FMO DATABASE

FMODB ID: QY1GY

Calculation Name: 3MQ9-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MQ9

Chain ID: D

ChEMBL ID:

UniProt ID: Q10589

Base Structure: X-ray

Registration Date: 2023-06-21

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	454
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7314266.494592
FMO2-HF: Nuclear repulsion	7140665.162683
FMO2-HF: Total energy	-173601.331909
FMO2-MP2: Total energy	-174113.715326

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(D:4:GLU)

Summations of interaction energy for fragment #1(D:4: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.
63.53	69.54	1.782	-3.008	-4.785	0.018

Interaction energy analysis for fragmet #1(D:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.995 / q_NPA : -1.006

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	D	6	LYS	1	0.879	0.929	2.265	-69.360	-65.400	1.396	-2.107	-3.250	0.015
4	D	7	LEU	0	0.024	0.021	4.817	2.932	3.056	-0.001	-0.010	-0.113	0.000
5	D	8	VAL	0	-0.006	0.016	7.208	-2.490	-2.490	0.000	0.000	0.000	0.000
6	D	9	ILE	0	0.013	-0.005	9.519	-0.607	-0.607	0.000	0.000	0.000	0.000
7	D	10	TRP	0	-0.031	-0.020	12.908	-0.997	-0.997	0.000	0.000	0.000	0.000
8	D	11	ILE	0	0.024	-0.002	15.806	-0.384	-0.384	0.000	0.000	0.000	0.000
9	D	12	ASN	0	-0.012	-0.019	19.322	0.199	0.199	0.000	0.000	0.000	0.000
10	D	13	GLY	0	0.060	0.029	22.632	0.017	0.017	0.000	0.000	0.000	0.000
11	D	14	ASP	-1	-0.950	-0.960	24.415	10.401	10.401	0.000	0.000	0.000	0.000
12	D	15	LYS	1	0.949	0.976	23.452	-10.934	-10.934	0.000	0.000	0.000	0.000
13	D	16	GLY	0	0.038	0.033	25.038	-0.037	-0.037	0.000	0.000	0.000	0.000
14	D	17	TYR	0	-0.005	-0.017	20.233	0.446	0.446	0.000	0.000	0.000	0.000
15	D	18	ASN	0	0.018	0.001	20.464	1.209	1.209	0.000	0.000	0.000	0.000
16	D	19	GLY	0	0.039	0.017	22.501	0.137	0.137	0.000	0.000	0.000	0.000
17	D	20	LEU	0	0.000	0.006	17.033	0.304	0.304	0.000	0.000	0.000	0.000
18	D	21	ALA	0	-0.031	-0.018	17.691	0.683	0.683	0.000	0.000	0.000	0.000
19	D	22	GLU	-1	-0.966	-0.982	18.433	13.328	13.328	0.000	0.000	0.000	0.000
20	D	23	VAL	0	-0.025	-0.002	18.249	0.158	0.158	0.000	0.000	0.000	0.000
21	D	24	GLY	0	0.001	-0.010	15.489	0.411	0.411	0.000	0.000	0.000	0.000
22	D	25	LYS	1	0.992	0.997	15.167	-13.996	-13.996	0.000	0.000	0.000	0.000
23	D	26	LYS	1	0.888	0.935	17.657	-12.994	-12.994	0.000	0.000	0.000	0.000
24	D	27	PHE	0	0.038	0.028	11.148	-0.121	-0.121	0.000	0.000	0.000	0.000
25	D	28	GLU	-1	-0.933	-0.966	13.105	20.792	20.792	0.000	0.000	0.000	0.000
26	D	29	LYS	1	0.850	0.930	14.547	-13.017	-13.017	0.000	0.000	0.000	0.000
27	D	30	ASP	-1	-0.915	-0.964	17.247	14.356	14.356	0.000	0.000	0.000	0.000
28	D	31	THR	0	-0.019	0.002	12.290	0.477	0.477	0.000	0.000	0.000	0.000
29	D	32	GLY	0	0.012	0.009	12.816	-0.010	-0.010	0.000	0.000	0.000	0.000
30	D	33	ILE	0	-0.075	-0.023	7.031	2.522	2.522	0.000	0.000	0.000	0.000
31	D	34	LYS	1	0.947	0.968	9.358	-29.090	-29.090	0.000	0.000	0.000	0.000
32	D	35	VAL	0	0.023	0.021	9.016	2.152	2.152	0.000	0.000	0.000	0.000
33	D	36	THR	0	-0.090	-0.035	11.021	-0.885	-0.885	0.000	0.000	0.000	0.000
34	D	37	VAL	0	0.016	0.011	12.478	0.545	0.545	0.000	0.000	0.000	0.000
35	D	38	GLU	-1	-0.942	-0.974	13.109	20.280	20.280	0.000	0.000	0.000	0.000
36	D	39	HIS	0	0.009	-0.007	16.699	-0.401	-0.401	0.000	0.000	0.000	0.000
37	D	40	PRO	0	-0.019	-0.001	16.845	-0.644	-0.644	0.000	0.000	0.000	0.000
38	D	41	ASP	-1	-0.843	-0.932	19.884	11.287	11.287	0.000	0.000	0.000	0.000
39	D	42	LYS	1	0.866	0.928	22.202	-10.243	-10.243	0.000	0.000	0.000	0.000
40	D	43	LEU	0	0.037	0.027	18.256	0.245	0.245	0.000	0.000	0.000	0.000
41	D	44	GLU	-1	-0.821	-0.924	19.545	12.218	12.218	0.000	0.000	0.000	0.000
42	D	45	GLU	-1	-0.977	-0.993	21.516	10.981	10.981	0.000	0.000	0.000	0.000
43	D	46	LYS	1	0.932	0.966	18.167	-14.055	-14.055	0.000	0.000	0.000	0.000
44	D	47	PHE	0	0.021	0.018	13.325	0.427	0.427	0.000	0.000	0.000	0.000
45	D	48	PRO	0	-0.009	-0.015	16.259	0.632	0.632	0.000	0.000	0.000	0.000
46	D	49	GLN	0	-0.057	-0.027	18.070	-0.107	-0.107	0.000	0.000	0.000	0.000
47	D	50	VAL	0	-0.025	0.002	13.408	0.288	0.288	0.000	0.000	0.000	0.000
48	D	51	ALA	0	0.041	0.031	12.310	1.137	1.137	0.000	0.000	0.000	0.000
49	D	52	ALA	0	-0.055	-0.021	12.824	0.738	0.738	0.000	0.000	0.000	0.000
50	D	53	THR	0	-0.076	-0.042	13.110	-0.913	-0.913	0.000	0.000	0.000	0.000
