
174	A	198	PRO	0	-0.045	-0.028	41.945	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	199	GLN	0	0.058	0.024	42.820	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	200	ASP	-1	-0.870	-0.941	37.932	8.285	8.285	0.000	0.000	0.000	0.000
177	A	201	ILE	0	-0.062	-0.022	37.882	0.130	0.130	0.000	0.000	0.000	0.000
178	A	202	TYR	0	0.007	0.006	40.418	0.014	0.014	0.000	0.000	0.000	0.000
179	A	203	GLU	-1	-0.924	-0.977	40.558	7.649	7.649	0.000	0.000	0.000	0.000
180	A	204	GLU	-1	-0.938	-0.964	35.008	9.163	9.163	0.000	0.000	0.000	0.000
181	A	205	ALA	0	-0.006	-0.006	38.609	0.066	0.066	0.000	0.000	0.000	0.000
182	A	206	ILE	0	0.017	0.004	41.083	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	207	SER	0	-0.010	0.008	36.720	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	208	CYS	0	-0.001	-0.004	36.612	0.009	0.009	0.000	0.000	0.000	0.000
185	A	209	LEU	0	0.027	0.006	38.617	0.005	0.005	0.000	0.000	0.000	0.000
186	A	210	THR	0	-0.047	-0.022	40.754	-0.156	-0.156	0.000	0.000	0.000	0.000
187	A	211	THR	0	0.000	0.003	35.611	0.031	0.031	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.059	-0.034	37.675	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	213	SER	0	-0.033	-0.042	40.548	-0.130	-0.130	0.000	0.000	0.000	0.000
190	A	214	GLU	-1	-0.974	-0.971	39.941	7.863	7.863	0.000	0.000	0.000	0.000
191	A	215	ASP	-1	-0.885	-0.937	41.997	7.435	7.435	0.000	0.000	0.000	0.000
192	A	216	ASN	0	-0.001	0.000	42.028	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	217	LEU	0	0.035	0.016	44.757	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	218	LYS	1	0.931	0.968	45.269	-6.839	-6.839	0.000	0.000	0.000	0.000
195	A	219	VAL	0	0.026	0.009	42.945	-0.108	-0.108	0.000	0.000	0.000	0.000
196	A	220	GLY	0	0.027	0.013	46.381	-0.081	-0.081	0.000	0.000	0.000	0.000
197	A	221	GLN	0	-0.004	-0.015	49.215	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	222	ALA	0	-0.012	0.002	48.197	-0.098	-0.098	0.000	0.000	0.000	0.000
199	A	223	ILE	0	-0.019	-0.015	46.745	-0.071	-0.071	0.000	0.000	0.000	0.000
200	A	224	THR	0	-0.043	-0.030	50.770	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	225	ASP	-1	-0.946	-0.960	53.779	5.675	5.675	0.000	0.000	0.000	0.000
202	A	226	ASP	-1	-0.793	-0.864	52.124	6.068	6.068	0.000	0.000	0.000	0.000
203	A	227	GLN	0	-0.033	-0.026	54.235	-0.056	-0.056	0.000	0.000	0.000	0.000
204	A	228	GLU	-1	-0.893	-0.919	52.309	6.118	6.118	0.000	0.000	0.000	0.000
205	A	229	THR	0	-0.118	-0.115	51.549	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	230	HIS	0	-0.004	0.016	54.357	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	231	VAL	0	0.009	-0.007	49.160	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	232	TYR	0	0.057	0.030	52.602	0.051	0.051	0.000	0.000	0.000	0.000
209	A	233	ASP	-1	-0.869	-0.939	53.982	5.468	5.468	0.000	0.000	0.000	0.000
210	A	234	VAL	0	-0.061	-0.029	52.546	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	235	LEU	0	0.005	-0.005	48.524	0.012	0.012	0.000	0.000	0.000	0.000
212	A	236	LEU	0	0.026	0.015	52.679	0.003	0.003	0.000	0.000	0.000	0.000
213	A	237	LYS	1	0.881	0.928	55.714	-5.415	-5.415	0.000	0.000	0.000	0.000
214	A	238	LEU	0	-0.017	-0.004	50.534	-0.058	-0.058	0.000	0.000	0.000	0.000
215	A	239	ALA	0	-0.009	0.001	52.537	0.017	0.017	0.000	0.000	0.000	0.000
216	A	240	THR	0	0.010	0.018	53.722	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	241	GLY	0	-0.041	-0.005	56.752	-0.110	-0.110	0.000	0.000	0.000	0.000
218	A	242	THR	0	-0.040	-0.040	56.762	0.045	0.045	0.000	0.000	0.000	0.000
219	A	243	ASP	-1	-0.777	-0.867	51.733	6.243	6.243	0.000	0.000	0.000	0.000
