FMO DATABASE

FMODB ID: 6Y92Z

Calculation Name: 4OO3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OO3

Chain ID: A

ChEMBL ID:

UniProt ID: A7ABT3

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	439
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8264634.131932
FMO2-HF: Nuclear repulsion	8091959.572135
FMO2-HF: Total energy	-172674.559797
FMO2-MP2: Total energy	-173181.830773

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:27:GLU)

Summations of interaction energy for fragment #1(A:27: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.
110.909	113.112	0.09	-1.104	-1.19	-0.001

Interaction energy analysis for fragmet #1(A:27:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.983 / q_NPA : -1.002

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	29	PHE	0	-0.053	-0.023	3.191	-3.521	-1.645	0.083	-1.065	-0.894	-0.001
4	A	30	THR	0	-0.002	-0.025	3.502	0.213	0.540	0.007	-0.039	-0.296	0.000
5	A	31	GLY	0	-0.010	-0.022	6.297	-2.724	-2.724	0.000	0.000	0.000	0.000
6	A	32	ALA	0	-0.055	-0.008	7.144	-2.531	-2.531	0.000	0.000	0.000	0.000
7	A	33	PRO	0	0.010	-0.021	8.968	-0.521	-0.521	0.000	0.000	0.000	0.000
8	A	34	GLY	0	-0.015	0.001	10.776	0.772	0.772	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.727	-0.836	6.738	31.395	31.395	0.000	0.000	0.000	0.000
10	A	36	VAL	0	0.004	0.005	8.446	0.669	0.669	0.000	0.000	0.000	0.000
11	A	37	LYS	1	0.857	0.916	8.072	-25.643	-25.643	0.000	0.000	0.000	0.000
12	A	38	LEU	0	0.046	0.020	12.741	0.147	0.147	0.000	0.000	0.000	0.000
13	A	39	ILE	0	0.000	0.009	14.633	-0.367	-0.367	0.000	0.000	0.000	0.000
14	A	40	THR	0	0.006	0.001	17.854	0.170	0.170	0.000	0.000	0.000	0.000
15	A	41	LEU	0	-0.009	-0.006	21.296	-0.308	-0.308	0.000	0.000	0.000	0.000
16	A	42	ASP	-1	-0.837	-0.897	23.086	9.648	9.648	0.000	0.000	0.000	0.000
17	A	43	PRO	0	-0.029	0.010	25.661	-0.117	-0.117	0.000	0.000	0.000	0.000
18	A	44	GLY	0	0.054	-0.004	27.629	-0.291	-0.291	0.000	0.000	0.000	0.000
19	A	45	HIS	0	0.001	-0.004	30.039	-0.131	-0.131	0.000	0.000	0.000	0.000
20	A	46	PHE	0	-0.001	-0.003	29.838	0.274	0.274	0.000	0.000	0.000	0.000
21	A	47	HIS	1	0.806	0.856	27.665	-9.841	-9.841	0.000	0.000	0.000	0.000
22	A	48	ALA	0	0.013	0.026	25.186	0.375	0.375	0.000	0.000	0.000	0.000
23	A	49	ALA	0	0.042	0.020	24.622	0.361	0.361	0.000	0.000	0.000	0.000
24	A	50	LEU	0	-0.082	-0.028	25.741	0.195	0.195	0.000	0.000	0.000	0.000
25	A	51	VAL	0	0.038	0.019	20.355	0.103	0.103	0.000	0.000	0.000	0.000
26	A	52	GLN	0	-0.036	-0.029	21.063	0.379	0.379	0.000	0.000	0.000	0.000
27	A	53	LYS	1	0.811	0.916	23.070	-9.826	-9.826	0.000	0.000	0.000	0.000
28	A	54	VAL	0	0.040	0.014	22.253	-0.415	-0.415	0.000	0.000	0.000	0.000
29	A	55	SER	0	0.028	0.010	20.912	0.397	0.397	0.000	0.000	0.000	0.000
30	A	56	TYR	0	-0.031	-0.028	16.891	0.267	0.267	0.000	0.000	0.000	0.000
31	A	57	PRO	0	0.016	-0.001	15.160	0.417	0.417	0.000	0.000	0.000	0.000
32	A	58	GLN	0	0.003	0.000	10.142	-0.958	-0.958	0.000	0.000	0.000	0.000
33	A	59	VAL	0	-0.030	0.006	12.117	1.072	1.072	0.000	0.000	0.000	0.000
34	A	60	SER	0	-0.005	-0.008	12.749	-0.877	-0.877	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.921	0.947	14.585	-15.946	-15.946	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.894	-0.911	16.331	14.130	14.130	0.000	0.000	0.000	0.000
37	A	63	VAL	0	-0.019	-0.005	16.723	0.844	0.844	0.000	0.000	0.000	0.000
38	A	64	TYR	0	-0.004	0.001	14.822	-0.820	-0.820	0.000	0.000	0.000	0.000
39	A	65	VAL	0	0.011	0.015	19.477	0.123	0.123	0.000	0.000	0.000	0.000
40	A	66	TYR	0	-0.018	-0.034	18.802	0.021	0.021	0.000	0.000	0.000	0.000
41	A	67	ALA	0	0.006	-0.010	23.984	0.077	0.077	0.000	0.000	0.000	0.000
42	A	68	PRO	0	0.031	0.040	27.467	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	69	THR	0	0.027	0.004	30.912	0.034	0.034	0.000	0.000	0.000	0.000
44	A	70	GLY	0	0.000	-0.010	33.312	-0.118	-0.118	0.000	0.000	0.000	0.000
45	A	71	PHE	0	0.022	0.007	34.600	0.141	0.141	0.000	0.000	0.000	0.000
46	A	72	ASP	-1	-0.815	-0.900	32.281	8.582	8.582	0.000	0.000	0.000	0.000
47	A	73	VAL	0	0.047	0.017	28.338	0.187	0.187	0.000	0.000	0.000	0.000
48	A	74	ASP	-1	-0.868	-0.930	30.770	8.563	8.563	0.000	0.000	0.000	0.000
49	A	75	GLU	-1	-0.880	-0.931	33.389	8.203	8.203	0.000	0.000	0.000	0.000