51	D	54	GLY	0	-0.043	-0.010	9.611	1.068	1.068	0.000	0.000	0.000	0.000
52	D	55	ASP	-1	-0.905	-0.930	7.993	28.790	28.790	0.000	0.000	0.000	0.000
53	D	56	GLY	0	-0.031	-0.038	9.936	-1.403	-1.403	0.000	0.000	0.000	0.000
54	D	57	PRO	0	-0.048	-0.004	8.877	1.926	1.926	0.000	0.000	0.000	0.000
55	D	58	ASP	-1	-0.778	-0.901	6.049	33.102	33.102	0.000	0.000	0.000	0.000
56	D	59	ILE	0	-0.023	-0.014	9.151	-1.434	-1.434	0.000	0.000	0.000	0.000
57	D	60	ILE	0	-0.013	-0.003	12.811	0.105	0.105	0.000	0.000	0.000	0.000
58	D	61	PHE	0	0.031	-0.009	15.913	-0.576	-0.576	0.000	0.000	0.000	0.000
59	D	62	TRP	0	-0.034	-0.036	19.327	-0.054	-0.054	0.000	0.000	0.000	0.000
60	D	63	ALA	0	0.015	0.023	22.442	-0.036	-0.036	0.000	0.000	0.000	0.000
61	D	64	HIS	0	0.035	0.002	24.657	0.297	0.297	0.000	0.000	0.000	0.000
62	D	65	ASP	-1	-0.858	-0.934	25.703	10.012	10.012	0.000	0.000	0.000	0.000
63	D	66	ARG	1	0.934	0.962	23.410	-11.444	-11.444	0.000	0.000	0.000	0.000
64	D	67	PHE	0	-0.026	-0.010	19.402	0.311	0.311	0.000	0.000	0.000	0.000
65	D	68	GLY	0	0.014	0.016	22.873	0.214	0.214	0.000	0.000	0.000	0.000
66	D	69	GLY	0	-0.031	-0.016	24.966	0.018	0.018	0.000	0.000	0.000	0.000
67	D	70	TYR	0	-0.031	-0.040	19.213	0.086	0.086	0.000	0.000	0.000	0.000
68	D	71	ALA	0	0.064	0.031	20.667	0.302	0.302	0.000	0.000	0.000	0.000
69	D	72	GLN	0	-0.064	-0.010	21.724	0.168	0.168	0.000	0.000	0.000	0.000
70	D	73	SER	0	-0.064	-0.036	20.873	-0.276	-0.276	0.000	0.000	0.000	0.000
71	D	74	GLY	0	-0.050	-0.028	19.753	0.344	0.344	0.000	0.000	0.000	0.000
72	D	75	LEU	0	-0.009	-0.008	16.296	0.600	0.600	0.000	0.000	0.000	0.000
73	D	76	LEU	0	-0.047	-0.011	15.077	0.897	0.897	0.000	0.000	0.000	0.000
74	D	77	ALA	0	-0.015	-0.014	13.634	-0.415	-0.415	0.000	0.000	0.000	0.000
75	D	78	GLU	-1	-0.956	-0.978	15.771	11.726	11.726	0.000	0.000	0.000	0.000
76	D	79	ILE	0	-0.043	-0.003	17.182	0.458	0.458	0.000	0.000	0.000	0.000
77	D	80	THR	0	-0.003	-0.017	18.194	-0.486	-0.486	0.000	0.000	0.000	0.000
78	D	81	PRO	0	-0.016	0.009	20.149	0.232	0.232	0.000	0.000	0.000	0.000
79	D	82	ASP	-1	-0.851	-0.936	21.902	10.983	10.983	0.000	0.000	0.000	0.000
80	D	83	LYS	1	0.910	0.926	24.754	-8.731	-8.731	0.000	0.000	0.000	0.000
81	D	84	ALA	0	0.015	0.017	27.001	-0.308	-0.308	0.000	0.000	0.000	0.000
82	D	85	PHE	0	0.005	0.019	22.590	-0.200	-0.200	0.000	0.000	0.000	0.000
83	D	86	GLN	0	-0.038	-0.021	25.980	-0.459	-0.459	0.000	0.000	0.000	0.000
84	D	87	ASP	-1	-0.880	-0.936	27.590	8.769	8.769	0.000	0.000	0.000	0.000
85	D	88	LYS	1	0.905	0.948	25.393	-11.079	-11.079	0.000	0.000	0.000	0.000
86	D	89	LEU	0	0.019	0.020	25.450	-0.026	-0.026	0.000	0.000	0.000	0.000
87	D	90	TYR	0	0.012	0.005	29.695	-0.344	-0.344	0.000	0.000	0.000	0.000
88	D	91	PRO	0	-0.016	-0.012	31.691	0.159	0.159	0.000	0.000	0.000	0.000
89	D	92	PHE	0	0.054	0.014	32.046	0.191	0.191	0.000	0.000	0.000	0.000
90	D	93	THR	0	-0.020	-0.004	28.756	0.226	0.226	0.000	0.000	0.000	0.000
91	D	94	TRP	0	0.033	-0.010	23.663	0.493	0.493	0.000	0.000	0.000	0.000
92	D	95	ASP	-1	-0.863	-0.938	28.357	8.863	8.863	0.000	0.000	0.000	0.000
93	D	96	ALA	0	-0.009	0.005	28.825	-0.062	-0.062	0.000	0.000	0.000	0.000
94	D	97	VAL	0	-0.057	-0.010	23.820	0.238	0.238	0.000	0.000	0.000	0.000
95	D	98	ARG	1	0.897	0.956	24.875	-9.193	-9.193	0.000	0.000	0.000	0.000
96	D	99	TYR	0	0.025	0.011	24.963	-0.272	-0.272	0.000	0.000	0.000	0.000
97	D	100	ASN	0	-0.033	-0.034	26.301	-0.088	-0.088	0.000	0.000	0.000	0.000
98	D	101	GLY	0	-0.027	-0.015	28.116	0.117	0.117	0.000	0.000	0.000	0.000
99	D	102	LYS	1	0.953	0.989	23.570	-10.974	-10.974	0.000	0.000	0.000	0.000
100	D	103	LEU	0	0.020	0.021	23.342	-0.164	-0.164	0.000	0.000	0.000	0.000
101	D	104	ILE	0	-0.020	-0.020	20.468	0.435	0.435	0.000	0.000	0.000	0.000
102	D	105	ALA	0	-0.011	-0.016	19.246	0.666	0.666	0.000	0.000	0.000	0.000
103	D	106	TYR	0	0.006	-0.019	17.206	-0.335	-0.335	0.000	0.000	0.000	0.000
104	D	107	PRO	0	0.005	0.015	21.663	0.177	0.177	0.000	0.000	0.000	0.000
105	D	108	ILE	0	-0.016	-0.003	21.103	0.189	0.189	0.000	0.000	0.000	0.000
106	D	109	ALA	0	-0.008	0.004	25.084	-0.230	-0.230	0.000	0.000	0.000	0.000
107	D	110	VAL	0	-0.030	-0.024	28.240	0.096	0.096	0.000	0.000	0.000	0.000
108	D	111	GLU	-1	-0.932	-0.953	31.368	8.985	8.985	0.000	0.000	0.000	0.000
109	D	112	ALA	0	0.037	-0.002	33.728	-0.025	-0.025	0.000	0.000	0.000	0.000