220	A	244	PRO	0	0.016	0.006	49.776	0.024	0.024	0.000	0.000	0.000	0.000
221	A	245	ARG	1	0.753	0.846	47.297	-6.316	-6.316	0.000	0.000	0.000	0.000
222	A	246	ALA	0	0.005	0.016	49.258	0.065	0.065	0.000	0.000	0.000	0.000
223	A	247	VAL	0	0.005	-0.019	46.602	0.007	0.007	0.000	0.000	0.000	0.000
224	A	248	MET	0	-0.008	-0.002	43.373	0.066	0.066	0.000	0.000	0.000	0.000
225	A	249	ALA	0	0.018	0.021	46.426	0.071	0.071	0.000	0.000	0.000	0.000
226	A	250	CYS	0	-0.053	-0.015	49.103	-0.061	-0.061	0.000	0.000	0.000	0.000
227	A	251	GLY	0	0.021	0.027	45.441	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	252	VAL	0	0.003	0.005	44.840	0.035	0.035	0.000	0.000	0.000	0.000
229	A	253	LEU	0	-0.016	-0.017	46.692	-0.040	-0.040	0.000	0.000	0.000	0.000
230	A	254	HIS	1	0.829	0.895	46.533	-6.726	-6.726	0.000	0.000	0.000	0.000
231	A	255	ASN	0	0.006	0.011	42.569	-0.116	-0.116	0.000	0.000	0.000	0.000
232	A	256	VAL	0	0.008	-0.003	46.869	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	257	PHE	0	-0.021	-0.017	49.353	-0.107	-0.107	0.000	0.000	0.000	0.000
234	A	258	THR	0	0.018	0.001	47.878	-0.168	-0.168	0.000	0.000	0.000	0.000
235	A	259	SER	0	-0.018	0.005	46.812	0.013	0.013	0.000	0.000	0.000	0.000
236	A	260	LEU	0	-0.097	-0.052	48.956	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	261	GLN	0	-0.036	-0.007	52.287	-0.186	-0.186	0.000	0.000	0.000	0.000
238	A	262	TRP	0	-0.043	0.000	54.153	-0.143	-0.143	0.000	0.000	0.000	0.000
239	A	263	MET	0	-0.001	-0.017	53.892	0.079	0.079	0.000	0.000	0.000	0.000
240	A	264	ASP	-1	-0.752	-0.873	57.395	5.352	5.352	0.000	0.000	0.000	0.000
241	A	265	HIS	0	0.017	0.001	56.744	-0.135	-0.135	0.000	0.000	0.000	0.000
242	A	266	SER	0	-0.087	-0.043	58.694	-0.070	-0.070	0.000	0.000	0.000	0.000
243	A	267	PRO	0	-0.024	0.017	59.569	0.084	0.084	0.000	0.000	0.000	0.000
244	A	268	GLY	0	0.068	0.023	58.654	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	269	LYS	1	0.902	0.948	59.315	-5.295	-5.295	0.000	0.000	0.000	0.000
246	A	270	ASP	-1	-0.972	-0.993	61.063	5.092	5.092	0.000	0.000	0.000	0.000
247	A	271	GLY	0	-0.006	-0.008	62.934	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	272	ALA	0	-0.070	-0.012	57.407	0.031	0.031	0.000	0.000	0.000	0.000
249	A	273	CYS	0	0.048	0.021	56.382	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.702	-0.863	52.301	6.199	6.199	0.000	0.000	0.000	0.000
251	A	275	ALA	0	-0.011	-0.002	54.925	0.023	0.023	0.000	0.000	0.000	0.000
252	A	276	ILE	0	-0.042	-0.024	56.800	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	277	LEU	0	-0.006	-0.005	51.500	0.006	0.006	0.000	0.000	0.000	0.000
254	A	278	ILE	0	-0.024	0.002	54.173	0.071	0.071	0.000	0.000	0.000	0.000
255	A	279	PRO	0	0.025	0.011	55.348	0.045	0.045	0.000	0.000	0.000	0.000
256	A	280	THR	0	-0.043	-0.030	52.628	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	281	LEU	0	0.009	0.001	49.137	0.078	0.078	0.000	0.000	0.000	0.000
258	A	282	THR	0	0.001	-0.007	51.977	0.085	0.085	0.000	0.000	0.000	0.000
259	A	283	ARG	1	0.989	0.999	54.411	-5.526	-5.526	0.000	0.000	0.000	0.000
260	A	284	ALA	0	-0.007	0.001	49.894	0.013	0.013	0.000	0.000	0.000	0.000
261	A	285	LEU	0	-0.036	-0.025	48.898	0.096	0.096	0.000	0.000	0.000	0.000
262	A	286	GLU	-1	-0.975	-0.991	51.821	5.584	5.584	0.000	0.000	0.000	0.000
263	A	287	HIS	0	-0.076	-0.028	51.778	-0.108	-0.108	0.000	0.000	0.000	0.000
264	A	288	VAL	0	-0.019	0.016	48.150	0.080	0.080	0.000	0.000	0.000	0.000
265	A	289	VAL	0	0.006	-0.011	50.629	-0.149	-0.149	0.000	0.000	0.000	0.000
266	A	290	PRO	0	-0.023	0.000	50.099	0.125	0.125	0.000	0.000	0.000	0.000
267	A	291	GLY	0	0.061	0.022	49.168	-0.145	-0.145	0.000	0.000	0.000	0.000
