FMO DATABASE

FMODB ID: 2N6JR

Calculation Name: 3OH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OH8

Chain ID: A

ChEMBL ID:

UniProt ID:

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	464
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8478386.011742
FMO2-HF: Nuclear repulsion	8301809.177631
FMO2-HF: Total energy	-176576.83411
FMO2-MP2: Total energy	-177099.27645

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-22.327	-26.042	36.776	-14.18	-18.882	-0.075

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.030

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	4	THR	0	0.039	0.036	3.787	0.695	2.607	-0.029	-1.058	-0.825	0.000
4	A	5	THR	0	-0.012	0.000	6.491	-0.310	-0.310	0.000	0.000	0.000	0.000
5	A	6	SER	0	0.030	0.002	9.907	0.209	0.209	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.011	0.009	13.313	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.024	0.003	16.220	0.013	0.013	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.019	0.008	18.756	0.005	0.005	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.029	0.010	21.794	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.043	-0.005	24.795	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.065	0.042	25.027	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.851	0.896	21.622	-0.191	-0.191	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.973	-0.981	24.002	0.182	0.182	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.039	0.017	26.329	0.011	0.011	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.004	-0.003	20.367	0.020	0.020	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.011	0.020	18.592	0.045	0.045	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.813	-0.899	22.325	0.251	0.251	0.000	0.000	0.000	0.000
18	A	19	TRP	0	0.052	0.034	19.557	0.026	0.026	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.076	-0.066	17.256	0.072	0.072	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.105	-0.062	20.983	0.022	0.022	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.808	0.917	23.386	-0.239	-0.239	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.804	0.878	23.965	-0.184	-0.184	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.043	0.022	24.517	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.042	0.031	20.627	0.021	0.021	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.020	-0.020	16.914	0.039	0.039	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.054	-0.029	18.348	0.041	0.041	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.779	0.871	20.419	-0.284	-0.284	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.022	0.017	15.765	0.017	0.017	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.079	-0.050	15.495	0.114	0.114	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.021	0.016	12.947	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.043	-0.008	16.278	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.015	0.032	13.282	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.006	-0.001	11.505	0.022	0.022	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.011	0.022	15.810	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.017	-0.031	13.638	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.007	-0.023	17.490	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.038	0.059	18.890	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.056	-0.053	20.689	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.062	-0.033	22.835	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.045	0.011	22.537	0.031	0.031	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.020	0.001	20.855	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.864	-0.926	22.833	0.251	0.251	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.833	0.883	23.664	-0.287	-0.287	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.018	0.009	18.366	0.025	0.025	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.030	-0.008	18.876	0.045	0.045	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.843	-0.912	19.780	0.331	0.331	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.058	0.033	21.206	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.035	-0.036	19.602	0.039	0.039	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.042	-0.020	17.952	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.022	-0.006	18.790	0.035	0.035	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.049	0.012	16.020	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.043	-0.018	19.361	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.022	0.005	15.400	0.045	0.045	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.020	0.013	18.351	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.015	-0.002	21.553	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.001	0.002	24.237	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.009	0.011	19.396	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.939	0.953	20.370	-0.266	-0.266	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.009	0.004	10.976	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.016	-0.003	17.230	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.021	0.027	14.544	0.036	0.036	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.964	0.964	15.206	-0.539	-0.539	0.000	0.000	0.000	0.000