110	D	113	LEU	0	-0.044	0.023	37.173	-0.077	-0.077	0.000	0.000	0.000	0.000
111	D	114	SER	0	0.034	0.008	40.341	-0.012	-0.012	0.000	0.000	0.000	0.000
112	D	115	LEU	0	-0.002	0.001	42.897	-0.018	-0.018	0.000	0.000	0.000	0.000
113	D	116	ILE	0	-0.031	0.000	42.944	-0.027	-0.027	0.000	0.000	0.000	0.000
114	D	117	TYR	0	-0.030	-0.031	47.173	-0.058	-0.058	0.000	0.000	0.000	0.000
115	D	118	ASN	0	0.076	0.046	50.478	0.032	0.032	0.000	0.000	0.000	0.000
116	D	119	LYS	1	0.950	0.961	49.873	-6.150	-6.150	0.000	0.000	0.000	0.000
117	D	120	ASP	-1	-0.878	-0.939	54.685	5.429	5.429	0.000	0.000	0.000	0.000
118	D	121	LEU	0	-0.125	-0.061	56.604	-0.117	-0.117	0.000	0.000	0.000	0.000
119	D	122	LEU	0	-0.026	-0.021	55.330	-0.086	-0.086	0.000	0.000	0.000	0.000
120	D	123	PRO	0	0.030	0.037	55.477	0.113	0.113	0.000	0.000	0.000	0.000
121	D	124	ASN	0	-0.072	-0.050	55.517	0.037	0.037	0.000	0.000	0.000	0.000
122	D	125	PRO	0	0.011	0.024	51.754	-0.072	-0.072	0.000	0.000	0.000	0.000
123	D	126	PRO	0	0.044	0.030	53.878	-0.025	-0.025	0.000	0.000	0.000	0.000
124	D	127	LYS	1	0.961	0.968	53.065	-5.416	-5.416	0.000	0.000	0.000	0.000
125	D	128	THR	0	-0.057	-0.008	53.538	0.038	0.038	0.000	0.000	0.000	0.000
126	D	129	TRP	0	0.069	-0.008	48.638	-0.064	-0.064	0.000	0.000	0.000	0.000
127	D	130	GLU	-1	-0.810	-0.897	54.720	5.417	5.417	0.000	0.000	0.000	0.000
128	D	131	GLU	-1	-0.930	-0.969	57.802	5.168	5.168	0.000	0.000	0.000	0.000
129	D	132	ILE	0	0.016	0.006	53.773	-0.050	-0.050	0.000	0.000	0.000	0.000
130	D	133	PRO	0	0.010	0.006	58.291	-0.052	-0.052	0.000	0.000	0.000	0.000
131	D	134	ALA	0	-0.062	-0.036	61.096	-0.058	-0.058	0.000	0.000	0.000	0.000
132	D	135	LEU	0	0.082	0.043	58.044	-0.054	-0.054	0.000	0.000	0.000	0.000
133	D	136	ASP	-1	-0.725	-0.855	59.659	5.152	5.152	0.000	0.000	0.000	0.000
134	D	137	LYS	1	0.893	0.951	61.184	-4.718	-4.718	0.000	0.000	0.000	0.000
135	D	138	GLU	-1	-0.934	-0.964	63.816	4.742	4.742	0.000	0.000	0.000	0.000
136	D	139	LEU	0	-0.032	-0.013	58.794	-0.041	-0.041	0.000	0.000	0.000	0.000
137	D	140	LYS	1	0.856	0.923	59.863	-5.124	-5.124	0.000	0.000	0.000	0.000
138	D	141	ALA	0	-0.039	-0.004	64.189	-0.048	-0.048	0.000	0.000	0.000	0.000
139	D	142	LYS	1	0.887	0.948	63.686	-4.886	-4.886	0.000	0.000	0.000	0.000
140	D	143	GLY	0	-0.021	-0.008	64.274	0.048	0.048	0.000	0.000	0.000	0.000
141	D	144	LYS	1	0.873	0.949	58.698	-5.177	-5.177	0.000	0.000	0.000	0.000
142	D	145	SER	0	0.020	-0.007	56.609	-0.076	-0.076	0.000	0.000	0.000	0.000
143	D	146	ALA	0	0.012	0.011	57.111	0.047	0.047	0.000	0.000	0.000	0.000
144	D	147	LEU	0	-0.037	-0.015	50.034	0.071	0.071	0.000	0.000	0.000	0.000
145	D	148	MET	0	-0.059	-0.024	51.448	-0.090	-0.090	0.000	0.000	0.000	0.000
146	D	149	PHE	0	0.050	0.003	46.270	0.085	0.085	0.000	0.000	0.000	0.000
147	D	150	ASN	0	0.019	0.005	42.653	-0.199	-0.199	0.000	0.000	0.000	0.000
148	D	151	LEU	0	0.011	0.006	45.921	0.063	0.063	0.000	0.000	0.000	0.000
149	D	152	GLN	0	0.001	0.001	45.431	-0.042	-0.042	0.000	0.000	0.000	0.000
150	D	153	GLU	-1	-0.911	-0.952	39.876	7.473	7.473	0.000	0.000	0.000	0.000
151	D	154	PRO	0	0.018	-0.016	41.353	-0.071	-0.071	0.000	0.000	0.000	0.000
152	D	155	TYR	0	-0.016	0.007	35.902	-0.107	-0.107	0.000	0.000	0.000	0.000
153	D	156	PHE	0	0.037	0.008	40.291	0.040	0.040	0.000	0.000	0.000	0.000
154	D	157	THR	0	0.007	0.014	43.171	-0.082	-0.082	0.000	0.000	0.000	0.000
155	D	158	TRP	0	-0.060	-0.033	40.910	-0.216	-0.216	0.000	0.000	0.000	0.000
156	D	159	PRO	0	0.026	0.002	42.294	-0.099	-0.099	0.000	0.000	0.000	0.000
157	D	160	LEU	0	0.000	0.018	44.724	-0.072	-0.072	0.000	0.000	0.000	0.000
158	D	161	ILE	0	-0.060	-0.020	46.893	-0.102	-0.102	0.000	0.000	0.000	0.000
159	D	162	ALA	0	0.023	0.005	44.424	-0.101	-0.101	0.000	0.000	0.000	0.000
160	D	163	ALA	0	0.042	0.035	46.401	0.006	0.006	0.000	0.000	0.000	0.000
161	D	164	ASP	-1	-0.925	-0.956	47.948	5.715	5.715	0.000	0.000	0.000	0.000
162	D	165	GLY	0	-0.002	-0.004	47.868	-0.075	-0.075	0.000	0.000	0.000	0.000
163	D	166	GLY	0	-0.076	-0.019	46.811	-0.002	-0.002	0.000	0.000	0.000	0.000
164	D	167	TYR	0	-0.054	-0.030	41.612	0.025	0.025	0.000	0.000	0.000	0.000
165	D	168	ALA	0	0.003	0.007	38.685	-0.090	-0.090	0.000	0.000	0.000	0.000
166	D	169	PHE	0	-0.016	-0.024	37.027	-0.093	-0.093	0.000	0.000	0.000	0.000
167	D	170	LYS	1	0.982	1.007	38.661	-6.728	-6.728	0.000	0.000	0.000	0.000