268	A	292	GLY	0	-0.042	-0.017	48.024	0.134	0.134	0.000	0.000	0.000	0.000
269	A	293	ALA	0	0.030	0.024	44.547	-0.052	-0.052	0.000	0.000	0.000	0.000
270	A	294	LYS	1	0.966	0.969	38.735	-8.058	-8.058	0.000	0.000	0.000	0.000
271	A	295	PHE	0	-0.010	0.019	44.108	0.002	0.002	0.000	0.000	0.000	0.000
272	A	296	ASN	0	-0.024	-0.028	41.654	0.211	0.211	0.000	0.000	0.000	0.000
273	A	297	GLY	0	-0.029	-0.020	44.298	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	298	ASP	-1	-0.856	-0.933	46.945	6.449	6.449	0.000	0.000	0.000	0.000
275	A	299	ALA	0	0.005	0.001	42.067	0.119	0.119	0.000	0.000	0.000	0.000
276	A	300	ARG	1	0.909	0.939	35.385	-8.607	-8.607	0.000	0.000	0.000	0.000
277	A	301	TYR	0	0.194	0.133	42.558	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	302	ALA	0	-0.033	-0.049	42.018	0.002	0.002	0.000	0.000	0.000	0.000
279	A	303	ASN	0	-0.099	-0.057	39.831	0.205	0.205	0.000	0.000	0.000	0.000
280	A	304	ILE	0	0.059	0.044	42.675	0.085	0.085	0.000	0.000	0.000	0.000
281	A	305	THR	0	0.011	0.005	45.016	-0.083	-0.083	0.000	0.000	0.000	0.000
282	A	306	LEU	0	0.013	-0.008	39.189	-0.051	-0.051	0.000	0.000	0.000	0.000
283	A	307	LEU	0	0.052	0.047	41.777	0.027	0.027	0.000	0.000	0.000	0.000
284	A	308	ALA	0	0.026	0.011	43.549	-0.060	-0.060	0.000	0.000	0.000	0.000
285	A	309	LEU	0	-0.029	-0.015	44.422	-0.073	-0.073	0.000	0.000	0.000	0.000
286	A	310	VAL	0	0.004	0.004	40.371	-0.032	-0.032	0.000	0.000	0.000	0.000
287	A	311	THR	0	0.009	-0.004	43.359	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	312	LEU	0	-0.026	-0.017	46.111	-0.090	-0.090	0.000	0.000	0.000	0.000
289	A	313	ALA	0	0.007	-0.003	44.224	-0.095	-0.095	0.000	0.000	0.000	0.000
290	A	314	SER	0	0.014	0.043	44.385	-0.043	-0.043	0.000	0.000	0.000	0.000
291	A	315	ILE	0	0.029	0.016	45.969	-0.074	-0.074	0.000	0.000	0.000	0.000
292	A	316	GLY	0	-0.025	-0.016	49.278	-0.118	-0.118	0.000	0.000	0.000	0.000
293	A	317	THR	0	-0.023	0.004	45.504	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	318	ASP	-1	-0.747	-0.877	47.231	6.720	6.720	0.000	0.000	0.000	0.000
295	A	319	PHE	0	-0.063	-0.026	49.770	-0.130	-0.130	0.000	0.000	0.000	0.000
296	A	320	GLN	0	0.063	0.017	51.758	-0.228	-0.228	0.000	0.000	0.000	0.000
297	A	321	GLU	-1	-0.882	-0.958	51.958	5.984	5.984	0.000	0.000	0.000	0.000
298	A	322	THR	0	-0.078	-0.042	54.991	-0.130	-0.130	0.000	0.000	0.000	0.000
299	A	323	LEU	0	-0.054	-0.022	56.026	-0.121	-0.121	0.000	0.000	0.000	0.000
300	A	324	VAL	0	-0.047	-0.009	56.065	-0.077	-0.077	0.000	0.000	0.000	0.000
301	A	325	LYS	1	0.897	0.970	55.157	-5.889	-5.889	0.000	0.000	0.000	0.000
302	A	408	LEU	0	-0.012	-0.034	62.975	-0.034	-0.034	0.000	0.000	0.000	0.000
303	A	409	GLU	-1	-0.948	-0.967	65.673	4.744	4.744	0.000	0.000	0.000	0.000
304	A	410	ASP	-1	-0.886	-0.931	65.995	4.752	4.752	0.000	0.000	0.000	0.000
305	A	411	LEU	0	-0.059	-0.027	60.824	0.068	0.068	0.000	0.000	0.000	0.000
306	A	412	PRO	0	0.041	0.010	61.428	0.027	0.027	0.000	0.000	0.000	0.000
307	A	413	THR	0	0.032	-0.005	55.309	0.052	0.052	0.000	0.000	0.000	0.000
308	A	414	LEU	0	0.019	0.018	57.854	0.058	0.058	0.000	0.000	0.000	0.000
309	A	415	ARG	1	0.888	0.941	58.880	-4.956	-4.956	0.000	0.000	0.000	0.000
310	A	416	GLU	-1	-0.884	-0.947	58.509	5.253	5.253	0.000	0.000	0.000	0.000
311	A	417	LEU	0	-0.024	-0.019	53.224	0.052	0.052	0.000	0.000	0.000	0.000
312	A	418	ILE	0	-0.053	-0.022	56.814	0.046	0.046	0.000	0.000	0.000	0.000
313	A	419	GLN	0	-0.047	-0.031	59.261	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	420	THR	0	-0.025	-0.004	57.670	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	421	ALA	0	0.017	0.013	53.531	0.050	0.050	0.000	0.000	0.000	0.000