63	A	64	HIS	1	0.872	0.967	15.282	-0.526	-0.526	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.846	-0.892	14.795	0.530	0.530	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.062	0.023	16.865	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.068	-0.055	17.029	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.006	0.009	15.129	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.027	-0.009	16.001	0.047	0.047	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.016	0.011	18.760	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.018	0.001	20.949	0.031	0.031	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.047	0.016	22.578	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.037	-0.020	20.096	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.755	0.845	14.356	-0.391	-0.391	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.003	0.022	15.273	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.022	-0.001	11.072	0.117	0.117	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.853	-0.899	11.185	0.840	0.840	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.004	-0.007	10.628	0.222	0.222	0.000	0.000	0.000	0.000
78	A	79	CYS	0	-0.057	-0.021	11.063	-0.176	-0.176	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.002	0.006	11.977	0.017	0.017	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.008	0.008	14.648	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.006	-0.029	14.026	0.088	0.088	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.005	0.010	14.720	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.049	0.019	12.872	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.960	0.963	11.636	0.124	0.124	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.024	0.019	8.621	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.026	0.017	8.128	0.351	0.351	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.036	-0.002	9.876	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.060	-0.042	8.142	0.038	0.038	0.000	0.000	0.000	0.000
89	A	90	TRP	0	0.071	0.051	5.999	0.419	0.419	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.923	0.943	6.145	-1.519	-1.519	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.054	-0.031	6.258	0.869	0.869	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.019	0.015	8.011	-0.383	-0.383	0.000	0.000	0.000	0.000
93	A	94	HIS	1	0.771	0.875	9.848	-1.026	-1.026	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.067	0.026	12.532	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.001	0.001	14.712	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.001	-0.007	18.054	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.789	-0.863	20.490	0.165	0.165	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.028	-0.034	21.671	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.770	-0.860	24.059	0.065	0.065	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.004	0.007	27.566	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.024	0.002	25.339	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.017	-0.034	19.703	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.053	-0.014	17.065	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.005	-0.006	13.657	0.009	0.009	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.028	-0.023	10.593	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.804	-0.899	8.386	1.110	1.110	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.028	0.002	5.992	0.058	0.058	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.018	-0.018	2.328	-1.049	-0.202	0.643	-0.484	-1.007	-0.002
109	A	110	SER	0	0.045	0.034	2.196	1.919	2.202	5.598	-2.656	-3.226	-0.022
110	A	111	THR	0	0.038	-0.026	1.763	-1.095	-5.327	11.332	-2.851	-4.248	0.010
111	A	112	ARG	1	0.963	0.977	2.200	-1.815	-4.763	6.109	-0.766	-2.395	-0.023
112	A	113	LEU	0	-0.062	-0.009	3.261	-1.607	-0.717	0.027	-0.377	-0.540	0.002
113	A	114	PRO	0	0.077	0.045	1.788	-8.342	-13.318	10.399	-3.066	-2.357	-0.031
114	A	115	ALA	0	0.132	0.081	4.108	1.792	2.076	0.001	-0.080	-0.206	0.000
115	A	116	SER	0	0.061	0.028	4.851	0.598	0.673	-0.001	-0.006	-0.068	0.000
116	A	117	THR	0	-0.124	-0.075	5.394	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.060	-0.043	2.601	-1.032	-0.554	1.948	-0.851	-1.574	0.012
118	A	119	THR	0	0.048	0.032	6.657	-0.118	-0.118	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.084	0.049	9.494	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.042	-0.026	9.135	0.043	0.043	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.020	-0.030	5.814	-0.135	-0.135	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.062	0.049	10.949	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	124	TYR	0	0.013	0.012	14.154	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.886	0.947	10.923	-1.003	-1.003	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.021	0.011	12.260	-0.112	-0.112	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.026	-0.011	16.092	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	128	GLN	0	0.007	-0.007	18.484	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.021	-0.004	18.136	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.024	