50	A	76	HIS	0	-0.059	-0.026	25.223	-0.165	-0.165	0.000	0.000	0.000	0.000
51	A	77	LEU	0	0.032	0.006	27.072	0.165	0.165	0.000	0.000	0.000	0.000
52	A	78	LYS	1	0.805	0.890	29.922	-8.182	-8.182	0.000	0.000	0.000	0.000
53	A	79	ARG	1	0.844	0.930	30.313	-8.951	-8.951	0.000	0.000	0.000	0.000
54	A	80	ILE	0	0.003	0.023	25.113	0.000	0.000	0.000	0.000	0.000	0.000
55	A	81	GLN	0	0.044	0.026	28.122	0.339	0.339	0.000	0.000	0.000	0.000
56	A	82	GLY	0	0.010	0.012	30.308	-0.141	-0.141	0.000	0.000	0.000	0.000
57	A	83	PHE	0	-0.038	-0.037	26.750	-0.205	-0.205	0.000	0.000	0.000	0.000
58	A	84	ASN	0	0.021	0.034	25.941	0.310	0.310	0.000	0.000	0.000	0.000
59	A	85	THR	0	-0.089	-0.050	28.874	-0.159	-0.159	0.000	0.000	0.000	0.000
60	A	86	ARG	1	0.747	0.896	27.101	-10.655	-10.655	0.000	0.000	0.000	0.000
61	A	87	ALA	0	-0.005	-0.016	32.931	0.114	0.114	0.000	0.000	0.000	0.000
62	A	88	GLU	-1	-0.882	-0.939	32.718	9.033	9.033	0.000	0.000	0.000	0.000
63	A	89	ASN	0	-0.065	-0.037	27.817	0.468	0.468	0.000	0.000	0.000	0.000
64	A	90	PRO	0	0.009	0.024	28.263	0.264	0.264	0.000	0.000	0.000	0.000
65	A	91	THR	0	-0.037	-0.032	24.204	0.239	0.239	0.000	0.000	0.000	0.000
66	A	92	ALA	0	-0.013	-0.022	23.049	-0.327	-0.327	0.000	0.000	0.000	0.000
67	A	93	TRP	0	-0.101	-0.048	18.172	0.638	0.638	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.044	-0.040	20.735	-1.023	-1.023	0.000	0.000	0.000	0.000
69	A	95	GLU	-1	-0.766	-0.899	21.464	12.406	12.406	0.000	0.000	0.000	0.000
70	A	96	ILE	0	-0.026	-0.008	19.345	-0.472	-0.472	0.000	0.000	0.000	0.000
71	A	97	VAL	0	-0.009	-0.014	22.468	0.260	0.260	0.000	0.000	0.000	0.000
72	A	98	TYR	0	-0.074	-0.055	24.218	-0.159	-0.159	0.000	0.000	0.000	0.000
73	A	99	THR	0	-0.003	-0.020	25.908	0.035	0.035	0.000	0.000	0.000	0.000
74	A	100	GLY	0	0.006	-0.002	29.052	-0.160	-0.160	0.000	0.000	0.000	0.000
75	A	101	ASP	-1	-0.893	-0.954	29.827	8.613	8.613	0.000	0.000	0.000	0.000
76	A	102	ASP	-1	-0.790	-0.842	27.897	10.049	10.049	0.000	0.000	0.000	0.000
77	A	103	TYR	0	-0.033	-0.036	25.666	0.396	0.396	0.000	0.000	0.000	0.000
78	A	104	LEU	0	0.008	0.000	22.514	0.466	0.466	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.932	-0.970	22.365	10.737	10.737	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.853	0.902	22.363	-9.991	-9.991	0.000	0.000	0.000	0.000
81	A	107	MET	0	-0.020	0.017	18.149	0.756	0.756	0.000	0.000	0.000	0.000
82	A	108	LEU	0	-0.009	-0.014	17.852	0.839	0.839	0.000	0.000	0.000	0.000
83	A	109	ALA	0	-0.036	-0.007	17.434	0.747	0.747	0.000	0.000	0.000	0.000
84	A	110	GLU	-1	-0.848	-0.891	17.553	13.266	13.266	0.000	0.000	0.000	0.000
85	A	111	LYS	1	0.832	0.919	12.745	-15.566	-15.566	0.000	0.000	0.000	0.000
86	A	112	LYS	1	0.869	0.930	12.631	-12.646	-12.646	0.000	0.000	0.000	0.000
87	A	113	GLY	0	-0.006	-0.008	12.359	0.313	0.313	0.000	0.000	0.000	0.000
88	A	114	ASN	0	-0.008	-0.007	7.373	-1.296	-1.296	0.000	0.000	0.000	0.000
89	A	115	VAL	0	0.025	0.016	10.776	0.629	0.629	0.000	0.000	0.000	0.000
90	A	116	MET	0	-0.039	0.001	13.852	-0.863	-0.863	0.000	0.000	0.000	0.000
91	A	117	ILE	0	0.014	0.009	17.299	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	118	GLN	0	0.054	0.005	20.484	-0.606	-0.606	0.000	0.000	0.000	0.000
93	A	119	ALA	0	-0.008	-0.017	23.556	-0.103	-0.103	0.000	0.000	0.000	0.000
94	A	120	GLY	0	0.032	0.012	27.009	-0.100	-0.100	0.000	0.000	0.000	0.000
95	A	121	ASN	0	-0.003	-0.001	30.129	-0.092	-0.092	0.000	0.000	0.000	0.000
96	A	122	ASN	0	0.039	-0.005	30.183	0.553	0.553	0.000	0.000	0.000	0.000
97	A	123	GLY	0	-0.021	0.000	31.393	0.084	0.084	0.000	0.000	0.000	0.000
98	A	124	LYS	1	0.896	0.957	29.304	-9.014	-9.014	0.000	0.000	0.000	0.000
99	A	125	LYS	1	0.833	0.947	26.042	-10.604	-10.604	0.000	0.000	0.000	0.000
100	A	126	THR	0	0.015	-0.009	25.516	0.309	0.309	0.000	0.000	0.000	0.000
101	A	127	GLU	-1	-0.816	-0.907	25.138	11.362	11.362	0.000	0.000	0.000	0.000
102	A	128	TYR	0	-0.064	-0.056	23.392	0.340	0.340	0.000	0.000	0.000	0.000
103	A	129	ILE	0	0.002	0.006	20.831	0.624	0.624	0.000	0.000	0.000	0.000
104	A	130	LYS	1	0.861	0.899	20.229	-11.230	-11.230	0.000	0.000	0.000	0.000
105	A	131	LYS	1	0.842	0.920	20.164	-11.068	-11.068	0.000	0.000	0.000	0.000