168	D	171	TYR	0	-0.007	-0.010	32.109	0.209	0.209	0.000	0.000	0.000	0.000
169	D	172	GLU	-1	-0.963	-0.989	36.464	7.702	7.702	0.000	0.000	0.000	0.000
170	D	173	ASN	0	-0.051	-0.039	34.723	-0.055	-0.055	0.000	0.000	0.000	0.000
171	D	174	GLY	0	0.034	0.022	31.143	0.139	0.139	0.000	0.000	0.000	0.000
172	D	175	LYS	1	0.831	0.942	29.534	-8.944	-8.944	0.000	0.000	0.000	0.000
173	D	176	TYR	0	0.090	0.038	31.888	-0.041	-0.041	0.000	0.000	0.000	0.000
174	D	177	ASP	-1	-0.824	-0.910	35.648	7.349	7.349	0.000	0.000	0.000	0.000
175	D	178	ILE	0	-0.058	-0.044	35.221	-0.084	-0.084	0.000	0.000	0.000	0.000
176	D	179	LYS	1	0.888	0.920	38.104	-6.996	-6.996	0.000	0.000	0.000	0.000
177	D	180	ASP	-1	-0.845	-0.894	41.448	6.558	6.558	0.000	0.000	0.000	0.000
178	D	181	VAL	0	-0.013	-0.020	41.768	0.179	0.179	0.000	0.000	0.000	0.000
179	D	182	GLY	0	-0.049	-0.003	43.596	-0.167	-0.167	0.000	0.000	0.000	0.000
180	D	183	VAL	0	0.031	-0.005	43.960	-0.030	-0.030	0.000	0.000	0.000	0.000
181	D	184	ASP	-1	-0.882	-0.964	46.651	5.768	5.768	0.000	0.000	0.000	0.000
182	D	185	ASN	0	0.006	0.011	48.545	-0.112	-0.112	0.000	0.000	0.000	0.000
183	D	186	ALA	0	-0.039	-0.037	51.054	-0.035	-0.035	0.000	0.000	0.000	0.000
184	D	187	GLY	0	0.032	0.023	50.619	-0.062	-0.062	0.000	0.000	0.000	0.000
185	D	188	ALA	0	0.056	0.028	48.299	-0.037	-0.037	0.000	0.000	0.000	0.000
186	D	189	LYS	1	0.905	0.966	50.188	-5.594	-5.594	0.000	0.000	0.000	0.000
187	D	190	ALA	0	-0.012	0.002	53.613	-0.070	-0.070	0.000	0.000	0.000	0.000
188	D	191	GLY	0	0.065	0.034	51.591	-0.063	-0.063	0.000	0.000	0.000	0.000
189	D	192	LEU	0	0.009	-0.004	50.301	-0.030	-0.030	0.000	0.000	0.000	0.000
190	D	193	THR	0	-0.036	-0.028	52.555	-0.075	-0.075	0.000	0.000	0.000	0.000
191	D	194	PHE	0	0.015	0.019	54.411	-0.083	-0.083	0.000	0.000	0.000	0.000
192	D	195	LEU	0	-0.005	-0.006	49.940	-0.035	-0.035	0.000	0.000	0.000	0.000
193	D	196	VAL	0	0.010	-0.002	53.998	-0.034	-0.034	0.000	0.000	0.000	0.000
194	D	197	ASP	-1	-0.890	-0.946	56.400	5.032	5.032	0.000	0.000	0.000	0.000
195	D	198	LEU	0	-0.046	-0.024	54.603	-0.094	-0.094	0.000	0.000	0.000	0.000
196	D	199	ILE	0	-0.003	0.010	53.603	-0.046	-0.046	0.000	0.000	0.000	0.000
197	D	200	LYS	1	0.936	0.968	57.952	-5.107	-5.107	0.000	0.000	0.000	0.000
198	D	201	ASN	0	-0.107	-0.053	61.258	-0.168	-0.168	0.000	0.000	0.000	0.000
199	D	202	LYS	1	0.925	0.958	61.171	-4.730	-4.730	0.000	0.000	0.000	0.000
200	D	203	HIS	0	-0.068	-0.046	58.748	-0.045	-0.045	0.000	0.000	0.000	0.000
201	D	204	MET	0	-0.032	-0.003	51.268	0.074	0.074	0.000	0.000	0.000	0.000
202	D	205	ASN	0	-0.030	-0.021	55.027	-0.178	-0.178	0.000	0.000	0.000	0.000
203	D	206	ALA	0	0.019	-0.009	53.925	0.097	0.097	0.000	0.000	0.000	0.000
204	D	207	ASP	-1	-0.906	-0.925	51.709	5.747	5.747	0.000	0.000	0.000	0.000
205	D	208	THR	0	0.001	0.010	49.866	-0.011	-0.011	0.000	0.000	0.000	0.000
206	D	209	ASP	-1	-0.813	-0.925	45.912	6.579	6.579	0.000	0.000	0.000	0.000
207	D	210	TYR	0	-0.041	-0.031	40.444	-0.026	-0.026	0.000	0.000	0.000	0.000
208	D	211	SER	0	0.018	0.007	44.620	-0.032	-0.032	0.000	0.000	0.000	0.000
209	D	212	ILE	0	-0.006	0.007	45.737	-0.061	-0.061	0.000	0.000	0.000	0.000
210	D	213	ALA	0	-0.016	-0.006	47.125	-0.078	-0.078	0.000	0.000	0.000	0.000
211	D	214	GLU	-1	-0.872	-0.930	42.474	7.129	7.129	0.000	0.000	0.000	0.000
212	D	215	ALA	0	-0.015	-0.006	46.746	-0.065	-0.065	0.000	0.000	0.000	0.000
213	D	216	ALA	0	-0.002	-0.009	49.412	-0.092	-0.092	0.000	0.000	0.000	0.000
214	D	217	PHE	0	-0.001	-0.005	48.349	-0.105	-0.105	0.000	0.000	0.000	0.000
215	D	218	ASN	0	0.028	0.010	45.139	-0.140	-0.140	0.000	0.000	0.000	0.000
216	D	219	LYS	1	0.948	0.973	49.507	-5.843	-5.843	0.000	0.000	0.000	0.000
217	D	220	GLY	0	-0.023	-0.001	52.858	-0.121	-0.121	0.000	0.000	0.000	0.000
218	D	221	GLU	-1	-0.971	-0.991	54.651	5.413	5.413	0.000	0.000	0.000	0.000
219	D	222	THR	0	-0.025	-0.009	52.306	-0.123	-0.123	0.000	0.000	0.000	0.000
220	D	223	ALA	0	-0.005	0.003	53.955	0.072	0.072	0.000	0.000	0.000	0.000
221	D	224	MET	0	-0.017	-0.013	51.172	0.086	0.086	0.000	0.000	0.000	0.000
222	D	225	THR	0	0.062	0.024	46.196	0.013	0.013	0.000	0.000	0.000	0.000
223	D	226	ILE	0	-0.002	-0.012	43.826	-0.021	-0.021	0.000	0.000	0.000	0.000
224	D	227	ASN	0	0.025	-0.019	40.683	0.214	0.214	0.000	0.000	0.000	0.000