-0.007	20.077	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.826	-0.917	22.098	0.160	0.160	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.752	-0.832	23.182	0.280	0.280	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.027	-0.008	22.624	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.874	0.918	25.467	-0.191	-0.191	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.033	-0.004	27.890	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.013	-0.009	27.219	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.018	0.006	30.219	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.987	1.005	29.361	-0.162	-0.162	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.009	0.005	33.187	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.081	-0.042	34.601	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.073	-0.050	36.374	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.059	-0.026	37.905	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.012	-0.006	36.490	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.873	-0.918	40.725	0.105	0.105	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.005	0.000	37.841	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.076	-0.051	37.418	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.076	-0.039	35.904	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.035	0.026	37.579	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.036	-0.022	37.758	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.001	-0.005	36.889	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.020	0.019	37.914	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.003	-0.002	34.407	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.027	0.024	38.068	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.048	0.007	36.704	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.002	-0.008	33.334	0.005	0.005	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.788	0.858	31.152	-0.164	-0.164	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.001	0.015	30.744	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.012	-0.018	26.571	0.010	0.010	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.081	0.045	28.908	0.014	0.014	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.061	0.039	30.856	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.899	0.967	24.244	-0.307	-0.307	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.008	0.003	26.448	0.015	0.015	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.059	0.027	27.434	0.008	0.008	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.029	-0.024	29.788	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.056	-0.026	24.887	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.024	0.020	26.803	0.010	0.010	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.059	0.020	27.877	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.023	-0.006	28.199	0.012	0.012	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.047	-0.018	23.895	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.029	-0.012	27.008	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.031	-0.010	30.134	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.034	0.035	31.853	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.830	-0.906	33.126	0.203	0.203	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.042	-0.015	32.601	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.005	0.009	35.359	0.004	0.004	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.019	0.011	31.181	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.043	0.026	36.831	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.051	-0.037	35.748	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.937	0.970	38.415	-0.129	-0.129	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.848	0.901	35.950	-0.154	-0.154	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.851	-0.898	35.975	0.161	0.161	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.063	0.040	36.398	0.012	0.012	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.950	0.969	29.510	-0.231	-0.231	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.065	0.015	34.966	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.013	0.015	35.891	0.009	0.009	0.000	0.000	0.000	0.000
185	A	186	LYN	0	-0.087	-0.012	31.928	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.846	0.897	38.069	-0.119	-0.119	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.050	-0.020	41.131	0.005	0.005	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.046	0.012	41.370	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.846	-0.930	44.241	0.090	0.090	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.059	-0.045	44.610	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.023	-0.004	47.280	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.062	-0.024	50.171	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.030	0.008	48.144	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.023	0.008	48.497	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.049	0.005	50.078	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.868	-0.919	49.159	0.092	0.092	