106	A	132	THR	0	-0.027	-0.033	16.453	0.467	0.467	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.025	0.016	15.800	0.890	0.890	0.000	0.000	0.000	0.000
108	A	134	GLU	-1	-0.845	-0.927	15.305	13.899	13.899	0.000	0.000	0.000	0.000
109	A	135	ALA	0	-0.066	-0.028	14.991	0.530	0.530	0.000	0.000	0.000	0.000
110	A	136	GLY	0	-0.039	-0.016	11.301	0.837	0.837	0.000	0.000	0.000	0.000
111	A	137	ILE	0	-0.040	-0.006	10.541	1.514	1.514	0.000	0.000	0.000	0.000
112	A	138	ASN	0	0.047	0.018	9.787	-1.012	-1.012	0.000	0.000	0.000	0.000
113	A	139	VAL	0	-0.010	-0.013	13.695	-0.673	-0.673	0.000	0.000	0.000	0.000
114	A	140	LEU	0	0.010	0.029	17.365	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	141	SER	0	0.014	-0.023	19.771	-0.450	-0.450	0.000	0.000	0.000	0.000
116	A	142	ASP	-1	-0.806	-0.879	23.230	10.334	10.334	0.000	0.000	0.000	0.000
117	A	143	LYS	1	0.811	0.940	26.627	-9.060	-9.060	0.000	0.000	0.000	0.000
118	A	144	PRO	0	-0.053	-0.026	29.257	-0.118	-0.118	0.000	0.000	0.000	0.000
119	A	145	MET	0	0.013	-0.016	23.827	0.123	0.123	0.000	0.000	0.000	0.000
120	A	146	ALA	0	-0.015	0.001	27.865	0.110	0.110	0.000	0.000	0.000	0.000
121	A	147	ILE	0	0.032	0.026	30.831	-0.158	-0.158	0.000	0.000	0.000	0.000
122	A	148	ASN	0	0.033	0.018	34.213	-0.142	-0.142	0.000	0.000	0.000	0.000
123	A	149	SER	0	0.082	0.005	34.366	0.346	0.346	0.000	0.000	0.000	0.000
124	A	150	GLN	0	-0.049	-0.013	33.791	0.210	0.210	0.000	0.000	0.000	0.000
125	A	151	SER	0	0.015	-0.019	30.825	0.273	0.273	0.000	0.000	0.000	0.000
126	A	152	PHE	0	0.040	0.012	29.861	0.404	0.404	0.000	0.000	0.000	0.000
127	A	153	LYS	1	0.975	0.987	29.877	-9.175	-9.175	0.000	0.000	0.000	0.000
128	A	154	LEU	0	0.001	0.001	26.739	0.282	0.282	0.000	0.000	0.000	0.000
129	A	155	LEU	0	0.036	0.018	24.694	0.500	0.500	0.000	0.000	0.000	0.000
130	A	156	GLU	-1	-0.839	-0.898	25.107	10.669	10.669	0.000	0.000	0.000	0.000
131	A	157	GLU	-1	-0.879	-0.918	24.008	12.024	12.024	0.000	0.000	0.000	0.000
132	A	158	CYS	0	-0.061	-0.011	21.637	0.617	0.617	0.000	0.000	0.000	0.000
133	A	159	PHE	0	0.063	0.014	20.315	0.802	0.802	0.000	0.000	0.000	0.000
134	A	160	ALA	0	-0.036	-0.008	20.452	0.692	0.692	0.000	0.000	0.000	0.000
135	A	161	ILE	0	-0.032	-0.025	17.371	0.756	0.756	0.000	0.000	0.000	0.000
136	A	162	ALA	0	-0.002	-0.002	16.131	0.968	0.968	0.000	0.000	0.000	0.000
137	A	163	LYS	1	0.961	0.984	15.387	-15.352	-15.352	0.000	0.000	0.000	0.000
138	A	164	GLN	0	-0.062	-0.028	15.800	0.482	0.482	0.000	0.000	0.000	0.000
139	A	165	LYS	1	0.812	0.899	12.722	-17.573	-17.573	0.000	0.000	0.000	0.000
140	A	166	ASN	0	-0.067	-0.013	10.566	1.084	1.084	0.000	0.000	0.000	0.000
141	A	167	ILE	0	-0.009	0.026	10.396	1.802	1.802	0.000	0.000	0.000	0.000
142	A	168	MET	0	-0.016	0.004	12.736	-1.014	-1.014	0.000	0.000	0.000	0.000
143	A	169	LEU	0	-0.028	-0.012	15.346	-0.234	-0.234	0.000	0.000	0.000	0.000
144	A	170	TYR	0	-0.050	-0.052	18.711	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	171	ASP	-1	-0.720	-0.859	20.882	11.281	11.281	0.000	0.000	0.000	0.000
146	A	172	ILE	0	0.027	0.009	23.558	0.195	0.195	0.000	0.000	0.000	0.000
147	A	173	MET	0	-0.059	0.015	25.687	-0.686	-0.686	0.000	0.000	0.000	0.000
148	A	174	THR	0	-0.014	-0.044	28.248	0.127	0.127	0.000	0.000	0.000	0.000
149	A	175	GLU	-1	-0.874	-0.918	29.340	9.200	9.200	0.000	0.000	0.000	0.000
150	A	176	ARG	1	0.761	0.836	25.210	-11.684	-11.684	0.000	0.000	0.000	0.000
151	A	177	ASN	0	-0.029	-0.017	26.097	0.069	0.069	0.000	0.000	0.000	0.000
152	A	178	GLU	-1	-0.818	-0.871	30.186	8.180	8.180	0.000	0.000	0.000	0.000
153	A	179	ILE	0	0.014	0.003	33.838	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	180	THR	0	-0.069	-0.068	35.878	-0.105	-0.105	0.000	0.000	0.000	0.000
155	A	181	THR	0	0.020	0.008	34.225	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	182	MET	0	-0.050	-0.018	30.135	0.027	0.027	0.000	0.000	0.000	0.000
157	A	183	LEU	0	-0.007	-0.006	34.572	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	184	GLN	0	-0.036	-0.019	37.979	-0.304	-0.304	0.000	0.000	0.000	0.000
159	A	185	ARG	1	0.841	0.905	29.361	-10.341	-10.341	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.829	-0.902	34.945	8.652	8.652	0.000	0.000	0.000	0.000
161	A	187	LEU	0	0.017	0.006	37.077	-0.116	-0.116	0.000	0.000	0.000	0.000