316	A	422	VAL	0	0.004	-0.007	54.301	0.084	0.084	0.000	0.000	0.000	0.000
317	A	423	PRO	0	-0.035	-0.012	55.077	0.070	0.070	0.000	0.000	0.000	0.000
318	A	424	GLN	0	0.083	0.037	53.576	0.113	0.113	0.000	0.000	0.000	0.000
319	A	425	LEU	0	0.022	0.024	49.076	0.112	0.112	0.000	0.000	0.000	0.000
320	A	426	ILE	0	-0.028	-0.017	51.062	0.082	0.082	0.000	0.000	0.000	0.000
321	A	427	ARG	1	0.785	0.898	52.790	-5.934	-5.934	0.000	0.000	0.000	0.000
322	A	428	LEU	0	-0.010	-0.021	48.592	0.050	0.050	0.000	0.000	0.000	0.000
323	A	429	SER	0	-0.071	-0.028	48.075	0.131	0.131	0.000	0.000	0.000	0.000
324	A	430	ASN	0	-0.011	-0.012	48.598	0.189	0.189	0.000	0.000	0.000	0.000
325	A	431	LEU	0	0.011	0.026	48.629	-0.121	-0.121	0.000	0.000	0.000	0.000
326	A	432	PRO	0	-0.042	-0.018	48.562	0.083	0.083	0.000	0.000	0.000	0.000
327	A	433	ILE	0	0.014	0.008	41.227	0.024	0.024	0.000	0.000	0.000	0.000
328	A	434	ASP	-1	-0.908	-0.966	45.238	6.914	6.914	0.000	0.000	0.000	0.000
329	A	435	SER	0	-0.035	-0.024	41.285	0.088	0.088	0.000	0.000	0.000	0.000
330	A	436	ASP	-1	-0.845	-0.919	35.789	8.824	8.824	0.000	0.000	0.000	0.000
331	A	437	GLU	-1	-0.944	-0.984	38.847	8.198	8.198	0.000	0.000	0.000	0.000
332	A	438	SER	0	0.003	0.007	40.826	-0.065	-0.065	0.000	0.000	0.000	0.000
333	A	439	LEU	0	0.050	0.034	37.752	-0.104	-0.104	0.000	0.000	0.000	0.000
334	A	440	THR	0	-0.053	-0.028	37.906	0.082	0.082	0.000	0.000	0.000	0.000
335	A	441	ILE	0	0.012	-0.006	39.900	-0.050	-0.050	0.000	0.000	0.000	0.000
336	A	442	GLN	0	-0.013	0.005	43.475	0.054	0.054	0.000	0.000	0.000	0.000
337	A	443	SER	0	-0.057	-0.031	39.781	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	444	HIS	0	-0.006	-0.020	37.992	0.020	0.020	0.000	0.000	0.000	0.000
339	A	445	ALA	0	0.023	0.021	42.854	-0.097	-0.097	0.000	0.000	0.000	0.000
340	A	446	LEU	0	-0.008	-0.008	44.203	-0.136	-0.136	0.000	0.000	0.000	0.000
341	A	447	SER	0	-0.044	-0.012	41.724	-0.105	-0.105	0.000	0.000	0.000	0.000
342	A	448	ALA	0	0.076	0.031	44.224	-0.058	-0.058	0.000	0.000	0.000	0.000
343	A	449	LEU	0	-0.006	-0.004	47.108	-0.126	-0.126	0.000	0.000	0.000	0.000
344	A	450	ASN	0	-0.003	0.029	45.230	-0.175	-0.175	0.000	0.000	0.000	0.000
345	A	451	ASN	0	-0.011	-0.016	43.872	-0.047	-0.047	0.000	0.000	0.000	0.000
346	A	452	ILE	0	0.032	0.026	47.871	-0.099	-0.099	0.000	0.000	0.000	0.000
347	A	453	SER	0	-0.051	-0.046	51.306	-0.149	-0.149	0.000	0.000	0.000	0.000
348	A	454	TRP	0	-0.081	-0.048	47.652	-0.114	-0.114	0.000	0.000	0.000	0.000
349	A	455	THR	0	-0.010	-0.011	50.859	-0.032	-0.032	0.000	0.000	0.000	0.000
350	A	456	ILE	0	0.018	0.005	52.380	-0.102	-0.102	0.000	0.000	0.000	0.000
351	A	457	SER	0	-0.042	-0.010	52.985	-0.076	-0.076	0.000	0.000	0.000	0.000
352	A	458	CYS	0	-0.095	-0.044	51.804	0.022	0.022	0.000	0.000	0.000	0.000
353	A	459	LEU	0	-0.008	0.010	54.642	-0.027	-0.027	0.000	0.000	0.000	0.000
354	A	460	GLU	-1	-0.848	-0.913	58.231	5.204	5.204	0.000	0.000	0.000	0.000
355	A	461	PHE	0	0.018	0.002	59.168	-0.062	-0.062	0.000	0.000	0.000	0.000
356	A	462	ALA	0	-0.035	-0.005	63.636	-0.100	-0.100	0.000	0.000	0.000	0.000
357	A	463	ASN	0	-0.024	-0.025	65.774	-0.064	-0.064	0.000	0.000	0.000	0.000
358	A	464	GLY	0	-0.038	-0.009	68.392	-0.043	-0.043	0.000	0.000	0.000	0.000
359	A	465	GLU	-1	-0.896	-0.938	64.144	4.974	4.974	0.000	0.000	0.000	0.000
360	A	466	ASN	0	-0.009	-0.033	62.435	0.048	0.048	0.000	0.000	0.000	0.000
361	A	467	ALA	0	0.029	0.007	64.891	0.034	0.034	0.000	0.000	0.000	0.000
362	A	468	ASN	0	-0.012	-0.010	66.083	0.023	0.023	0.000	0.000	0.000	0.000