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.068	-0.026	44.130	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.014	-0.012	44.798	0.007	0.007	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.852	-0.913	46.175	0.091	0.091	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.020	-0.009	44.625	0.006	0.006	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.052	-0.019	42.755	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.750	-0.856	42.494	0.106	0.106	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.049	-0.032	41.002	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.014	-0.002	41.853	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.002	-0.011	37.247	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	HIS	0	0.004	0.004	39.889	0.010	0.010	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.037	0.005	34.800	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.091	-0.030	38.546	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.044	0.016	38.754	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.910	-0.975	36.877	0.130	0.130	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.009	0.013	38.447	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.027	-0.013	39.678	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.045	0.020	36.388	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.019	0.010	41.286	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.848	0.889	41.897	-0.069	-0.069	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.012	0.016	45.214	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.028	-0.007	47.835	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.792	-0.901	51.325	0.055	0.055	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.001	0.004	51.617	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.076	-0.046	47.249	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.846	0.928	50.806	-0.053	-0.053	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.780	-0.875	52.555	0.063	0.063	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.037	0.016	48.641	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.007	0.013	47.125	0.005	0.005	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.891	0.932	49.045	-0.058	-0.058	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.941	-0.971	50.592	0.071	0.071	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.088	-0.059	45.152	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.870	0.943	40.336	-0.101	-0.101	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.015	0.031	47.030	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.013	-0.002	50.453	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.011	0.003	46.958	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.031	-0.031	47.106	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.855	0.921	48.418	-0.065	-0.065	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.037	-0.014	50.746	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.001	-0.003	45.328	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.015	0.005	48.850	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.797	-0.885	50.658	0.066	0.066	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.031	0.024	49.083	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.016	-0.021	47.490	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.049	-0.015	50.234	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.962	-0.981	53.839	0.069	0.069	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.030	0.010	49.660	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.014	-0.023	52.220	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.063	-0.037	44.811	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.030	0.000	45.505	0.003	0.003	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.027	0.016	46.877	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.005	-0.010	43.775	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	MET	0	-0.020	0.005	44.963	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.008	0.001	39.885	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	SER	0	0.024	0.002	41.913	0.006	0.006	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.042	-0.020	39.691	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.003	-0.035	41.413	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.033	-0.031	41.291	0.006	0.006	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.035	0.027	40.886	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	256	GLY	0	-0.001	-0.003	43.415	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	257	PHE	0	0.044	0.011	45.304	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	258	TYR	0	-0.010	-0.031	45.102	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.042	0.032	48.466	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	260	HIS	0	-0.129	-0.077	46.208	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.866	-0.944	46.147	0.052	0.052	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.773	0.863	48.015	-0.056	-0.056	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.006	0.009	49.033	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.902	-0.966	47.477	0.046	0.046	