225	D	228	GLY	0	0.050	0.021	37.847	-0.050	-0.050	0.000	0.000	0.000	0.000
226	D	229	PRO	0	0.031	0.000	34.983	-0.116	-0.116	0.000	0.000	0.000	0.000
227	D	230	TRP	0	-0.005	0.005	34.680	0.025	0.025	0.000	0.000	0.000	0.000
228	D	231	ALA	0	-0.027	0.001	36.134	-0.026	-0.026	0.000	0.000	0.000	0.000
229	D	232	TRP	0	0.035	0.024	37.480	-0.140	-0.140	0.000	0.000	0.000	0.000
230	D	233	SER	0	0.037	0.028	37.882	-0.108	-0.108	0.000	0.000	0.000	0.000
231	D	234	ASN	0	0.007	-0.006	40.002	-0.030	-0.030	0.000	0.000	0.000	0.000
232	D	235	ILE	0	-0.059	-0.029	42.343	-0.190	-0.190	0.000	0.000	0.000	0.000
233	D	236	ASP	-1	-0.865	-0.905	41.396	7.066	7.066	0.000	0.000	0.000	0.000
234	D	237	THR	0	-0.062	-0.044	42.900	-0.115	-0.115	0.000	0.000	0.000	0.000
235	D	238	SER	0	-0.069	-0.018	45.430	-0.098	-0.098	0.000	0.000	0.000	0.000
236	D	239	LYS	1	0.917	0.954	47.773	-6.457	-6.457	0.000	0.000	0.000	0.000
237	D	240	VAL	0	0.001	0.021	49.573	-0.135	-0.135	0.000	0.000	0.000	0.000
238	D	241	ASN	0	-0.020	-0.003	49.649	0.231	0.231	0.000	0.000	0.000	0.000
239	D	242	TYR	0	-0.066	-0.065	43.302	-0.084	-0.084	0.000	0.000	0.000	0.000
240	D	243	GLY	0	-0.046	-0.023	47.793	0.034	0.034	0.000	0.000	0.000	0.000
241	D	244	VAL	0	0.005	-0.007	42.474	-0.015	-0.015	0.000	0.000	0.000	0.000
242	D	245	THR	0	0.000	0.002	45.777	0.036	0.036	0.000	0.000	0.000	0.000
243	D	246	VAL	0	0.009	0.013	45.465	0.095	0.095	0.000	0.000	0.000	0.000
244	D	247	LEU	0	-0.042	-0.020	43.176	-0.134	-0.134	0.000	0.000	0.000	0.000
245	D	248	PRO	0	0.006	0.012	47.300	-0.025	-0.025	0.000	0.000	0.000	0.000
246	D	249	THR	0	-0.053	-0.043	49.685	0.061	0.061	0.000	0.000	0.000	0.000
247	D	250	PHE	0	0.032	0.008	51.550	-0.096	-0.096	0.000	0.000	0.000	0.000
248	D	251	LYS	1	0.927	0.955	52.791	-5.307	-5.307	0.000	0.000	0.000	0.000
249	D	252	GLY	0	-0.037	-0.006	54.489	0.022	0.022	0.000	0.000	0.000	0.000
250	D	253	GLN	0	-0.009	0.004	49.585	0.005	0.005	0.000	0.000	0.000	0.000
251	D	254	PRO	0	-0.030	-0.013	45.995	-0.046	-0.046	0.000	0.000	0.000	0.000
252	D	255	SER	0	0.039	0.012	46.017	-0.011	-0.011	0.000	0.000	0.000	0.000
253	D	256	LYS	1	0.853	0.925	42.770	-6.426	-6.426	0.000	0.000	0.000	0.000
254	D	257	PRO	0	0.006	0.009	40.295	0.022	0.022	0.000	0.000	0.000	0.000
255	D	258	PHE	0	0.001	-0.005	36.152	0.075	0.075	0.000	0.000	0.000	0.000
256	D	259	VAL	0	-0.017	-0.003	32.978	0.005	0.005	0.000	0.000	0.000	0.000
257	D	260	GLY	0	-0.015	-0.003	31.110	0.109	0.109	0.000	0.000	0.000	0.000
258	D	261	VAL	0	0.010	-0.014	26.729	-0.083	-0.083	0.000	0.000	0.000	0.000
259	D	262	LEU	0	-0.023	0.006	23.493	0.258	0.258	0.000	0.000	0.000	0.000
260	D	263	SER	0	0.026	-0.009	22.525	-0.106	-0.106	0.000	0.000	0.000	0.000
261	D	264	ALA	0	0.000	-0.003	17.973	0.232	0.232	0.000	0.000	0.000	0.000
262	D	265	GLY	0	-0.002	-0.001	17.251	-0.189	-0.189	0.000	0.000	0.000	0.000
263	D	266	ILE	0	0.038	0.011	11.417	0.573	0.573	0.000	0.000	0.000	0.000
264	D	267	ASN	0	0.015	0.017	10.035	-1.942	-1.942	0.000	0.000	0.000	0.000
265	D	268	ALA	0	0.010	0.003	11.368	0.775	0.775	0.000	0.000	0.000	0.000
266	D	269	ALA	0	-0.082	-0.043	10.136	0.229	0.229	0.000	0.000	0.000	0.000
267	D	270	SER	0	0.002	0.009	6.879	1.780	1.780	0.000	0.000	0.000	0.000
268	D	271	PRO	0	-0.024	-0.013	2.538	-1.948	-1.199	0.326	-0.293	-0.782	-0.001
269	D	272	ASN	0	-0.003	-0.010	3.310	-3.493	-2.316	0.061	-0.598	-0.640	0.004
270	D	273	LYS	1	0.982	0.991	6.087	-23.445	-23.445	0.000	0.000	0.000	0.000
271	D	274	GLU	-1	-0.920	-0.972	9.707	18.020	18.020	0.000	0.000	0.000	0.000
272	D	275	LEU	0	0.044	0.014	6.330	-0.660	-0.660	0.000	0.000	0.000	0.000
273	D	276	ALA	0	0.030	0.030	9.930	-0.801	-0.801	0.000	0.000	0.000	0.000
274	D	277	LYS	1	0.878	0.942	11.451	-15.727	-15.727	0.000	0.000	0.000	0.000
275	D	278	GLU	-1	-0.925	-0.961	12.742	16.481	16.481	0.000	0.000	0.000	0.000
276	D	279	PHE	0	-0.004	0.011	13.292	-0.917	-0.917	0.000	0.000	0.000	0.000
277	D	280	LEU	0	-0.020	-0.022	15.088	-0.972	-0.972	0.000	0.000	0.000	0.000
278	D	281	GLU	-1	-0.827	-0.919	17.621	12.824	12.824	0.000	0.000	0.000	0.000
279	D	282	ASN	0	-0.015	-0.010	18.199	-1.056	-1.056	0.000	0.000	0.000	0.000
280	D	283	TYR	0	-0.043	-0.018	17.392	-0.094	-0.094	0.000	0.000	0.000	0.000
281	D	284	LEU	0	-0.019	0.002	19.032	-0.383	-0.383	0.000	0.000	0.000	0.000
282	D	285	LEU	0	-0.043	-0.018	20.748	-0.627	-0.627	0.000	0.000	0.000	0.000