363	A	469	ILE	0	0.054	0.028	60.351	0.003	0.003	0.000	0.000	0.000	0.000
364	A	470	HIS	0	-0.003	0.010	62.657	0.000	0.000	0.000	0.000	0.000	0.000
365	A	471	ASN	0	-0.019	-0.026	63.823	0.053	0.053	0.000	0.000	0.000	0.000
366	A	472	ALA	0	-0.038	-0.007	63.817	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	473	TRP	0	0.047	0.025	55.251	0.021	0.021	0.000	0.000	0.000	0.000
368	A	474	TYR	0	0.025	0.021	61.203	0.042	0.042	0.000	0.000	0.000	0.000
369	A	475	PRO	0	-0.001	-0.016	62.103	0.050	0.050	0.000	0.000	0.000	0.000
370	A	476	THR	0	-0.005	-0.003	57.814	0.007	0.007	0.000	0.000	0.000	0.000
371	A	477	ALA	0	0.052	0.035	57.615	0.098	0.098	0.000	0.000	0.000	0.000
372	A	478	LYS	1	0.958	0.966	57.974	-4.934	-4.934	0.000	0.000	0.000	0.000
373	A	479	LYS	1	0.882	0.957	59.044	-5.278	-5.278	0.000	0.000	0.000	0.000
374	A	480	ILE	0	0.082	0.044	53.178	0.044	0.044	0.000	0.000	0.000	0.000
375	A	481	TRP	0	0.045	0.014	54.034	0.106	0.106	0.000	0.000	0.000	0.000
376	A	482	ARG	1	0.948	0.951	55.676	-5.094	-5.094	0.000	0.000	0.000	0.000
377	A	483	LYS	1	0.876	0.932	56.481	-5.380	-5.380	0.000	0.000	0.000	0.000
378	A	484	THR	0	0.029	0.025	50.357	0.002	0.002	0.000	0.000	0.000	0.000
379	A	485	ILE	0	0.000	0.006	50.908	0.102	0.102	0.000	0.000	0.000	0.000
380	A	486	LEU	0	-0.013	-0.015	51.382	0.101	0.101	0.000	0.000	0.000	0.000
381	A	487	PRO	0	-0.048	-0.030	52.496	0.032	0.032	0.000	0.000	0.000	0.000
382	A	488	ILE	0	0.025	0.024	46.510	0.077	0.077	0.000	0.000	0.000	0.000
383	A	489	LEU	0	-0.074	-0.014	48.298	0.098	0.098	0.000	0.000	0.000	0.000
384	A	490	GLU	-1	-1.053	-1.011	49.825	5.830	5.830	0.000	0.000	0.000	0.000
385	A	491	ALA	0	0.024	0.003	47.888	0.012	0.012	0.000	0.000	0.000	0.000
386	A	492	ASP	-1	-0.944	-0.952	46.157	7.064	7.064	0.000	0.000	0.000	0.000
387	A	493	SER	0	-0.028	-0.028	42.232	0.224	0.224	0.000	0.000	0.000	0.000
388	A	494	ALA	0	0.034	0.006	39.017	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	495	ASP	-1	-0.863	-0.936	36.728	8.831	8.831	0.000	0.000	0.000	0.000
390	A	496	LEU	0	0.078	0.029	35.725	-0.198	-0.198	0.000	0.000	0.000	0.000
391	A	497	LYS	1	0.907	0.987	35.360	-8.941	-8.941	0.000	0.000	0.000	0.000
392	A	498	LEU	0	0.054	0.022	37.614	-0.149	-0.149	0.000	0.000	0.000	0.000
393	A	499	ALA	0	0.052	0.023	40.996	-0.210	-0.210	0.000	0.000	0.000	0.000
394	A	500	THR	0	-0.048	-0.052	39.109	-0.189	-0.189	0.000	0.000	0.000	0.000
395	A	501	GLN	0	-0.040	-0.022	40.555	-0.063	-0.063	0.000	0.000	0.000	0.000
396	A	502	VAL	0	0.030	0.033	43.121	-0.164	-0.164	0.000	0.000	0.000	0.000
397	A	503	THR	0	-0.026	-0.028	44.783	-0.210	-0.210	0.000	0.000	0.000	0.000
398	A	504	SER	0	-0.079	-0.068	44.033	-0.105	-0.105	0.000	0.000	0.000	0.000
399	A	505	LEU	0	0.029	0.034	46.149	-0.122	-0.122	0.000	0.000	0.000	0.000
400	A	506	ALA	0	0.004	-0.007	48.866	-0.157	-0.157	0.000	0.000	0.000	0.000
401	A	507	TRP	0	-0.012	0.002	46.227	-0.053	-0.053	0.000	0.000	0.000	0.000
402	A	508	ALA	0	0.012	0.012	50.120	-0.123	-0.123	0.000	0.000	0.000	0.000
403	A	509	VAL	0	-0.008	-0.010	51.905	-0.137	-0.137	0.000	0.000	0.000	0.000
404	A	510	ALA	0	-0.001	-0.023	54.216	-0.123	-0.123	0.000	0.000	0.000	0.000
405	A	511	ARG	1	0.885	0.950	52.308	-6.092	-6.092	0.000	0.000	0.000	0.000
406	A	512	VAL	0	-0.043	-0.008	56.227	-0.084	-0.084	0.000	0.000	0.000	0.000
407	A	513	LEU	0	-0.090	-0.053	58.619	-0.114	-0.114	0.000	0.000	0.000	0.000
408	A	514	HIS	0	0.072	0.041	58.179	-0.082	-0.082	0.000	0.000	0.000	0.000
409	A	515	GLY	0	0.050	0.030	60.493	0.045	0.045	0.000	0.000	0.000	0.000
410	A	516	GLU	-1	-0.934	-0.963	63.107	4.770	4.770	0.000	0.000	0.000	0.000
411	A	517	THR	0	-0.108	-0.061	57.374	0.032	0.032	0.000	0.000	0.000	0.000