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.837	-0.877	48.882	0.050	0.050	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.024	-0.020	45.828	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.031	-0.007	45.544	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	THR	0	0.014	0.002	45.843	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.809	-0.914	44.404	0.077	0.077	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.932	-0.966	48.532	0.054	0.054	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.068	-0.017	50.177	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.924	-0.960	52.082	0.047	0.047	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.024	-0.009	51.723	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.018	-0.005	51.550	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.922	-0.963	52.562	0.048	0.048	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.773	-0.861	50.035	0.059	0.059	0.000	0.000	0.000	0.000
276	A	277	PHE	0	0.007	-0.015	49.923	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.020	-0.001	44.970	0.003	0.003	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.056	0.030	49.056	0.003	0.003	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.926	-0.952	50.687	0.055	0.055	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.006	-0.001	47.762	0.002	0.002	0.000	0.000	0.000	0.000
281	A	282	CYS	0	-0.055	-0.031	46.731	0.004	0.004	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.904	0.959	48.759	-0.055	-0.055	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.907	-0.950	52.069	0.062	0.062	0.000	0.000	0.000	0.000
284	A	285	TRP	0	-0.097	-0.057	41.724	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.733	-0.809	47.242	0.081	0.081	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.026	0.019	49.799	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.019	-0.006	50.716	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.057	-0.051	48.020	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.030	0.018	51.164	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	PRO	0	0.025	0.014	53.722	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.008	0.002	50.694	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	SER	0	0.018	0.004	52.607	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.949	-0.969	53.821	0.058	0.058	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.084	-0.032	55.108	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	GLY	0	-0.033	-0.022	55.626	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.763	0.883	50.126	-0.076	-0.076	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.826	0.917	42.825	-0.099	-0.099	0.000	0.000	0.000	0.000
298	A	299	VAL	0	0.017	0.005	47.416	0.004	0.004	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.005	0.009	43.836	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.016	0.000	44.645	0.004	0.004	0.000	0.000	0.000	0.000
301	A	302	ILE	0	-0.003	-0.003	38.094	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.843	0.873	41.000	-0.071	-0.071	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.053	-0.016	35.986	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.038	0.027	37.382	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	306	VAL	0	-0.032	-0.036	33.077	0.006	0.006	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.002	0.002	31.167	0.003	0.003	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.073	-0.030	27.955	0.004	0.004	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.022	-0.008	24.593	0.016	0.016	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.023	-0.001	21.672	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.833	0.923	19.442	-0.424	-0.424	0.000	0.000	0.000	0.000
311	A	312	GLY	0	-0.040	-0.022	23.330	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.011	0.004	27.025	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	314	MET	0	0.070	0.024	29.751	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	LEU	0	0.016	0.031	24.784	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.017	0.012	24.643	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	317	LEU	0	-0.013	0.004	26.254	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	318	LEU	0	0.037	0.010	29.652	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.938	0.974	20.366	-0.219	-0.219	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.033	-0.030	26.974	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.082	-0.009	27.827	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	322	PHE	0	-0.022	-0.036	28.351	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	323	SER	0	-0.005	0.003	26.572	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	324	THR	0	-0.072	-0.032	28.971	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	325	GLY	0	-0.008	-0.011	31.562	0.009	0.009	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.028	0.009	34.075	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.050	0.034	34.067	0.005	0.005	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.052	-0.015	34.826	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	329	LYS	1	0.831	0.915	36.697	-0.031	-0.031	0.000	0.000	0.000	0.000