283	D	286	THR	0	0.010	-0.019	23.087	-0.215	-0.215	0.000	0.000	0.000	0.000
284	D	287	ASP	-1	-0.832	-0.922	25.466	9.717	9.717	0.000	0.000	0.000	0.000
285	D	288	GLU	-1	-0.924	-0.972	25.338	10.881	10.881	0.000	0.000	0.000	0.000
286	D	289	GLY	0	0.012	0.010	22.902	0.122	0.122	0.000	0.000	0.000	0.000
287	D	290	LEU	0	-0.016	-0.020	23.635	0.029	0.029	0.000	0.000	0.000	0.000
288	D	291	GLU	-1	-0.919	-0.938	25.764	9.301	9.301	0.000	0.000	0.000	0.000
289	D	292	ALA	0	-0.016	-0.007	24.071	-0.170	-0.170	0.000	0.000	0.000	0.000
290	D	293	VAL	0	-0.030	-0.021	22.647	-0.012	-0.012	0.000	0.000	0.000	0.000
291	D	294	ASN	0	0.023	0.018	25.245	-0.165	-0.165	0.000	0.000	0.000	0.000
292	D	295	LYS	1	0.865	0.926	28.753	-9.473	-9.473	0.000	0.000	0.000	0.000
293	D	296	ASP	-1	-0.885	-0.924	25.418	11.134	11.134	0.000	0.000	0.000	0.000
294	D	297	LYS	1	0.921	0.933	27.957	-10.045	-10.045	0.000	0.000	0.000	0.000
295	D	298	PRO	0	-0.027	-0.003	28.820	0.204	0.204	0.000	0.000	0.000	0.000
296	D	299	LEU	0	-0.010	-0.011	25.617	0.073	0.073	0.000	0.000	0.000	0.000
297	D	300	GLY	0	-0.023	0.006	29.681	-0.070	-0.070	0.000	0.000	0.000	0.000
298	D	301	ALA	0	0.031	0.023	32.320	0.081	0.081	0.000	0.000	0.000	0.000
299	D	302	VAL	0	0.019	0.003	28.782	0.325	0.325	0.000	0.000	0.000	0.000
300	D	303	ALA	0	-0.026	-0.024	27.610	-0.261	-0.261	0.000	0.000	0.000	0.000
301	D	304	LEU	0	-0.027	0.002	26.604	-0.138	-0.138	0.000	0.000	0.000	0.000
302	D	305	LYS	1	0.923	0.956	29.351	-8.630	-8.630	0.000	0.000	0.000	0.000
303	D	306	SER	0	0.007	0.002	29.956	-0.145	-0.145	0.000	0.000	0.000	0.000
304	D	307	TYR	0	0.074	0.025	30.110	-0.123	-0.123	0.000	0.000	0.000	0.000
305	D	308	GLU	-1	-0.853	-0.940	32.132	8.224	8.224	0.000	0.000	0.000	0.000
306	D	309	GLU	-1	-0.979	-0.995	34.153	7.685	7.685	0.000	0.000	0.000	0.000
307	D	310	GLU	-1	-0.886	-0.928	34.628	7.732	7.732	0.000	0.000	0.000	0.000
308	D	311	LEU	0	0.024	0.006	31.607	-0.196	-0.196	0.000	0.000	0.000	0.000
309	D	312	ALA	0	-0.001	0.012	36.235	-0.192	-0.192	0.000	0.000	0.000	0.000
310	D	313	LYS	1	0.802	0.887	39.069	-7.753	-7.753	0.000	0.000	0.000	0.000
311	D	314	ASP	-1	-0.835	-0.897	39.288	7.253	7.253	0.000	0.000	0.000	0.000
312	D	315	PRO	0	-0.021	-0.018	40.938	0.064	0.064	0.000	0.000	0.000	0.000
313	D	316	ARG	1	0.832	0.900	39.646	-7.439	-7.439	0.000	0.000	0.000	0.000
314	D	317	ILE	0	-0.007	-0.001	35.562	0.053	0.053	0.000	0.000	0.000	0.000
315	D	318	ALA	0	0.026	0.018	38.221	0.089	0.089	0.000	0.000	0.000	0.000
316	D	319	ALA	0	-0.017	0.003	40.420	-0.011	-0.011	0.000	0.000	0.000	0.000
317	D	320	THR	0	-0.043	-0.024	36.165	0.031	0.031	0.000	0.000	0.000	0.000
318	D	321	MET	0	0.026	0.015	33.494	0.055	0.055	0.000	0.000	0.000	0.000
319	D	322	GLU	-1	-0.916	-0.950	37.848	6.637	6.637	0.000	0.000	0.000	0.000
320	D	323	ASN	0	-0.028	-0.042	40.739	-0.152	-0.152	0.000	0.000	0.000	0.000
321	D	324	ALA	0	-0.013	0.004	35.771	0.002	0.002	0.000	0.000	0.000	0.000
322	D	325	GLN	0	-0.026	-0.010	37.400	-0.124	-0.124	0.000	0.000	0.000	0.000
323	D	326	LYS	1	0.858	0.936	38.885	-6.588	-6.588	0.000	0.000	0.000	0.000
324	D	327	GLY	0	0.016	0.009	39.630	-0.187	-0.187	0.000	0.000	0.000	0.000
325	D	328	GLU	-1	-0.859	-0.919	37.774	7.470	7.470	0.000	0.000	0.000	0.000
326	D	329	ILE	0	0.037	0.015	31.740	0.111	0.111	0.000	0.000	0.000	0.000
327	D	330	MET	0	0.001	0.005	31.406	-0.220	-0.220	0.000	0.000	0.000	0.000
328	D	331	PRO	0	0.021	0.021	31.620	0.285	0.285	0.000	0.000	0.000	0.000
329	D	332	ASN	0	-0.008	0.015	26.976	-0.159	-0.159	0.000	0.000	0.000	0.000
330	D	333	ILE	0	-0.021	-0.024	28.701	0.275	0.275	0.000	0.000	0.000	0.000
331	D	334	PRO	0	0.022	0.008	29.354	-0.172	-0.172	0.000	0.000	0.000	0.000
332	D	335	GLN	0	0.047	0.001	31.598	-0.017	-0.017	0.000	0.000	0.000	0.000
333	D	336	MET	0	0.033	0.041	33.658	-0.274	-0.274	0.000	0.000	0.000	0.000
334	D	337	SER	0	-0.020	-0.017	33.360	-0.142	-0.142	0.000	0.000	0.000	0.000
335	D	338	ALA	0	0.003	0.009	35.564	-0.111	-0.111	0.000	0.000	0.000	0.000
336	D	339	PHE	0	0.031	0.016	38.451	-0.209	-0.209	0.000	0.000	0.000	0.000
337	D	340	TRP	0	0.060	0.028	34.414	-0.289	-0.289	0.000	0.000	0.000	0.000
338	D	341	TYR	0	0.015	-0.002	37.899	-0.244	-0.244	0.000	0.000	0.000	0.000
339	D	342	ALA	0	-0.034	-0.020	41.833	-0.181	-0.181	0.000	0.000	0.000	0.000
340	D	343	VAL	0	0.026	0.004	43.172	-0.190	-0.190	0.000	0.000	0.000	0.000