412	A	518	PRO	0	-0.080	-0.040	59.633	-0.049	-0.049	0.000	0.000	0.000	0.000
413	A	519	THR	0	0.034	0.014	59.756	0.080	0.080	0.000	0.000	0.000	0.000
414	A	520	ASP	-1	-0.929	-0.971	60.593	5.372	5.372	0.000	0.000	0.000	0.000
415	A	521	GLY	0	0.094	0.042	57.790	0.092	0.092	0.000	0.000	0.000	0.000
416	A	522	ASN	0	-0.130	-0.059	56.650	0.040	0.040	0.000	0.000	0.000	0.000
417	A	523	PRO	0	0.075	0.033	54.210	0.110	0.110	0.000	0.000	0.000	0.000
418	A	524	HIS	0	0.009	-0.014	52.919	0.162	0.162	0.000	0.000	0.000	0.000
419	A	525	ARG	1	0.834	0.894	52.665	-5.445	-5.445	0.000	0.000	0.000	0.000
420	A	526	LYS	1	0.973	0.992	50.052	-6.056	-6.056	0.000	0.000	0.000	0.000
421	A	527	PHE	0	0.070	0.037	47.922	0.158	0.158	0.000	0.000	0.000	0.000
422	A	528	ILE	0	0.010	0.013	47.684	0.159	0.159	0.000	0.000	0.000	0.000
423	A	529	SER	0	-0.042	-0.020	47.521	0.172	0.172	0.000	0.000	0.000	0.000
424	A	530	LEU	0	0.031	0.013	42.308	0.169	0.169	0.000	0.000	0.000	0.000
425	A	531	TYR	0	-0.041	-0.049	43.231	0.231	0.231	0.000	0.000	0.000	0.000
426	A	532	HIS	0	-0.020	-0.017	42.901	0.290	0.290	0.000	0.000	0.000	0.000
427	A	533	SER	0	-0.010	0.010	41.728	0.206	0.206	0.000	0.000	0.000	0.000
428	A	534	SER	0	0.014	0.003	38.908	0.261	0.261	0.000	0.000	0.000	0.000
429	A	535	LYS	1	0.754	0.895	37.575	-7.479	-7.479	0.000	0.000	0.000	0.000
430	A	536	GLN	0	-0.058	-0.028	37.281	0.070	0.070	0.000	0.000	0.000	0.000
431	A	537	GLN	0	-0.014	0.007	32.350	0.102	0.102	0.000	0.000	0.000	0.000
432	A	551	PRO	0	0.046	0.008	37.730	-0.046	-0.046	0.000	0.000	0.000	0.000
433	A	552	PHE	0	0.024	-0.007	39.230	-0.028	-0.028	0.000	0.000	0.000	0.000
434	A	553	GLN	0	0.009	0.010	36.969	-0.304	-0.304	0.000	0.000	0.000	0.000
435	A	554	GLY	0	0.017	0.012	38.618	0.132	0.132	0.000	0.000	0.000	0.000
436	A	555	LEU	0	0.052	0.018	39.187	-0.194	-0.194	0.000	0.000	0.000	0.000
437	A	556	GLY	0	0.050	0.015	40.826	-0.189	-0.189	0.000	0.000	0.000	0.000
438	A	557	VAL	0	0.003	-0.014	42.478	-0.174	-0.174	0.000	0.000	0.000	0.000
439	A	558	LYS	1	0.922	0.986	41.452	-7.722	-7.722	0.000	0.000	0.000	0.000
440	A	559	CYS	0	-0.040	0.000	44.560	-0.156	-0.156	0.000	0.000	0.000	0.000
441	A	560	ILE	0	-0.024	-0.015	46.316	-0.161	-0.161	0.000	0.000	0.000	0.000
442	A	561	GLY	0	0.051	0.027	48.610	-0.151	-0.151	0.000	0.000	0.000	0.000
443	A	562	VAL	0	-0.034	-0.004	49.612	-0.157	-0.157	0.000	0.000	0.000	0.000
444	A	563	VAL	0	-0.015	-0.014	51.511	-0.153	-0.153	0.000	0.000	0.000	0.000
445	A	564	GLY	0	0.001	0.002	53.134	-0.125	-0.125	0.000	0.000	0.000	0.000
446	A	565	SER	0	0.028	-0.011	53.926	-0.118	-0.118	0.000	0.000	0.000	0.000
447	A	566	LEU	0	-0.034	-0.006	55.201	-0.098	-0.098	0.000	0.000	0.000	0.000
448	A	567	ALA	0	-0.047	-0.023	58.078	-0.097	-0.097	0.000	0.000	0.000	0.000
449	A	568	HIS	0	-0.010	0.005	58.212	-0.101	-0.101	0.000	0.000	0.000	0.000
450	A	569	ASP	-1	-0.891	-0.923	62.189	4.702	4.702	0.000	0.000	0.000	0.000
451	A	570	PRO	0	0.008	0.011	65.609	0.034	0.034	0.000	0.000	0.000	0.000
452	A	571	ALA	0	-0.012	-0.020	62.513	-0.025	-0.025	0.000	0.000	0.000	0.000
453	A	572	PRO	0	-0.017	-0.015	63.602	-0.052	-0.052	0.000	0.000	0.000	0.000
454	A	573	ILE	0	0.060	0.023	64.364	0.096	0.096	0.000	0.000	0.000	0.000
455	A	574	GLU	-1	-0.825	-0.915	63.727	5.019	5.019	0.000	0.000	0.000	0.000
456	A	575	VAL	0	-0.014	0.008	59.323	0.094	0.094	0.000	0.000	0.000	0.000
457	A	576	ASN	0	0.035	0.022	59.708	0.092	0.092	0.000	0.000	0.000	0.000
458	A	577	ARG	1	0.793	0.885	60.344	-4.897	-4.897	0.000	0.000	0.000	0.000
459	A	578	GLU	-1	-0.800	-0.874	57.290	5.622	5.622	0.000	0.000	0.000	0.000