162	A	188	SER	0	-0.048	-0.025	38.385	-0.129	-0.129	0.000	0.000	0.000	0.000
163	A	189	THR	0	-0.063	-0.033	35.661	0.018	0.018	0.000	0.000	0.000	0.000
164	A	190	ILE	0	0.004	0.014	39.091	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	191	PRO	0	0.005	-0.003	41.759	-0.203	-0.203	0.000	0.000	0.000	0.000
166	A	192	ALA	0	-0.024	-0.018	44.815	-0.175	-0.175	0.000	0.000	0.000	0.000
167	A	193	VAL	0	0.059	0.034	44.596	-0.185	-0.185	0.000	0.000	0.000	0.000
168	A	194	TYR	0	0.043	0.012	43.022	-0.182	-0.182	0.000	0.000	0.000	0.000
169	A	195	GLY	0	-0.016	0.004	45.946	-0.142	-0.142	0.000	0.000	0.000	0.000
170	A	196	GLU	-1	-0.918	-0.960	44.930	7.102	7.102	0.000	0.000	0.000	0.000
171	A	197	GLN	0	0.069	0.052	41.989	0.006	0.006	0.000	0.000	0.000	0.000
172	A	198	LEU	0	-0.015	0.003	44.649	-0.057	-0.057	0.000	0.000	0.000	0.000
173	A	199	LYS	1	0.865	0.916	44.405	-6.979	-6.979	0.000	0.000	0.000	0.000
174	A	200	GLY	0	0.030	0.022	47.391	0.066	0.066	0.000	0.000	0.000	0.000
175	A	201	SER	0	-0.061	-0.061	50.008	0.025	0.025	0.000	0.000	0.000	0.000
176	A	202	PRO	0	0.005	-0.013	50.022	0.039	0.039	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.880	-0.920	51.241	5.932	5.932	0.000	0.000	0.000	0.000
178	A	204	GLU	-1	-0.934	-0.954	52.787	5.848	5.848	0.000	0.000	0.000	0.000
179	A	205	PRO	0	-0.013	-0.002	47.268	0.063	0.063	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.002	-0.003	46.175	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	207	ILE	0	0.022	0.013	40.729	0.073	0.073	0.000	0.000	0.000	0.000
182	A	208	VAL	0	0.004	0.009	44.563	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	209	LYS	1	0.829	0.907	38.315	-8.000	-8.000	0.000	0.000	0.000	0.000
184	A	210	GLU	-1	-0.847	-0.923	43.443	6.541	6.541	0.000	0.000	0.000	0.000
185	A	211	SER	0	-0.004	0.003	41.639	0.070	0.070	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.020	0.001	43.943	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	213	HIS	0	0.019	0.008	39.131	0.020	0.020	0.000	0.000	0.000	0.000
188	A	214	HIS	0	-0.053	-0.050	43.570	-0.276	-0.276	0.000	0.000	0.000	0.000
189	A	215	LEU	0	-0.001	0.002	42.725	0.183	0.183	0.000	0.000	0.000	0.000
190	A	216	PHE	0	0.036	0.029	43.303	0.144	0.144	0.000	0.000	0.000	0.000
191	A	217	LYS	1	0.870	0.946	41.365	-7.406	-7.406	0.000	0.000	0.000	0.000
192	A	218	LEU	0	-0.034	-0.015	44.530	0.025	0.025	0.000	0.000	0.000	0.000
193	A	219	VAL	0	0.027	0.007	39.997	0.053	0.053	0.000	0.000	0.000	0.000
194	A	220	ASP	-1	-0.818	-0.890	43.441	6.834	6.834	0.000	0.000	0.000	0.000
195	A	221	ASN	0	-0.067	-0.039	45.256	-0.123	-0.123	0.000	0.000	0.000	0.000
196	A	222	LYS	1	0.848	0.911	43.356	-6.922	-6.922	0.000	0.000	0.000	0.000
197	A	223	PRO	0	-0.001	-0.012	44.175	0.100	0.100	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.010	0.022	38.090	0.120	0.120	0.000	0.000	0.000	0.000
199	A	225	THR	0	-0.017	-0.001	40.598	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	226	ARG	1	0.802	0.902	38.522	-7.443	-7.443	0.000	0.000	0.000	0.000
201	A	227	PRO	0	0.047	0.031	35.472	-0.187	-0.187	0.000	0.000	0.000	0.000
202	A	228	VAL	0	0.035	0.003	38.611	-0.060	-0.060	0.000	0.000	0.000	0.000
203	A	229	TRP	0	-0.071	-0.047	33.189	-0.130	-0.130	0.000	0.000	0.000	0.000
204	A	230	TYR	0	0.016	0.003	36.632	0.103	0.103	0.000	0.000	0.000	0.000
205	A	231	LEU	0	-0.009	-0.016	38.984	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	232	ASP	-1	-0.740	-0.846	40.268	7.214	7.214	0.000	0.000	0.000	0.000
207	A	233	VAL	0	0.030	0.008	39.525	0.210	0.210	0.000	0.000	0.000	0.000
208	A	234	ASN	0	-0.088	-0.042	39.021	0.019	0.019	0.000	0.000	0.000	0.000
209	A	235	GLN	0	-0.042	-0.026	35.706	0.370	0.370	0.000	0.000	0.000	0.000
210	A	236	GLN	0	0.018	0.019	34.620	0.320	0.320	0.000	0.000	0.000	0.000
211	A	237	GLY	0	0.032	0.023	35.433	0.247	0.247	0.000	0.000	0.000	0.000
212	A	238	GLU	-1	-0.748	-0.863	37.197	6.936	6.936	0.000	0.000	0.000	0.000
213	A	239	GLY	0	0.049	0.001	39.207	0.171	0.171	0.000	0.000	0.000	0.000
214	A	240	ILE	0	-0.043	-0.011	40.281	0.122	0.122	0.000	0.000	0.000	0.000
215	A	241	VAL	0	-0.040	0.006	35.993	0.091	0.091	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.769	-0.878	35.129	8.947	8.947	0.000	0.000	0.000	0.000