341	D	344	ARG	1	0.965	1.000	40.509	-7.270	-7.270	0.000	0.000	0.000	0.000
342	D	345	THR	0	-0.036	-0.034	44.946	-0.121	-0.121	0.000	0.000	0.000	0.000
343	D	346	ALA	0	0.004	0.021	47.572	-0.144	-0.144	0.000	0.000	0.000	0.000
344	D	347	VAL	0	0.018	0.015	47.023	-0.160	-0.160	0.000	0.000	0.000	0.000
345	D	348	ILE	0	0.027	0.022	47.841	-0.139	-0.139	0.000	0.000	0.000	0.000
346	D	349	ASN	0	-0.033	-0.029	51.359	-0.143	-0.143	0.000	0.000	0.000	0.000
347	D	350	ALA	0	0.010	0.013	53.055	-0.127	-0.127	0.000	0.000	0.000	0.000
348	D	351	ALA	0	-0.031	-0.008	53.405	-0.111	-0.111	0.000	0.000	0.000	0.000
349	D	352	SER	0	-0.113	-0.067	55.112	-0.110	-0.110	0.000	0.000	0.000	0.000
350	D	353	GLY	0	0.013	0.011	57.083	-0.092	-0.092	0.000	0.000	0.000	0.000
351	D	354	ARG	1	0.883	0.957	54.828	-5.594	-5.594	0.000	0.000	0.000	0.000
352	D	355	GLN	0	-0.021	-0.014	53.448	0.078	0.078	0.000	0.000	0.000	0.000
353	D	356	THR	0	-0.004	0.001	57.362	-0.001	-0.001	0.000	0.000	0.000	0.000
354	D	357	VAL	0	0.054	0.007	54.086	0.082	0.082	0.000	0.000	0.000	0.000
355	D	358	ASP	-1	-0.900	-0.953	54.301	5.391	5.391	0.000	0.000	0.000	0.000
356	D	359	GLU	-1	-0.975	-1.001	54.626	5.323	5.323	0.000	0.000	0.000	0.000
357	D	360	ALA	0	0.054	0.033	52.078	0.082	0.082	0.000	0.000	0.000	0.000
358	D	361	LEU	0	-0.030	-0.022	48.810	0.139	0.139	0.000	0.000	0.000	0.000
359	D	362	LYS	1	0.996	1.005	49.787	-5.324	-5.324	0.000	0.000	0.000	0.000
360	D	363	ASP	-1	-0.871	-0.934	50.021	5.898	5.898	0.000	0.000	0.000	0.000
361	D	364	ALA	0	-0.040	-0.016	46.038	0.140	0.140	0.000	0.000	0.000	0.000
362	D	365	GLN	0	-0.033	-0.019	45.737	0.137	0.137	0.000	0.000	0.000	0.000
363	D	366	THR	0	-0.033	-0.008	46.008	0.093	0.093	0.000	0.000	0.000	0.000
364	D	367	ARG	1	0.921	0.960	43.367	-6.636	-6.636	0.000	0.000	0.000	0.000
365	D	368	ILE	0	-0.036	0.007	40.607	0.192	0.192	0.000	0.000	0.000	0.000
366	D	369	THR	0	-0.059	-0.010	41.156	0.155	0.155	0.000	0.000	0.000	0.000
367	D	370	ALA	0	0.005	-0.028	40.106	-0.124	-0.124	0.000	0.000	0.000	0.000
368	D	371	ALA	0	0.087	0.121	37.464	-0.016	-0.016	0.000	0.000	0.000	0.000
369	D	372	ARG	1	0.848	0.848	34.062	-8.611	-8.611	0.000	0.000	0.000	0.000
370	D	373	ASP	-1	-0.858	-0.942	37.119	7.849	7.849	0.000	0.000	0.000	0.000
371	D	374	GLY	0	-0.009	0.005	37.506	-0.026	-0.026	0.000	0.000	0.000	0.000
372	D	375	LEU	0	0.012	0.003	38.420	0.002	0.002	0.000	0.000	0.000	0.000
373	D	376	ARG	1	0.932	0.954	41.601	-7.187	-7.187	0.000	0.000	0.000	0.000
374	D	377	ALA	0	0.100	0.059	38.670	-0.100	-0.100	0.000	0.000	0.000	0.000
375	D	378	VAL	0	0.015	0.008	40.629	-0.076	-0.076	0.000	0.000	0.000	0.000
376	D	379	MET	0	-0.068	-0.036	42.663	-0.171	-0.171	0.000	0.000	0.000	0.000
377	D	380	GLU	-1	-0.901	-0.960	42.291	6.990	6.990	0.000	0.000	0.000	0.000
378	D	381	ALA	0	0.013	0.011	42.261	-0.049	-0.049	0.000	0.000	0.000	0.000
379	D	382	ARG	1	0.934	0.959	44.209	-6.313	-6.313	0.000	0.000	0.000	0.000
380	D	383	ASN	0	0.012	0.009	47.637	-0.182	-0.182	0.000	0.000	0.000	0.000
381	D	384	VAL	0	0.043	0.031	43.939	-0.099	-0.099	0.000	0.000	0.000	0.000
382	D	385	THR	0	-0.067	-0.037	45.918	-0.088	-0.088	0.000	0.000	0.000	0.000
383	D	386	HIS	0	0.052	0.028	48.290	-0.086	-0.086	0.000	0.000	0.000	0.000
384	D	387	LEU	0	-0.021	-0.007	47.980	-0.110	-0.110	0.000	0.000	0.000	0.000
385	D	388	LEU	0	0.023	0.004	46.048	-0.038	-0.038	0.000	0.000	0.000	0.000
386	D	389	GLN	0	-0.012	-0.002	49.366	-0.075	-0.075	0.000	0.000	0.000	0.000
387	D	390	GLN	0	0.030	0.010	52.505	-0.109	-0.109	0.000	0.000	0.000	0.000
388	D	391	GLU	-1	-0.930	-0.951	49.076	6.159	6.159	0.000	0.000	0.000	0.000
389	D	392	LEU	0	-0.022	-0.012	49.127	-0.041	-0.041	0.000	0.000	0.000	0.000
390	D	393	THR	0	-0.067	-0.033	52.826	-0.101	-0.101	0.000	0.000	0.000	0.000
391	D	394	GLU	-1	-0.951	-0.965	55.332	5.245	5.245	0.000	0.000	0.000	0.000
392	D	395	ALA	0	0.001	-0.012	53.052	-0.063	-0.063	0.000	0.000	0.000	0.000
393	D	396	GLN	0	-0.036	-0.012	55.154	-0.110	-0.110	0.000	0.000	0.000	0.000
394	D	397	LYS	1	0.955	0.964	57.338	-5.154	-5.154	0.000	0.000	0.000	0.000
395	D	398	GLY	0	0.041	0.025	58.321	-0.080	-0.080	0.000	0.000	0.000	0.000
396	D	399	PHE	0	-0.039	-0.027	53.582	-0.040	-0.040	0.000	0.000	0.000	0.000
397	D	400	GLN	0	0.003	-0.005	59.099	-0.083	-0.083	0.000	0.000	0.000	0.000