460	A	579	VAL	0	-0.010	0.001	55.052	0.139	0.139	0.000	0.000	0.000	0.000
461	A	580	GLY	0	0.046	0.026	55.577	0.105	0.105	0.000	0.000	0.000	0.000
462	A	581	VAL	0	-0.010	-0.018	56.331	0.069	0.069	0.000	0.000	0.000	0.000
463	A	582	PHE	0	-0.018	0.012	48.115	0.107	0.107	0.000	0.000	0.000	0.000
464	A	583	LEU	0	0.022	0.008	51.726	0.138	0.138	0.000	0.000	0.000	0.000
465	A	584	VAL	0	0.018	0.007	52.602	0.094	0.094	0.000	0.000	0.000	0.000
466	A	585	THR	0	-0.055	-0.055	50.847	0.028	0.028	0.000	0.000	0.000	0.000
467	A	586	LEU	0	-0.009	0.009	46.955	0.128	0.128	0.000	0.000	0.000	0.000
468	A	587	LEU	0	-0.013	0.000	48.850	0.119	0.119	0.000	0.000	0.000	0.000
469	A	588	ARG	1	0.894	0.942	50.911	-5.700	-5.700	0.000	0.000	0.000	0.000
470	A	589	GLN	0	-0.070	-0.025	48.000	-0.106	-0.106	0.000	0.000	0.000	0.000
471	A	590	SER	0	0.066	0.020	46.384	0.063	0.063	0.000	0.000	0.000	0.000
472	A	591	ASN	0	-0.045	-0.020	42.630	0.098	0.098	0.000	0.000	0.000	0.000
473	A	592	ASN	0	-0.007	-0.004	37.798	0.209	0.209	0.000	0.000	0.000	0.000
474	A	593	VAL	0	-0.029	0.002	41.207	0.085	0.085	0.000	0.000	0.000	0.000
475	A	594	PRO	0	0.015	0.024	39.247	-0.031	-0.031	0.000	0.000	0.000	0.000
476	A	595	PRO	0	0.053	0.001	40.508	-0.174	-0.174	0.000	0.000	0.000	0.000
477	A	596	ALA	0	0.032	0.012	42.043	-0.166	-0.166	0.000	0.000	0.000	0.000
478	A	597	GLU	-1	-0.750	-0.869	41.845	7.477	7.477	0.000	0.000	0.000	0.000
479	A	598	ILE	0	-0.044	-0.011	45.234	-0.177	-0.177	0.000	0.000	0.000	0.000
480	A	599	VAL	0	-0.016	-0.019	46.980	-0.160	-0.160	0.000	0.000	0.000	0.000
481	A	600	GLU	-1	-0.858	-0.908	47.723	6.297	6.297	0.000	0.000	0.000	0.000
482	A	601	ALA	0	0.026	0.008	49.318	-0.139	-0.139	0.000	0.000	0.000	0.000
483	A	602	LEU	0	-0.064	-0.040	51.157	-0.139	-0.139	0.000	0.000	0.000	0.000
484	A	603	ASN	0	0.020	-0.001	51.269	-0.209	-0.209	0.000	0.000	0.000	0.000
485	A	604	GLN	0	0.019	0.003	52.290	-0.190	-0.190	0.000	0.000	0.000	0.000
486	A	605	LEU	0	-0.060	-0.032	54.920	-0.127	-0.127	0.000	0.000	0.000	0.000
487	A	606	PHE	0	-0.093	-0.051	55.515	-0.095	-0.095	0.000	0.000	0.000	0.000
488	A	607	ASP	-1	-0.877	-0.927	56.980	5.519	5.519	0.000	0.000	0.000	0.000
489	A	608	ILE	0	-0.059	-0.010	57.332	-0.096	-0.096	0.000	0.000	0.000	0.000
490	A	609	TYR	0	-0.049	-0.060	59.505	-0.051	-0.051	0.000	0.000	0.000	0.000
491	A	610	GLY	0	0.015	-0.002	63.360	-0.038	-0.038	0.000	0.000	0.000	0.000
492	A	611	ASP	-1	-0.897	-0.951	64.718	4.588	4.588	0.000	0.000	0.000	0.000
493	A	612	GLU	-1	-0.989	-0.994	68.176	4.431	4.431	0.000	0.000	0.000	0.000
494	A	613	GLU	-1	-0.965	-0.982	70.891	4.230	4.230	0.000	0.000	0.000	0.000
495	A	614	LEU	0	-0.004	0.023	66.771	-0.024	-0.024	0.000	0.000	0.000	0.000
496	A	615	ALA	0	0.037	0.011	70.157	0.007	0.007	0.000	0.000	0.000	0.000
497	A	616	CYS	0	0.002	-0.007	64.528	-0.014	-0.014	0.000	0.000	0.000	0.000
498	A	617	ASP	-1	-0.751	-0.856	66.463	4.824	4.824	0.000	0.000	0.000	0.000
499	A	618	LYS	1	0.963	0.961	68.073	-4.317	-4.317	0.000	0.000	0.000	0.000
500	A	619	GLU	-1	-0.991	-1.002	69.222	4.551	4.551	0.000	0.000	0.000	0.000
501	A	620	VAL	0	-0.016	-0.001	62.714	0.031	0.031	0.000	0.000	0.000	0.000
502	A	621	PHE	0	0.002	0.019	61.928	0.053	0.053	0.000	0.000	0.000	0.000
503	A	622	TRP	0	-0.054	-0.044	64.905	0.047	0.047	0.000	0.000	0.000	0.000
504	A	623	LYS	1	0.896	0.969	67.774	-4.660	-4.660	0.000	0.000	0.000	0.000
505	A	624	ASP	-1	-0.835	-0.922	62.863	5.025	5.025	0.000	0.000	0.000	0.000
506	A	625	GLY	0	-0.035	-0.013	62.919	0.085	0.085	0.000	0.000	0.000	0.000
507	A	626	PHE	0	0.017	0.001	60.198	0.090	0.090	0.000	0.000	0.000	0.000
508	A	627	LEU	0	0.008	0.011	60.489	0.085	0.085	0.000	0.000	0.000	0.000