329	A	330	PHE	0	0.025	0.006	39.032	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	331	GLY	0	0.017	0.011	41.693	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	ASP	-1	-0.787	-0.887	44.812	0.032	0.032	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.096	-0.036	41.712	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.021	-0.047	41.832	0.004	0.004	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.014	0.007	41.948	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	TRP	0	-0.041	-0.027	40.673	0.004	0.004	0.000	0.000	0.000	0.000
336	A	337	PHE	0	0.020	0.000	32.855	0.004	0.004	0.000	0.000	0.000	0.000
337	A	338	SER	0	0.085	0.047	37.711	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	TRP	0	-0.100	-0.043	30.313	0.011	0.011	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.055	0.028	32.501	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	341	ALA	0	0.047	0.029	27.453	0.008	0.008	0.000	0.000	0.000	0.000
341	A	342	ILE	0	-0.011	-0.015	25.736	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.806	-0.890	24.175	0.284	0.284	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.737	-0.865	27.646	0.152	0.152	0.000	0.000	0.000	0.000
344	A	345	LEU	0	-0.011	0.008	30.930	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	346	THR	0	-0.030	-0.044	29.033	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.733	-0.834	29.671	0.187	0.187	0.000	0.000	0.000	0.000
347	A	348	ILE	0	-0.004	0.014	32.148	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	349	TYR	0	0.026	-0.002	34.510	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	350	TYR	0	0.003	-0.007	30.849	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	351	ARG	1	0.832	0.897	34.875	-0.108	-0.108	0.000	0.000	0.000	0.000
351	A	352	ALA	0	0.013	0.010	37.131	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.032	-0.019	36.131	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.016	-0.008	37.151	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.714	-0.827	40.032	0.091	0.091	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.015	-0.021	41.990	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	357	GLN	0	-0.063	-0.042	43.381	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	358	ILE	0	-0.038	-0.007	40.556	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	359	SER	0	-0.037	-0.021	44.746	0.000	0.000	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.047	0.025	47.401	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	361	PRO	0	-0.017	-0.010	46.498	0.005	0.005	0.000	0.000	0.000	0.000
361	A	362	ILE	0	0.023	0.007	40.978	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	363	ASN	0	0.004	0.024	42.061	0.004	0.004	0.000	0.000	0.000	0.000
363	A	364	ALA	0	-0.018	-0.011	36.937	0.002	0.002	0.000	0.000	0.000	0.000
364	A	365	VAL	0	-0.027	-0.043	36.659	0.005	0.005	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.010	-0.003	33.521	0.000	0.000	0.000	0.000	0.000	0.000
366	A	367	PRO	0	0.034	0.004	35.166	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	368	ASN	0	-0.047	-0.008	34.944	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	369	PRO	0	0.025	0.039	36.201	0.005	0.005	0.000	0.000	0.000	0.000
369	A	370	VAL	0	-0.010	-0.010	34.482	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	371	SER	0	0.055	0.013	37.760	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	ASN	0	0.083	0.032	37.599	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.032	0.011	37.072	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	ASP	-1	-0.860	-0.898	35.785	0.046	0.046	0.000	0.000	0.000	0.000
374	A	375	MET	0	-0.007	0.005	32.692	0.003	0.003	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.038	-0.037	32.091	0.005	0.005	0.000	0.000	0.000	0.000
376	A	377	LYS	1	0.812	0.897	32.110	-0.042	-0.042	0.000	0.000	0.000	0.000
377	A	378	ILE	0	0.007	0.007	28.559	0.000	0.000	0.000	0.000	0.000	0.000
378	A	379	LEU	0	-0.051	-0.018	27.111	0.008	0.008	0.000	0.000	0.000	0.000
379	A	380	ALA	0	-0.043	-0.004	27.030	0.004	0.004	0.000	0.000	0.000	0.000
380	A	381	THR	0	-0.047	-0.019	25.461	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	403	GLN	0	-0.079	-0.056	34.238	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	404	GLY	0	0.031	0.015	35.743	0.005	0.005	0.000	0.000	0.000	0.000
383	A	405	ALA	0	0.016	-0.007	33.496	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	406	GLU	-1	-0.834	-0.925	35.525	0.087	0.087	0.000	0.000	0.000	0.000
385	A	407	GLU	-1	-0.832	-0.898	37.803	0.063	0.063	0.000	0.000	0.000	0.000
386	A	408	LEU	0	-0.010	0.007	34.848	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	409	ALA	0	-0.044	-0.017	39.188	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	410	LEU	0	-0.045	-0.019	40.968	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	411	ALA	0	-0.017	0.010	41.917	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	412	SER	0	-0.005	-0.006	43.004	0.001	0.001	0.000	0.000	0.000	0.000
391	A	413	GLN	0	-0.019	-0.022	42.428	0.002	0.002	0.000	0.000	0.000	0.000
392	A	414	ARG	1	0.873	0.945	42.275	-0.045	-0.045	0.000	0.000	0.000	0.000
393	A	415	THR	0	-0.023	-0.021	41.383	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	416	ALA	0	0.035	0.018	41.700	0.002	0.002	0.000	0.000	0.000	0.000
395	A	417	PRO	0	-0.032	0.011	38.783	0.000	0.000	0.000	0.000	0.000	0.000