398	D	401	ASP	-1	-0.889	-0.929	62.415	4.726	4.726	0.000	0.000	0.000	0.000
399	D	402	VAL	0	0.024	0.003	59.891	-0.074	-0.074	0.000	0.000	0.000	0.000
400	D	403	GLU	-1	-0.947	-0.970	61.901	5.064	5.064	0.000	0.000	0.000	0.000
401	D	404	ALA	0	0.016	0.017	63.672	-0.074	-0.074	0.000	0.000	0.000	0.000
402	D	405	GLN	0	-0.085	-0.044	65.286	-0.068	-0.068	0.000	0.000	0.000	0.000
403	D	406	ALA	0	-0.029	-0.020	63.738	-0.046	-0.046	0.000	0.000	0.000	0.000
404	D	407	ALA	0	-0.016	-0.021	65.888	-0.035	-0.035	0.000	0.000	0.000	0.000
405	D	408	THR	0	-0.057	-0.023	68.438	-0.093	-0.093	0.000	0.000	0.000	0.000
406	D	409	ALA	0	0.001	0.005	68.017	-0.062	-0.062	0.000	0.000	0.000	0.000
407	D	410	ASN	0	0.023	-0.007	67.930	-0.022	-0.022	0.000	0.000	0.000	0.000
408	D	411	HIS	0	0.006	0.007	69.755	-0.047	-0.047	0.000	0.000	0.000	0.000
409	D	412	THR	0	-0.001	-0.005	73.217	-0.061	-0.061	0.000	0.000	0.000	0.000
410	D	413	VAL	0	0.005	0.004	69.226	-0.046	-0.046	0.000	0.000	0.000	0.000
411	D	414	MET	0	0.007	0.012	71.129	-0.002	-0.002	0.000	0.000	0.000	0.000
412	D	415	ALA	0	0.024	0.025	73.551	-0.049	-0.049	0.000	0.000	0.000	0.000
413	D	416	LEU	0	-0.002	-0.007	74.629	-0.056	-0.056	0.000	0.000	0.000	0.000
414	D	417	MET	0	-0.020	-0.001	68.882	-0.024	-0.024	0.000	0.000	0.000	0.000
415	D	418	ALA	0	0.030	0.037	75.155	-0.029	-0.029	0.000	0.000	0.000	0.000
416	D	419	SER	0	0.003	-0.013	78.004	-0.060	-0.060	0.000	0.000	0.000	0.000
417	D	420	LEU	0	-0.042	-0.014	75.172	-0.034	-0.034	0.000	0.000	0.000	0.000
418	D	421	ASP	-1	-0.907	-0.961	75.579	4.234	4.234	0.000	0.000	0.000	0.000
419	D	422	ALA	0	-0.058	-0.037	78.797	-0.041	-0.041	0.000	0.000	0.000	0.000
420	D	423	GLU	-1	-0.959	-0.983	82.181	3.702	3.702	0.000	0.000	0.000	0.000
421	D	424	LYS	1	0.917	0.948	75.402	-4.253	-4.253	0.000	0.000	0.000	0.000
422	D	425	ALA	0	-0.018	0.006	82.073	-0.026	-0.026	0.000	0.000	0.000	0.000
423	D	426	GLN	0	-0.016	-0.024	83.676	-0.069	-0.069	0.000	0.000	0.000	0.000
424	D	427	GLY	0	0.014	0.009	85.966	-0.047	-0.047	0.000	0.000	0.000	0.000
425	D	428	GLN	0	-0.001	-0.005	82.318	-0.052	-0.052	0.000	0.000	0.000	0.000
426	D	429	LYS	1	0.999	1.009	85.874	-3.686	-3.686	0.000	0.000	0.000	0.000
427	D	430	LYS	1	0.912	0.959	88.587	-3.433	-3.433	0.000	0.000	0.000	0.000
428	D	431	VAL	0	-0.022	-0.015	87.662	-0.043	-0.043	0.000	0.000	0.000	0.000
429	D	432	GLU	-1	-0.874	-0.927	87.372	3.678	3.678	0.000	0.000	0.000	0.000
430	D	433	GLU	-1	-0.995	-0.992	90.658	3.355	3.355	0.000	0.000	0.000	0.000
431	D	434	LEU	0	-0.014	-0.018	93.592	-0.042	-0.042	0.000	0.000	0.000	0.000
432	D	435	GLU	-1	-0.909	-0.951	89.531	3.594	3.594	0.000	0.000	0.000	0.000
433	D	436	GLY	0	0.023	0.026	93.818	-0.015	-0.015	0.000	0.000	0.000	0.000
434	D	437	GLU	-1	-0.955	-0.986	95.901	3.228	3.228	0.000	0.000	0.000	0.000
435	D	438	ILE	0	0.009	0.004	95.146	-0.042	-0.042	0.000	0.000	0.000	0.000
436	D	439	THR	0	-0.044	-0.023	95.414	-0.023	-0.023	0.000	0.000	0.000	0.000
437	D	440	THR	0	-0.043	-0.019	97.903	-0.038	-0.038	0.000	0.000	0.000	0.000
438	D	441	LEU	0	-0.050	-0.034	101.018	-0.040	-0.040	0.000	0.000	0.000	0.000
439	D	442	ASN	0	-0.003	-0.015	98.005	-0.052	-0.052	0.000	0.000	0.000	0.000
440	D	443	HIS	0	-0.008	0.009	98.568	-0.037	-0.037	0.000	0.000	0.000	0.000
441	D	444	LYS	1	0.980	0.984	103.271	-3.071	-3.071	0.000	0.000	0.000	0.000
442	D	445	LEU	0	-0.011	0.001	104.346	-0.036	-0.036	0.000	0.000	0.000	0.000
443	D	446	GLN	0	0.014	0.001	101.259	-0.047	-0.047	0.000	0.000	0.000	0.000
444	D	447	ASP	-1	-0.935	-0.943	106.005	3.016	3.016	0.000	0.000	0.000	0.000
445	D	448	ALA	0	0.011	-0.009	108.957	-0.027	-0.027	0.000	0.000	0.000	0.000
446	D	449	SER	0	-0.023	-0.007	108.120	-0.024	-0.024	0.000	0.000	0.000	0.000
447	D	450	ALA	0	-0.004	-0.011	108.365	-0.025	-0.025	0.000	0.000	0.000	0.000
448	D	451	GLU	-1	-0.997	-1.021	110.350	2.793	2.793	0.000	0.000	0.000	0.000
449	D	452	VAL	0	-0.055	-0.013	112.990	-0.034	-0.034	0.000	0.000	0.000	0.000
450	D	453	GLU	-1	-1.012	-1.009	109.627	2.965	2.965	0.000	0.000	0.000	0.000
451	D	454	ARG	1	0.936	0.966	109.820	-2.961	-2.961	0.000	0.000	0.000	0.000
452	D	455	LEU	0	0.014	0.021	115.417	-0.032	-0.032	0.000	0.000	0.000	0.000
453	D	456	ARG	1	0.870	0.940	118.232	-2.694	-2.694	0.000	0.000	0.000	0.000
454	D	457	ARG	1	0.998	1.016	112.858	-2.845	-2.845	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:4:GLU)