509	A	628	LYS	1	0.930	0.972	60.442	-5.233	-5.233	0.000	0.000	0.000	0.000
510	A	629	HIS	0	-0.013	-0.022	56.856	0.097	0.097	0.000	0.000	0.000	0.000
511	A	630	LEU	0	0.049	0.031	56.393	0.111	0.111	0.000	0.000	0.000	0.000
512	A	631	GLU	-1	-0.850	-0.910	57.381	5.165	5.165	0.000	0.000	0.000	0.000
513	A	632	GLU	-1	-0.937	-0.983	56.896	5.565	5.565	0.000	0.000	0.000	0.000
514	A	633	PHE	0	0.016	0.015	48.977	0.118	0.118	0.000	0.000	0.000	0.000
515	A	634	LEU	0	0.032	0.014	52.962	0.137	0.137	0.000	0.000	0.000	0.000
516	A	635	PRO	0	-0.057	-0.035	53.192	0.095	0.095	0.000	0.000	0.000	0.000
517	A	636	LYS	1	0.943	0.979	48.832	-6.376	-6.376	0.000	0.000	0.000	0.000
518	A	637	MET	0	0.061	0.055	48.551	0.200	0.200	0.000	0.000	0.000	0.000
519	A	638	ARG	1	0.951	0.977	49.222	-5.721	-5.721	0.000	0.000	0.000	0.000
520	A	639	THR	0	-0.066	-0.032	45.348	0.089	0.089	0.000	0.000	0.000	0.000
521	A	640	LEU	0	0.001	0.008	44.592	0.154	0.154	0.000	0.000	0.000	0.000
522	A	641	THR	0	-0.001	-0.010	44.385	0.138	0.138	0.000	0.000	0.000	0.000
523	A	642	LYS	1	0.850	0.912	45.411	-6.385	-6.385	0.000	0.000	0.000	0.000
524	A	643	GLY	0	0.007	0.015	41.843	0.086	0.086	0.000	0.000	0.000	0.000
525	A	644	ILE	0	-0.001	0.024	40.173	0.231	0.231	0.000	0.000	0.000	0.000
526	A	645	ASP	-1	-0.809	-0.909	37.768	8.140	8.140	0.000	0.000	0.000	0.000
527	A	646	LYS	1	0.972	0.971	39.782	-6.843	-6.843	0.000	0.000	0.000	0.000
528	A	647	ARG	1	0.879	0.943	35.609	-8.589	-8.589	0.000	0.000	0.000	0.000
529	A	648	THR	0	-0.006	0.001	34.260	0.033	0.033	0.000	0.000	0.000	0.000
530	A	649	GLN	0	-0.005	-0.008	36.935	-0.020	-0.020	0.000	0.000	0.000	0.000
531	A	650	PRO	0	0.038	0.024	39.593	-0.183	-0.183	0.000	0.000	0.000	0.000
532	A	651	GLU	-1	-0.824	-0.910	42.517	6.731	6.731	0.000	0.000	0.000	0.000
533	A	652	LEU	0	-0.015	-0.006	40.744	-0.151	-0.151	0.000	0.000	0.000	0.000
534	A	653	ARG	1	0.852	0.918	43.604	-7.178	-7.178	0.000	0.000	0.000	0.000
535	A	654	THR	0	0.005	-0.004	45.182	-0.147	-0.147	0.000	0.000	0.000	0.000
536	A	655	ARG	1	1.044	1.031	46.499	-6.832	-6.832	0.000	0.000	0.000	0.000
537	A	656	ALA	0	-0.023	-0.016	46.520	-0.113	-0.113	0.000	0.000	0.000	0.000
538	A	657	ASP	-1	-0.933	-0.974	48.554	6.235	6.235	0.000	0.000	0.000	0.000
539	A	658	GLU	-1	-0.923	-0.948	50.955	5.824	5.824	0.000	0.000	0.000	0.000
540	A	659	ALA	0	0.022	0.007	51.231	-0.137	-0.137	0.000	0.000	0.000	0.000
541	A	660	LEU	0	-0.056	-0.030	51.519	-0.104	-0.104	0.000	0.000	0.000	0.000
542	A	661	LEU	0	-0.042	-0.030	53.755	-0.138	-0.138	0.000	0.000	0.000	0.000
543	A	662	ASN	0	0.045	0.012	56.318	-0.232	-0.232	0.000	0.000	0.000	0.000
544	A	663	LEU	0	0.020	0.032	54.712	-0.094	-0.094	0.000	0.000	0.000	0.000
545	A	664	GLY	0	-0.033	-0.022	57.588	-0.092	-0.092	0.000	0.000	0.000	0.000
546	A	665	ARG	1	0.909	0.937	59.185	-5.463	-5.463	0.000	0.000	0.000	0.000
547	A	666	PHE	0	0.050	0.031	60.357	-0.100	-0.100	0.000	0.000	0.000	0.000
548	A	667	VAL	0	0.018	0.002	60.163	-0.085	-0.085	0.000	0.000	0.000	0.000
549	A	668	GLN	0	-0.056	-0.034	62.972	-0.142	-0.142	0.000	0.000	0.000	0.000
550	A	669	TYR	0	-0.001	-0.001	65.521	-0.112	-0.112	0.000	0.000	0.000	0.000
551	A	670	LYS	1	0.848	0.913	64.282	-4.987	-4.987	0.000	0.000	0.000	0.000
552	A	671	LYS	1	0.843	0.902	65.237	-5.019	-5.019	0.000	0.000	0.000	0.000
553	A	672	LYS	1	0.890	0.952	68.974	-4.606	-4.606	0.000	0.000	0.000	0.000
554	A	673	HIS	1	0.864	0.939	70.084	-4.577	-4.577	0.000	0.000	0.000	0.000
555	A	674	ALA	0	0.034	0.034	70.611	0.010	0.010	0.000	0.000	0.000	0.000
556	A	675	PRO	0	-0.042	-0.004	71.379	-0.095	-0.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ASP)