217	A	243	VAL	0	-0.008	-0.012	35.247	0.219	0.219	0.000	0.000	0.000	0.000
218	A	244	THR	0	-0.010	-0.028	36.794	0.144	0.144	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.007	0.007	31.209	0.121	0.121	0.000	0.000	0.000	0.000
220	A	246	HIS	0	0.034	0.005	30.601	-0.079	-0.079	0.000	0.000	0.000	0.000
221	A	247	LEU	0	-0.031	-0.001	34.093	0.038	0.038	0.000	0.000	0.000	0.000
222	A	248	VAL	0	0.013	-0.001	34.756	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	249	ASP	-1	-0.797	-0.891	29.772	10.630	10.630	0.000	0.000	0.000	0.000
224	A	250	LEU	0	0.005	0.013	32.926	0.099	0.099	0.000	0.000	0.000	0.000
225	A	251	VAL	0	0.006	0.011	34.833	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	252	GLN	0	-0.060	-0.038	31.293	-0.112	-0.112	0.000	0.000	0.000	0.000
227	A	253	TRP	0	0.018	0.005	27.857	-0.086	-0.086	0.000	0.000	0.000	0.000
228	A	254	GLU	-1	-0.758	-0.882	32.467	8.379	8.379	0.000	0.000	0.000	0.000
229	A	255	ALA	0	0.018	0.015	35.551	-0.083	-0.083	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.099	-0.047	34.869	-0.183	-0.183	0.000	0.000	0.000	0.000
231	A	257	PRO	0	0.051	0.025	32.210	0.333	0.333	0.000	0.000	0.000	0.000
232	A	258	ASP	-1	-0.879	-0.927	27.930	11.043	11.043	0.000	0.000	0.000	0.000
233	A	259	GLN	0	0.013	0.026	29.162	0.052	0.052	0.000	0.000	0.000	0.000
234	A	260	ILE	0	-0.015	-0.014	26.565	0.083	0.083	0.000	0.000	0.000	0.000
235	A	261	ILE	0	-0.024	-0.011	29.934	-0.345	-0.345	0.000	0.000	0.000	0.000
236	A	262	ASP	-1	-0.831	-0.914	31.260	9.856	9.856	0.000	0.000	0.000	0.000
237	A	263	TYR	0	-0.055	-0.064	30.710	-0.392	-0.392	0.000	0.000	0.000	0.000
238	A	264	ARG	1	0.858	0.935	29.677	-10.290	-10.290	0.000	0.000	0.000	0.000
239	A	265	LYS	1	0.824	0.902	34.818	-9.355	-9.355	0.000	0.000	0.000	0.000
240	A	266	ASP	-1	-0.825	-0.908	35.400	8.719	8.719	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.032	-0.008	36.267	-0.122	-0.122	0.000	0.000	0.000	0.000
242	A	268	GLU	-1	-0.847	-0.898	39.358	6.844	6.844	0.000	0.000	0.000	0.000
243	A	269	LEU	0	-0.014	-0.008	40.008	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	270	ILE	0	-0.061	-0.023	43.983	-0.120	-0.120	0.000	0.000	0.000	0.000
245	A	271	ASP	-1	-0.805	-0.908	46.923	6.151	6.151	0.000	0.000	0.000	0.000
246	A	272	ALA	0	0.023	0.019	45.156	0.181	0.181	0.000	0.000	0.000	0.000
247	A	273	ASN	0	-0.063	-0.015	46.995	-0.262	-0.262	0.000	0.000	0.000	0.000
248	A	274	ARG	1	0.886	0.916	45.133	-6.545	-6.545	0.000	0.000	0.000	0.000
249	A	275	TRP	0	-0.003	-0.001	47.441	-0.137	-0.137	0.000	0.000	0.000	0.000
250	A	276	THR	0	0.000	-0.004	47.975	0.113	0.113	0.000	0.000	0.000	0.000
251	A	277	THR	0	-0.038	-0.018	48.199	-0.094	-0.094	0.000	0.000	0.000	0.000
252	A	278	SER	0	-0.039	-0.028	49.860	0.066	0.066	0.000	0.000	0.000	0.000
253	A	279	ILE	0	-0.048	-0.020	47.990	0.053	0.053	0.000	0.000	0.000	0.000
254	A	280	SER	0	0.003	-0.021	51.501	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	281	PRO	0	0.084	0.030	52.347	0.142	0.142	0.000	0.000	0.000	0.000
256	A	282	GLU	-1	-0.869	-0.914	52.338	5.584	5.584	0.000	0.000	0.000	0.000
257	A	283	GLU	-1	-0.893	-0.938	50.723	5.992	5.992	0.000	0.000	0.000	0.000
258	A	284	PHE	0	0.024	-0.004	45.314	0.175	0.175	0.000	0.000	0.000	0.000
259	A	285	LYS	1	0.853	0.920	47.484	-6.008	-6.008	0.000	0.000	0.000	0.000
260	A	286	GLN	0	-0.047	0.008	47.911	0.116	0.116	0.000	0.000	0.000	0.000
261	A	287	VAL	0	-0.031	-0.015	43.596	0.125	0.125	0.000	0.000	0.000	0.000
262	A	288	THR	0	-0.006	-0.007	43.055	0.194	0.194	0.000	0.000	0.000	0.000
263	A	289	GLY	0	0.001	0.012	43.312	0.135	0.135	0.000	0.000	0.000	0.000
264	A	290	THR	0	-0.046	-0.034	43.995	-0.088	-0.088	0.000	0.000	0.000	0.000
265	A	291	ASP	-1	-0.848	-0.919	46.492	5.858	5.858	0.000	0.000	0.000	0.000
266	A	292	ALA	0	-0.037	0.007	49.178	0.103	0.103	0.000	0.000	0.000	0.000
267	A	293	TYR	0	0.016	-0.028	48.821	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	294	PRO	0	-0.018	-0.012	44.504	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	295	ASP	-1	-0.856	-0.924	46.552	6.125	6.125	0.000	0.000	0.000	0.000
270	A	296	PHE	0	-0.024	-0.014	41.264	-0.056	-0.056	0.000	0.000	0.000	0.000
271	A	297	LEU	0	0.025	0.006	43.801	0.070	0.070	0.000	0.000	0.000	0.000