396	A	418	ALA	0	0.096	0.044	41.704	0.000	0.000	0.000	0.000	0.000	0.000
397	A	419	ALA	0	0.020	0.019	44.445	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	420	LEU	0	-0.020	-0.023	38.070	0.001	0.001	0.000	0.000	0.000	0.000
399	A	421	GLU	-1	-0.896	-0.962	40.639	0.076	0.076	0.000	0.000	0.000	0.000
400	A	422	ASN	0	-0.067	-0.044	42.141	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	423	LEU	0	-0.042	-0.003	42.376	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	424	SER	0	-0.064	-0.027	40.882	0.001	0.001	0.000	0.000	0.000	0.000
403	A	425	HIS	0	-0.023	-0.010	34.416	0.000	0.000	0.000	0.000	0.000	0.000
404	A	426	THR	0	-0.056	-0.027	32.305	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	427	PHE	0	0.011	-0.003	32.707	0.006	0.006	0.000	0.000	0.000	0.000
406	A	428	ARG	1	0.707	0.807	24.793	-0.234	-0.234	0.000	0.000	0.000	0.000
407	A	429	TYR	0	-0.044	-0.039	22.759	0.004	0.004	0.000	0.000	0.000	0.000
408	A	430	THR	0	0.024	0.004	29.353	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	431	ASP	-1	-0.851	-0.909	30.129	0.080	0.080	0.000	0.000	0.000	0.000
410	A	432	ILE	0	0.011	0.000	29.300	0.012	0.012	0.000	0.000	0.000	0.000
411	A	433	GLY	0	0.019	0.004	27.527	0.011	0.011	0.000	0.000	0.000	0.000
412	A	434	ALA	0	0.013	0.006	25.185	0.012	0.012	0.000	0.000	0.000	0.000
413	A	435	ALA	0	0.018	0.014	24.426	0.022	0.022	0.000	0.000	0.000	0.000
414	A	436	ILE	0	-0.022	-0.019	24.056	0.027	0.027	0.000	0.000	0.000	0.000
415	A	437	ALA	0	0.008	0.009	21.209	0.023	0.023	0.000	0.000	0.000	0.000
416	A	438	HIS	1	0.803	0.921	19.744	-0.286	-0.286	0.000	0.000	0.000	0.000
417	A	439	GLU	-1	-0.792	-0.913	19.592	0.362	0.362	0.000	0.000	0.000	0.000
418	A	440	LEU	0	-0.076	-0.054	19.923	0.030	0.030	0.000	0.000	0.000	0.000
419	A	441	GLY	0	-0.016	-0.003	16.124	0.015	0.015	0.000	0.000	0.000	0.000
420	A	442	TYR	0	-0.043	-0.041	15.664	0.014	0.014	0.000	0.000	0.000	0.000
421	A	443	GLU	-1	-0.809	-0.881	17.015	0.279	0.279	0.000	0.000	0.000	0.000
422	A	444	GLN	0	-0.006	-0.008	15.283	0.028	0.028	0.000	0.000	0.000	0.000
423	A	445	LEU	0	-0.031	-0.025	9.845	0.064	0.064	0.000	0.000	0.000	0.000
424	A	446	ALA	0	-0.008	-0.008	14.163	-0.063	-0.063	0.000	0.000	0.000	0.000
425	A	447	ASP	-1	-0.917	-0.949	13.689	-0.198	-0.198	0.000	0.000	0.000	0.000
426	A	448	PHE	0	0.034	0.002	15.018	-0.033	-0.033	0.000	0.000	0.000	0.000
427	A	449	ALA	0	0.023	0.017	16.826	-0.020	-0.020	0.000	0.000	0.000	0.000
428	A	450	GLN	0	0.054	0.027	8.738	0.161	0.161	0.000	0.000	0.000	0.000
429	A	451	GLN	0	-0.038	-0.038	12.467	-0.009	-0.009	0.000	0.000	0.000	0.000
430	A	452	GLN	0	-0.023	-0.027	13.937	-0.049	-0.049	0.000	0.000	0.000	0.000
431	A	453	GLU	-1	-0.967	-0.973	13.035	-0.581	-0.581	0.000	0.000	0.000	0.000
432	A	454	ILE	0	-0.058	-0.035	8.540	-0.117	-0.117	0.000	0.000	0.000	0.000
433	A	455	GLU	-1	-0.970	-0.945	11.202	-0.107	-0.107	0.000	0.000	0.000	0.000
434	A	456	ALA	0	-0.061	-0.031	12.859	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	484	ASN	0	-0.004	-0.005	4.046	0.290	0.436	-0.001	-0.040	-0.106	0.000
436	A	485	LEU	0	-0.097	-0.055	2.532	-5.447	-3.612	0.613	-0.966	-1.482	-0.012
437	A	486	GLU	-1	-0.856	-0.894	2.995	-4.796	-3.105	0.137	-0.979	-0.848	-0.009
438	A	487	ASP	-1	-0.883	-0.949	5.465	0.606	0.606	0.000	0.000	0.000	0.000
439	A	488	PRO	0	-0.020	-0.042	9.077	0.055	0.055	0.000	0.000	0.000	0.000
440	A	489	GLU	-1	-0.929	-0.952	11.347	-0.117	-0.117	0.000	0.000	0.000	0.000
441	A	490	GLU	-1	-0.850	-0.931	7.751	-0.971	-0.971	0.000	0.000	0.000	0.000
442	A	491	VAL	0	-0.017	-0.007	6.402	-0.032	-0.032	0.000	0.000	0.000	0.000
443	A	492	GLU	-1	-0.806	-0.866	8.319	0.293	0.293	0.000	0.000	0.000	0.000
444	A	493	GLN	0	-0.023	-0.007	10.669	-0.041	-0.041	0.000	0.000	0.000	0.000
445	A	494	SER	0	-0.017	-0.028	5.938	-0.168	-0.168	0.000	0.000	0.000	0.000
446	A	495	ILE	0	-0.023	-0.017	8.685	0.016	0.016	0.000	0.000	0.000	0.000
447	A	496	LEU	0	-0.020	-0.011	10.855	-0.027	-0.027	0.000	0.000	0.000	0.000
448	A	497	SER	0	-0.019	-0.002	11.083	0.025	0.025	0.000	0.000	0.000	0.000
449	A	498	SER	0	0.018	0.017	10.273	0.043	0.043	0.000	0.000	0.000	0.000
450	A	499	ILE	0	0.000	-0.002	12.302	0.022	0.022	0.000	0.000	0.000	0.000
451	A	500	LEU	0	-0.019	-0.016	15.659	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	501	ASN	0	0.011	0.003	14.546	-0.012	-0.012	0.000	0.000	0.000	0.000
453	A	502	PHE	0	0.028	0.017	16.302	0.015	0.015	0.000	0.000	0.000	0.000
454	A	503	ARG	1	0.872	0.914	17.932	-0.051	-0.051	0.000	0.000	0.000	0.000
455	A	504	ARG	1	0.923	0.980	16.328	0.231	0.231	0.000	0.000	0.000	0.000
456	A	505	LYS	1	0.909	0.950	20.073	0.087	0.087	0.000	0.000	0.000	0.000
457	A	506	ARG	1	0.849	0.921	21.841	-0.057	-0.057	0.000	0.000	0.000	0.000
458	A	507	ASN	0	-0.014	-0.008	23.976	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	508	ASP	-1	-0.824	-0.900	24.717	-0.086	-0.086	0.000	0.000	0.000	0.000
460	A	509	LEU	0	-0.032	-0.026	25.887	0.003	0.003	0.000	0.000	0.000	0.000
461	A	510	GLU	-1	-0.899	-0.960	27.612	0.010	0.010	0.000	0.000	0.000	0.000
462	A	511	HIS	0	-0.063	-0.038	28.979	0.006	0.006	0.000	0.000	0.000	0.000
463	A	512	HIS	0	-0.124	-0.046	28.256	0.004	0.004	0.000	0.000	0.000	0.000
464	A	513	HIS	0	-0.069	-0.018	31.380	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)