272	A	298	LYS	1	0.873	0.934	46.415	-6.104	-6.104	0.000	0.000	0.000	0.000
273	A	299	LYS	1	0.742	0.861	43.367	-7.024	-7.024	0.000	0.000	0.000	0.000
274	A	300	ASP	-1	-0.829	-0.900	46.084	6.624	6.624	0.000	0.000	0.000	0.000
275	A	301	VAL	0	-0.054	-0.018	49.532	-0.043	-0.043	0.000	0.000	0.000	0.000
276	A	302	GLU	-1	-0.807	-0.892	52.409	5.524	5.524	0.000	0.000	0.000	0.000
277	A	303	ASN	0	-0.062	-0.039	55.998	-0.091	-0.091	0.000	0.000	0.000	0.000
278	A	304	ASP	-1	-0.836	-0.926	55.983	5.451	5.451	0.000	0.000	0.000	0.000
279	A	305	THR	0	-0.059	-0.007	54.386	0.045	0.045	0.000	0.000	0.000	0.000
280	A	306	LEU	0	0.009	0.016	46.684	0.013	0.013	0.000	0.000	0.000	0.000
281	A	307	LYS	1	0.797	0.895	50.495	-5.664	-5.664	0.000	0.000	0.000	0.000
282	A	308	VAL	0	0.065	0.030	44.143	0.084	0.084	0.000	0.000	0.000	0.000
283	A	309	TYR	0	0.021	0.015	45.104	-0.064	-0.064	0.000	0.000	0.000	0.000
284	A	310	CYS	0	0.003	-0.003	42.948	0.155	0.155	0.000	0.000	0.000	0.000
285	A	311	ASN	0	-0.017	-0.024	43.837	0.134	0.134	0.000	0.000	0.000	0.000
286	A	312	GLY	0	0.005	-0.009	44.552	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	313	ASP	-1	-0.882	-0.931	44.675	6.614	6.614	0.000	0.000	0.000	0.000
288	A	314	ILE	0	0.006	-0.005	40.216	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	315	VAL	0	0.016	0.018	44.399	0.026	0.026	0.000	0.000	0.000	0.000
290	A	316	TYR	0	0.021	-0.001	38.108	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	317	LYS	1	0.875	0.934	43.581	-6.780	-6.780	0.000	0.000	0.000	0.000
292	A	318	ILE	0	0.029	0.007	36.039	0.157	0.157	0.000	0.000	0.000	0.000
293	A	319	LYS	1	0.863	0.919	34.779	-9.059	-9.059	0.000	0.000	0.000	0.000
294	A	320	GLY	0	-0.037	-0.013	40.545	-0.079	-0.079	0.000	0.000	0.000	0.000
295	A	321	VAL	0	-0.031	-0.006	42.345	-0.222	-0.222	0.000	0.000	0.000	0.000
296	A	322	THR	0	-0.013	0.007	43.526	0.115	0.115	0.000	0.000	0.000	0.000
297	A	323	ALA	0	-0.012	-0.004	41.948	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	324	LYS	1	0.838	0.913	43.889	-6.647	-6.647	0.000	0.000	0.000	0.000
299	A	325	VAL	0	-0.021	-0.010	39.791	0.059	0.059	0.000	0.000	0.000	0.000
300	A	326	SER	0	0.034	0.004	43.085	-0.081	-0.081	0.000	0.000	0.000	0.000
301	A	327	VAL	0	0.000	-0.001	40.451	0.103	0.103	0.000	0.000	0.000	0.000
302	A	328	ILE	0	0.011	0.010	43.847	-0.089	-0.089	0.000	0.000	0.000	0.000
303	A	329	TRP	0	-0.002	0.000	38.955	0.102	0.102	0.000	0.000	0.000	0.000
304	A	330	ASN	0	0.027	0.031	45.640	-0.163	-0.163	0.000	0.000	0.000	0.000
305	A	331	TYR	0	0.081	0.003	47.131	0.195	0.195	0.000	0.000	0.000	0.000
306	A	332	THR	0	-0.040	-0.043	47.710	0.109	0.109	0.000	0.000	0.000	0.000
307	A	333	PHE	0	0.000	0.023	45.760	-0.083	-0.083	0.000	0.000	0.000	0.000
308	A	334	PRO	0	0.005	0.006	50.993	-0.025	-0.025	0.000	0.000	0.000	0.000
309	A	335	LYS	1	0.988	0.970	51.865	-5.855	-5.855	0.000	0.000	0.000	0.000
310	A	336	GLY	0	0.009	0.010	52.598	-0.085	-0.085	0.000	0.000	0.000	0.000
311	A	337	GLY	0	0.028	0.018	51.299	-0.083	-0.083	0.000	0.000	0.000	0.000
312	A	338	GLY	0	0.012	-0.001	47.296	0.069	0.069	0.000	0.000	0.000	0.000
313	A	339	ASP	-1	-0.803	-0.893	42.405	7.135	7.135	0.000	0.000	0.000	0.000
314	A	340	THR	0	-0.031	-0.009	45.213	-0.033	-0.033	0.000	0.000	0.000	0.000
315	A	341	HIS	0	-0.017	-0.028	41.279	0.151	0.151	0.000	0.000	0.000	0.000
316	A	342	PHE	0	-0.008	0.006	44.801	-0.093	-0.093	0.000	0.000	0.000	0.000
317	A	343	SER	0	0.031	0.001	42.985	0.144	0.144	0.000	0.000	0.000	0.000
318	A	344	VAL	0	-0.002	0.010	45.042	-0.086	-0.086	0.000	0.000	0.000	0.000
319	A	345	MET	0	-0.038	-0.003	39.774	0.151	0.151	0.000	0.000	0.000	0.000
320	A	346	LYS	1	0.893	0.958	44.663	-6.342	-6.342	0.000	0.000	0.000	0.000
321	A	347	GLY	0	0.064	0.028	46.724	0.112	0.112	0.000	0.000	0.000	0.000
322	A	348	SER	0	-0.089	-0.062	47.326	-0.121	-0.121	0.000	0.000	0.000	0.000
323	A	349	LYS	1	0.803	0.917	49.211	-6.578	-6.578	0.000	0.000	0.000	0.000
324	A	350	ALA	0	-0.014	-0.012	48.351	-0.136	-0.136	0.000	0.000	0.000	0.000
325	A	351	ASP	-1	-0.849	-0.916	48.050	6.490	6.490	0.000	0.000	0.000	0.000
326	A	352	LEU	0	-0.056	-0.018	42.214	-0.042	-0.042	0.000	0.000	0.000	0.000
327	A	353	VAL	0	0.000	-0.012	45.431	0.049	0.049	0.000	0.000	0.000	0.000
328	A	354	ILE	0	0.022	0.024	41.327	0.005	0.005	0.000	0.000	0.000	0.000
329	A	355	ARG	1	0.816	0.882	44.999	-6.305	-6.305	0.000	0.000	0.000	0.000
330	A	356	GLN	0	0.031	0.013	42.223	0.184	0.184	0.000	0.000	0.000	0.000
331	A	357	GLY	0	0.048	0.011	46.464	0.011	0.011	0.000	0.000	0.000	0.000
332	A	358	LYS	1	0.862	0.919	49.650	-5.712	-5.712	0.000	0.000	0.000	0.000
333	A	359	GLU	-1	-0.913	-0.956	52.184	5.675	5.675	0.000	0.000	0.000	0.000
334	A	360	GLN	0	0.038	0.030	47.719	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	361	ASN	0	-0.057	-0.039	47.688	0.011	0.011	0.000	0.000	0.000	0.000
336	A	362	TYR	0	-0.062	-0.033	46.016	0.010	0.010	0.000	0.000	0.000	0.000
337	A	363	GLN	0	-0.021	-0.001	42.349	0.281	0.281	0.000	0.000	0.000	0.000
338	A	364	PRO	0	-0.027	-0.004	40.120	-0.158	-0.158	0.000	0.000	0.000	0.000
339	A	365	GLU	-1	-0.820	-0.907	43.067	7.014	7.014	0.000	0.000	0.000	0.000
340	A	366	LEU	0	0.020	0.012	41.082	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	367	PHE	0	-0.036	-0.026	44.691	-0.104	-0.104	0.000	0.000	0.000	0.000
342	A	368	VAL	0	0.029	0.017	46.061	0.115	0.115	0.000	0.000	0.000	0.000
343	A	369	GLU	-1	-0.831	-0.905	48.528	6.003	6.003	0.000	0.000	0.000	0.000
344	A	370	ALA	0	-0.008	0.004	51.508	0.062	0.062	0.000	0.000	0.000	0.000
345	A	371	VAL	0	0.023	0.022	52.149	-0.098	-0.098	0.000	0.000	0.000	0.000
346	A	372	LYS	1	0.961	0.966	54.753	-5.467	-5.467	0.000	0.000	0.000	0.000
347	A	373	GLY	0	-0.026	-0.025	58.497	0.022	0.022	0.000	0.000	0.000	0.000
348	A	374	VAL	0	-0.010	0.009	54.823	-0.049	-0.049	0.000	0.000	0.000	0.000
349	A	375	ASP	-1	-0.870	-0.942	58.163	5.319	5.319	0.000	0.000	0.000	0.000
350	A	376	LEU	0	0.038	-0.002	56.508	0.101	0.101	0.000	0.000	0.000	0.000
351	A	377	ALA	0	-0.009	0.006	57.284	0.060	0.060	0.000	0.000	0.000	0.000
352	A	378	ALA	0	-0.046	-0.031	56.739	0.071	0.071	0.000	0.000	0.000	0.000
353	A	379	TYR	0	-0.019	-0.018	48.953	0.064	0.064	0.000	0.000	0.000	0.000
354	A	380	GLU	-1	-0.763	-0.863	52.422	5.832	5.832	0.000	0.000	0.000	0.000
355	A	381	LYS	1	0.916	0.956	52.787	-5.565	-5.565	0.000	0.000	0.000	0.000
356	A	382	ASP	-1	-0.864	-0.927	49.713	6.377	6.377	0.000	0.000	0.000	0.000
357	A	383	LEU	0	-0.033	0.004	47.680	0.195	0.195	0.000	0.000	0.000	0.000
358	A	384	THR	0	-0.018	-0.031	47.688	0.132	0.132	0.000	0.000	0.000	0.000
359	A	385	ALA	0	0.008	0.012	47.905	0.095	0.095	0.000	0.000	0.000	0.000
360	A	386	SER	0	-0.036	-0.037	44.284	0.192	0.192	0.000	0.000	0.000	0.000
361	A	387	MET	0	-0.004	-0.005	43.167	0.216	0.216	0.000	0.000	0.000	0.000
362	A	388	GLU	-1	-0.948	-0.943	43.300	6.940	6.940	0.000	0.000	0.000	0.000
363	A	389	LYS	1	0.742	0.843	36.123	-8.526	-8.526	0.000	0.000	0.000	0.000
364	A	390	VAL	0	0.018	0.001	38.826	0.221	0.221	0.000	0.000	0.000	0.000
365	A	391	SER	0	-0.023	-0.023	38.758	0.117	0.117	0.000	0.000	0.000	0.000
366	A	392	ALA	0	-0.065	-0.031	37.523	0.089	0.089	0.000	0.000	0.000	0.000
367	A	393	GLU	-1	-0.875	-0.904	33.458	9.473	9.473	0.000	0.000	0.000	0.000
368	A	394	TYR	0	-0.033	-0.024	33.286	0.304	0.304	0.000	0.000	0.000	0.000
369	A	395	PRO	0	0.037	0.020	35.895	-0.286	-0.286	0.000	0.000	0.000	0.000
370	A	396	GLY	0	-0.039	-0.025	38.930	0.061	0.061	0.000	0.000	0.000	0.000
371	A	397	VAL	0	-0.036	-0.009	39.404	-0.171	-0.171	0.000	0.000	0.000	0.000
372	A	398	ALA	0	0.023	0.028	42.343	-0.015	-0.015	0.000	0.000	0.000	0.000
373	A	399	LEU	0	-0.007	-0.007	45.896	0.033	0.033	0.000	0.000	0.000	0.000
374	A	400	ASN	0	-0.023	-0.010	48.518	-0.213	-0.213	0.000	0.000	0.000	0.000
375	A	401	LYS	1	0.818	0.902	51.700	-5.599	-5.599	0.000	0.000	0.000	0.000
376	A	402	VAL	0	-0.021	-0.019	53.001	-0.054	-0.054	0.000	0.000	0.000	0.000
377	A	403	GLY	0	0.025	0.009	55.656	-0.075	-0.075	0.000	0.000	0.000	0.000
378	A	404	ASP	-1	-0.985	-0.982	56.911	5.323	5.323	0.000	0.000	0.000	0.000
379	A	405	GLY	0	0.012	-0.001	55.853	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	406	VAL	0	-0.001	0.011	52.762	0.103	0.103	0.000	0.000	0.000	0.000
381	A	407	TRP	0	-0.040	-0.031	50.228	-0.097	-0.097	0.000	0.000	0.000	0.000
382	A	408	GLN	0	-0.008	0.005	47.494	-0.023	-0.023	0.000	0.000	0.000	0.000
383	A	409	VAL	0	-0.006	-0.021	42.578	-0.023	-0.023	0.000	0.000	0.000	0.000
384	A	410	GLU	-1	-0.933	-0.952	44.958	6.579	6.579	0.000	0.000	0.000	0.000
385	A	411	ILE	0	0.031	0.001	39.798	0.167	0.167	0.000	0.000	0.000	0.000
386	A	412	PRO	0	-0.021	-0.005	40.288	-0.047	-0.047	0.000	0.000	0.000	0.000
387	A	413	ALA	0	0.063	0.013	40.336	0.169	0.169	0.000	0.000	0.000	0.000
388	A	414	LYS	1	0.884	0.959	34.537	-8.600	-8.600	0.000	0.000	0.000	0.000
389	A	415	TYR	0	0.015	-0.028	34.653	0.369	0.369	0.000	0.000	0.000	0.000
390	A	416	ARG	1	0.811	0.929	35.687	-7.338	-7.338	0.000	0.000	0.000	0.000
391	A	417	VAL	0	0.006	-0.006	31.444	-0.074	-0.074	0.000	0.000	0.000	0.000
392	A	418	GLY	0	0.010	0.016	33.724	0.057	0.057	0.000	0.000	0.000	0.000
393	A	419	HIS	0	0.080	0.034	31.905	0.380	0.380	0.000	0.000	0.000	0.000
394	A	420	GLU	-1	-0.789	-0.893	30.067	9.695	9.695	0.000	0.000	0.000	0.000
395	A	421	ALA	0	0.039	0.026	28.327	0.412	0.412	0.000	0.000	0.000	0.000
396	A	422	HIS	0	0.006	0.017	27.626	0.340	0.340	0.000	0.000	0.000	0.000
397	A	423	PHE	0	0.049	-0.005	24.612	0.311	0.311	0.000	0.000	0.000	0.000
398	A	424	GLY	0	0.011	0.002	23.982	0.476	0.476	0.000	0.000	0.000	0.000
399	A	425	GLN	0	0.047	0.022	22.665	0.498	0.498	0.000	0.000	0.000	0.000
400	A	426	VAL	0	-0.016	0.006	22.263	0.518	0.518	0.000	0.000	0.000	0.000
401	A	427	THR	0	-0.034	-0.018	19.235	0.671	0.671	0.000	0.000	0.000	0.000
402	A	428	GLU	-1	-0.861	-0.924	18.274	13.926	13.926	0.000	0.000	0.000	0.000
403	A	429	HIS	0	0.019	0.020	17.400	0.970	0.970	0.000	0.000	0.000	0.000
404	A	430	PHE	0	0.001	-0.013	15.567	0.917	0.917	0.000	0.000	0.000	0.000
405	A	431	LEU	0	-0.010	-0.021	13.886	1.243	1.243	0.000	0.000	0.000	0.000
406	A	432	ASP	-1	-0.835	-0.908	12.564	20.431	20.431	0.000	0.000	0.000	0.000
407	A	433	TYR	0	-0.014	-0.010	12.595	1.146	1.146	0.000	0.000	0.000	0.000
408	A	434	LEU	0	-0.056	-0.031	10.221	0.944	0.944	0.000	0.000	0.000	0.000
409	A	435	LYS	1	0.736	0.866	8.167	-19.841	-19.841	0.000	0.000	0.000	0.000
410	A	436	GLU	-1	-0.952	-0.966	8.262	24.238	24.238	0.000	0.000	0.000	0.000
411	A	437	GLY	0	-0.012	0.009	10.424	1.061	1.061	0.000	0.000	0.000	0.000
412	A	438	LYS	1	0.795	0.885	11.123	-18.294	-18.294	0.000	0.000	0.000	0.000
413	A	439	LEU	0	0.030	0.023	14.608	-0.257	-0.257	0.000	0.000	0.000	0.000
414	A	440	PRO	0	0.047	0.013	17.930	0.088	0.088	0.000	0.000	0.000	0.000
415	A	441	ASP	-1	-0.875	-0.943	20.587	14.443	14.443	0.000	0.000	0.000	0.000
416	A	442	TRP	0	0.017	0.015	22.762	-0.093	-0.093	0.000	0.000	0.000	0.000
417	A	443	GLU	-1	-0.746	-0.835	22.125	12.350	12.350	0.000	0.000	0.000	0.000
418	A	444	VAL	0	0.016	0.007	20.590	-0.328	-0.328	0.000	0.000	0.000	0.000
419	A	445	PRO	0	-0.032	-0.011	23.810	-0.436	-0.436	0.000	0.000	0.000	0.000
420	A	446	ASN	0	0.089	0.044	27.023	-0.438	-0.438	0.000	0.000	0.000	0.000
421	A	447	MET	0	-0.012	0.007	22.036	-0.436	-0.436	0.000	0.000	0.000	0.000
422	A	448	LEU	0	-0.013	-0.004	26.089	-0.361	-0.361	0.000	0.000	0.000	0.000
423	A	449	ALA	0	0.008	0.003	29.094	-0.393	-0.393	0.000	0.000	0.000	0.000
424	A	450	LYS	1	0.804	0.900	27.796	-11.245	-11.245	0.000	0.000	0.000	0.000
425	A	451	TYR	0	0.001	-0.049	27.622	-0.413	-0.413	0.000	0.000	0.000	0.000
426	A	452	TYR	0	0.004	0.028	32.503	-0.260	-0.260	0.000	0.000	0.000	0.000
427	A	453	THR	0	0.003	-0.002	34.624	-0.362	-0.362	0.000	0.000	0.000	0.000
428	A	454	THR	0	0.019	0.001	34.571	-0.227	-0.227	0.000	0.000	0.000	0.000
429	A	455	THR	0	-0.062	-0.047	34.088	-0.257	-0.257	0.000	0.000	0.000	0.000
430	A	456	SER	0	0.023	0.005	37.165	-0.221	-0.221	0.000	0.000	0.000	0.000
431	A	457	ALA	0	0.019	0.005	39.772	-0.243	-0.243	0.000	0.000	0.000	0.000
432	A	458	LEU	0	-0.051	-0.016	39.198	-0.227	-0.227	0.000	0.000	0.000	0.000
433	A	459	ASP	-1	-0.853	-0.903	40.670	7.488	7.488	0.000	0.000	0.000	0.000
434	A	460	MET	0	-0.042	-0.003	43.270	-0.152	-0.152	0.000	0.000	0.000	0.000
435	A	461	ALA	0	-0.021	-0.018	45.172	-0.181	-0.181	0.000	0.000	0.000	0.000
436	A	462	LYS	1	0.826	0.903	42.150	-7.342	-7.342	0.000	0.000	0.000	0.000
437	A	463	ALA	0	-0.016	0.012	47.276	-0.118	-0.118	0.000	0.000	0.000	0.000
438	A	464	LYS	1	0.786	0.877	49.354	-6.383	-6.383	0.000	0.000	0.000	0.000
439	A	465	THR	0	-0.090	-0.033	49.953	-0.130	-0.130	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLU)