FMO DATABASE

FMODB ID: J2249

Calculation Name: 4GOU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GOU

Chain ID: A

ChEMBL ID:

UniProt ID: C4LYV4

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	516
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10356429.280604
FMO2-HF: Nuclear repulsion	10148084.116969
FMO2-HF: Total energy	-208345.163635
FMO2-MP2: Total energy	-208957.93963

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-17.051	-14.041	10.313	-6.445	-6.877	-0.067

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.013

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	5	THR	0	-0.006	-0.031	2.946	-0.554	1.555	0.024	-1.013	-1.121	0.001
4	A	6	GLU	-1	-0.802	-0.884	1.978	-17.734	-17.823	10.197	-5.081	-5.026	-0.066
5	A	7	THR	0	-0.046	-0.030	2.893	1.012	1.997	0.093	-0.349	-0.729	-0.002
6	A	8	ALA	0	0.014	0.003	5.242	0.398	0.403	-0.001	-0.002	-0.001	0.000
7	A	9	ILE	0	-0.037	-0.015	8.222	0.117	0.117	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.004	0.008	10.170	0.134	0.134	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.865	-0.922	13.599	-0.356	-0.356	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.032	0.008	14.467	0.046	0.046	0.000	0.000	0.000	0.000
11	A	13	TRP	0	-0.002	0.003	14.511	0.030	0.030	0.000	0.000	0.000	0.000
12	A	14	PRO	0	-0.037	0.002	12.654	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.028	-0.003	7.429	0.044	0.044	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.019	0.010	7.344	0.255	0.255	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.032	-0.033	7.318	-0.127	-0.127	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.780	-0.863	9.183	-0.682	-0.682	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.056	0.003	12.158	0.157	0.157	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.015	-0.010	10.282	0.129	0.129	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.906	-0.936	11.740	-0.756	-0.756	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.738	-0.854	14.895	-0.265	-0.265	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.021	-0.009	18.139	0.010	0.010	0.000	0.000	0.000	0.000
22	A	24	PHE	0	-0.016	-0.004	20.974	0.024	0.024	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.032	0.015	17.285	0.035	0.035	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.888	0.948	16.676	0.234	0.234	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.879	0.941	18.174	0.160	0.160	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.018	0.018	20.534	0.024	0.024	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.006	0.004	14.340	0.021	0.021	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.786	0.852	18.589	0.094	0.094	0.000	0.000	0.000	0.000
29	A	31	CYS	0	-0.044	-0.015	20.565	0.027	0.027	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.099	-0.070	18.031	0.006	0.006	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.008	0.001	16.556	0.016	0.016	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.021	-0.022	21.021	0.022	0.022	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.809	-0.889	24.418	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.831	-0.907	22.043	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.810	0.915	24.574	0.009	0.009	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.031	0.021	20.449	0.020	0.020	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.791	-0.869	19.482	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.868	-0.933	18.925	0.080	0.080	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.002	-0.025	14.130	0.058	0.058	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.016	0.014	14.592	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.746	-0.852	15.894	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.007	0.023	13.885	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.005	0.003	10.619	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.811	-0.888	14.228	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.031	-0.026	16.737	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.034	-0.013	13.964	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.036	0.025	15.410	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.010	0.009	16.000	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.048	-0.041	18.361	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.840	-0.912	13.521	0.043	0.043	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.044	-0.034	18.048	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	54	GLN	0	0.005	-0.006	20.015	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.005	0.013	21.271	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.803	-0.887	22.151	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.829	0.923	24.132	0.057	0.057	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.013	0.010	25.120	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.026	0.002	28.438	0.005	0.005	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.039	-0.001	28.539	0.003	0.003	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.961	0.992	29.136	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.073	0.033	28.472	0.006	0.006	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.850	0.938	24.898	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.035	0.005	25.379	0.011	0.011	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.965	-0.967	27.464	0.048	0.048	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.013	0.002	24.188	0.004	0.004	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.026	-0.005	22.257	0.008	0.008	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.013	-0.020	23.650	0.026	0.026	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.062	0.047	24.839	0.007	0.007	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.004	-0.006	19.369	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.870	0.943	22.109	-0.142	-0.142	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.872	-0.943	23.529	0.117	0.117	0.000	0.000	0.000	0.000
71	A	73	GLN	0	-0.065	-0.027	23.680	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.016	-0.001	19.531	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.033	-0.007	17.249	0.035	0.035	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.841	-0.934	21.303	0.198	0.198	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.885	0.944	24.813	-0.232	-0.232	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.057	-0.030	26.671	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.026	-0.011	24.362	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.926	-0.970	26.425	0.089	0.089	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.778	0.884	22.860	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.043	-0.013	21.716	0.032	0.032	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.039	0.015	15.577	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.000	0.013	17.644	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.034	-0.023	15.256	0.061	0.061	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.051	0.020	15.931	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.037	0.011	18.314	0.032	0.032	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.004	-0.011	16.777	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.012	0.014	12.826	0.014	0.014	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.038	0.011	16.681	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.022	0.016	19.569	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.064	-0.047	17.579	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.041	0.018	14.965	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.020	-0.017	18.948	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.775	0.897	22.597	-0.287	-0.287	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.906	0.953	16.707	-0.504	-0.504	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.022	-0.017	19.381	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.078	-0.048	23.048	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.796	-0.877	24.667	0.222	0.222	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.056	-0.030	22.352	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.005	0.003	25.742	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.069	-0.013	28.855	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.006	-0.028	26.399	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.037	0.030	23.459	0.010	0.010	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.027	0.014	20.202	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.858	0.911	17.996	0.049	0.049	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.813	-0.902	14.498	0.242	0.242	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.042	-0.010	15.824	0.068	0.068	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.058	0.026	15.511	0.026	0.026	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.040	-0.031	10.727	0.191	0.191	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.797	-0.861	10.883	0.783	0.783	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.057	0.018	11.952	0.147	0.147	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.802	0.910	10.044	-0.057	-0.057	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.968	0.980	6.460	-1.229	-1.229	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.015	-0.003	8.263	0.306	0.306	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.000	-0.014	10.922	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.885	-0.961	6.385	0.711	0.711	0.000	0.000	0.000	0.000
116	A	118	TYR	0	0.011	0.005	5.772	-0.248	-0.248	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.012	0.003	7.932	-0.293	-0.293	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.015	0.014	10.630	-0.117	-0.117	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.021	-0.008	6.099	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.026	-0.013	9.007	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.919	-0.975	10.687	0.238	0.238	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.045	-0.010	13.521	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.042	-0.053	9.041	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	126	THR	0	0.037	0.005	11.047	-0.071	-0.071	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.024	-0.003	13.205	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.009	-0.002	15.415	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.025	0.011	13.457	0.013	0.013	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.016	0.011	15.824	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.822	0.919	18.485	0.086	0.086	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.056	-0.035	18.283	0.014	0.014	0.000	0.000	0.000	0.000
131	A	133	ASN	0	0.003	-0.019	19.021	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.015	0.028	22.079	0.015	0.015	0.000	0.000	0.000	0.000
133	A	135	ASN	0	0.009	-0.008	24.541	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	THR	0	0.019	0.019	27.813	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.006	0.040	24.777	0.009	0.009	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.044	0.026	27.723	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.009	-0.017	30.119	0.008	0.008	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.006	0.010	32.798	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.724	0.824	29.131	0.078	0.078	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.795	0.891	30.267	0.036	0.036	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.722	-0.843	26.843	-0.094	-0.094	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.058	0.026	22.304	0.005	0.005	0.000	0.000	0.000	0.000
143	A	145	TYR	0	0.068	0.030	23.532	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.016	-0.017	27.450	0.006	0.006	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.023	-0.007	26.693	0.004	0.004	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.014	-0.011	25.592	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.007	-0.008	28.025	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.082	-0.052	31.338	0.008	0.008	0.000	0.000	0.000	0.000
149	A	151	GLN	0	-0.062	-0.022	27.100	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.015	-0.009	28.647	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	153	PRO	0	0.001	0.013	34.362	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.893	0.920	37.893	0.046	0.046	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.103	0.083	37.506	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.050	-0.046	39.971	0.008	0.008	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.027	0.026	43.728	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.006	-0.003	43.550	0.004	0.004	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.023	0.015	45.225	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.005	0.024	42.770	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.048	-0.057	45.919	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.872	0.918	49.799	0.052	0.052	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.032	0.003	53.243	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.019	-0.033	55.605	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.025	0.021	50.861	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.006	-0.008	49.957	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.851	0.903	52.520	0.041	0.041	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.006	0.007	54.408	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.021	0.007	48.216	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.829	-0.896	49.044	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.028	-0.016	51.520	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.804	-0.881	51.466	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.856	0.926	44.575	0.074	0.074	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.745	0.865	48.890	0.056	0.056	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.058	0.004	50.847	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	TRP	0	-0.064	-0.030	46.101	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	ASN	0	0.005	0.003	45.033	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.966	-0.970	47.111	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.909	-0.923	44.764	-0.077	-0.077	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.832	-0.933	42.225	-0.087	-0.087	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.015	-0.010	40.743	0.004	0.004	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.925	0.957	43.773	0.056	0.056	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.857	0.909	41.899	0.072	0.072	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.003	-0.012	44.934	0.004	0.004	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.018	0.005	46.281	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.919	-0.929	47.875	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.068	-0.036	47.477	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.034	0.008	41.768	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.909	0.970	42.635	0.047	0.047	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.083	0.041	42.840	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.023	0.012	41.927	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.013	-0.004	37.477	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.914	-0.966	38.877	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.036	-0.025	40.457	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.001	0.009	34.918	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	196	ILE	0	0.003	0.008	35.517	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.002	0.003	36.142	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.776	-0.867	37.373	-0.104	-0.104	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.733	-0.842	30.843	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	200	CYS	0	-0.043	-0.013	33.002	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	201	ASN	0	-0.005	0.001	34.614	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.026	-0.031	29.183	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.046	0.012	28.915	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.034	0.037	30.788	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.043	-0.022	32.446	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	LEU	0	0.018	0.007	26.952	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.012	-0.027	28.448	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.006	-0.040	29.497	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.056	-0.015	28.963	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.019	-0.012	25.867	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.870	-0.915	27.407	-0.145	-0.145	0.000	0.000	0.000	0.000
210	A	212	PHE	0	0.001	-0.006	30.341	0.003	0.003	0.000	0.000	0.000	0.000
211	A	213	SER	0	0.030	0.009	25.833	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.823	-0.900	26.816	-0.198	-0.198	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.032	0.000	28.364	0.010	0.010	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.010	-0.012	29.615	0.007	0.007	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.004	0.004	25.252	0.006	0.006	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.783	0.875	28.271	0.170	0.170	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.764	0.869	30.757	0.113	0.113	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.035	-0.020	30.331	0.006	0.006	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.006	0.019	31.521	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.019	-0.015	28.565	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.042	0.032	26.242	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.015	-0.006	20.744	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.885	-0.948	21.175	-0.321	-0.321	0.000	0.000	0.000	0.000
224	A	226	VAL	0	0.005	-0.005	22.817	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.010	0.010	24.059	0.007	0.007	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.878	0.932	16.984	0.469	0.469	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.851	-0.919	22.486	-0.200	-0.200	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.027	0.001	25.387	0.015	0.015	0.000	0.000	0.000	0.000
229	A	231	PHE	0	0.034	0.011	24.286	0.012	0.012	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.749	-0.836	18.961	-0.454	-0.454	0.000	0.000	0.000	0.000
231	A	233	HIS	1	0.821	0.868	14.870	0.565	0.565	0.000	0.000	0.000	0.000
232	A	234	ILE	0	0.046	0.049	19.841	0.003	0.003	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.035	0.001	20.037	0.010	0.010	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.006	0.013	16.664	0.009	0.009	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.006	0.001	19.669	0.016	0.016	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.009	0.007	22.929	0.018	0.018	0.000	0.000	0.000	0.000
237	A	239	GLN	0	-0.021	-0.010	17.919	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	240	HIS	0	-0.030	-0.012	18.333	0.044	0.044	0.000	0.000	0.000	0.000
239	A	241	HIS	0	0.026	0.019	23.209	0.009	0.009	0.000	0.000	0.000	0.000
240	A	242	GLN	0	0.022	0.013	25.838	0.022	0.022	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.883	0.941	19.808	0.260	0.260	0.000	0.000	0.000	0.000
242	A	244	PHE	0	-0.007	0.001	25.852	0.014	0.014	0.000	0.000	0.000	0.000
243	A	245	ILE	0	0.007	-0.008	28.364	0.012	0.012	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.030	-0.029	28.057	0.010	0.010	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.030	-0.003	28.494	0.013	0.013	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.001	-0.003	30.394	0.010	0.010	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.011	-0.008	32.737	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.850	-0.908	30.736	-0.088	-0.088	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.020	-0.020	34.990	0.003	0.003	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.772	0.855	37.831	0.047	0.047	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.058	0.043	35.618	0.002	0.002	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.845	-0.950	37.020	-0.058	-0.058	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.856	-0.905	39.911	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	256	LYS	1	0.834	0.893	33.314	0.070	0.070	0.000	0.000	0.000	0.000
255	A	257	VAL	0	0.023	0.026	35.167	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.043	0.015	35.011	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.809	-0.890	30.016	-0.096	-0.096	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.819	0.911	30.817	0.086	0.086	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.031	-0.014	30.670	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.021	0.000	29.201	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.055	-0.052	26.442	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	264	GLY	0	-0.019	0.006	25.635	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.001	-0.012	26.803	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	266	HIS	0	0.010	0.005	23.223	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	267	PHE	0	0.025	0.005	21.290	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.012	0.017	22.533	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.009	0.000	20.897	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.031	-0.017	17.848	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	271	TYR	0	-0.023	-0.024	21.070	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.796	0.902	21.542	0.254	0.254	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.072	-0.076	15.427	0.013	0.013	0.000	0.000	0.000	0.000
272	A	274	TYR	0	-0.030	-0.013	20.833	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	275	LEU	0	0.028	-0.005	23.870	0.014	0.014	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.743	0.872	18.112	0.393	0.393	0.000	0.000	0.000	0.000
275	A	277	HIS	0	-0.042	-0.017	21.675	0.026	0.026	0.000	0.000	0.000	0.000
276	A	278	VAL	0	-0.028	0.016	26.989	0.015	0.015	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.026	-0.032	30.315	0.003	0.003	0.000	0.000	0.000	0.000
278	A	280	LYS	1	0.952	0.957	28.386	0.172	0.172	0.000	0.000	0.000	0.000
279	A	281	ASN	0	0.033	0.021	28.193	0.014	0.014	0.000	0.000	0.000	0.000
280	A	282	ILE	0	0.039	0.014	30.654	0.004	0.004	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.007	0.014	34.306	0.005	0.005	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.834	0.900	28.932	0.182	0.182	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.043	0.014	33.107	0.002	0.002	0.000	0.000	0.000	0.000
284	A	286	CYS	0	-0.072	-0.028	34.412	0.007	0.007	0.000	0.000	0.000	0.000
285	A	287	SER	0	-0.004	-0.031	35.656	0.002	0.002	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.059	-0.024	31.467	0.002	0.002	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.020	0.001	36.074	0.002	0.002	0.000	0.000	0.000	0.000
288	A	290	MET	0	-0.065	-0.040	39.307	0.005	0.005	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.015	0.020	37.791	0.002	0.002	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.841	-0.927	41.034	-0.071	-0.071	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.806	-0.894	42.732	-0.076	-0.076	0.000	0.000	0.000	0.000
292	A	294	ILE	0	-0.054	-0.042	43.766	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.932	-0.959	40.712	-0.087	-0.087	0.000	0.000	0.000	0.000
294	A	296	VAL	0	-0.058	-0.021	37.476	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.017	0.022	40.190	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.803	0.853	41.477	0.065	0.065	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.874	-0.915	38.643	-0.099	-0.099	0.000	0.000	0.000	0.000
298	A	300	LEU	0	0.023	0.007	34.964	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	301	TYR	0	0.017	0.013	37.505	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.053	0.021	36.091	0.000	0.000	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.009	0.009	37.916	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.015	-0.004	40.784	0.000	0.000	0.000	0.000	0.000	0.000
303	A	305	VAL	0	0.026	0.012	35.525	0.001	0.001	0.000	0.000	0.000	0.000
304	A	306	ILE	0	-0.013	0.004	36.204	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.780	-0.869	38.358	-0.085	-0.085	0.000	0.000	0.000	0.000
306	A	308	GLU	-1	-0.888	-0.930	40.010	-0.087	-0.087	0.000	0.000	0.000	0.000
307	A	309	PHE	0	0.027	0.006	34.012	0.002	0.002	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.777	-0.902	38.767	-0.099	-0.099	0.000	0.000	0.000	0.000
309	A	311	LYS	1	0.882	0.937	40.470	0.086	0.086	0.000	0.000	0.000	0.000
310	A	312	GLN	0	0.037	0.019	39.647	0.006	0.006	0.000	0.000	0.000	0.000
311	A	313	GLN	0	0.031	0.029	36.256	0.003	0.003	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.772	0.892	40.051	0.088	0.088	0.000	0.000	0.000	0.000
313	A	315	MET	0	-0.054	-0.026	43.267	0.005	0.005	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.078	-0.043	39.869	0.002	0.002	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.823	0.887	35.328	0.121	0.121	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.872	0.946	41.116	0.076	0.076	0.000	0.000	0.000	0.000
317	A	319	MET	0	-0.031	-0.007	36.395	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	SER	0	0.034	0.009	40.180	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	321	VAL	0	0.032	0.002	34.655	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	322	LEU	0	-0.009	-0.007	35.236	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	323	GLN	0	0.035	0.021	36.128	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	324	MET	0	-0.024	-0.012	33.618	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	325	LEU	0	0.003	0.017	30.281	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	326	VAL	0	-0.007	0.004	31.482	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	327	TYR	0	0.004	0.010	33.573	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	328	PRO	0	0.040	0.013	28.917	0.004	0.004	0.000	0.000	0.000	0.000
327	A	329	TYR	0	-0.033	-0.051	30.773	0.001	0.001	0.000	0.000	0.000	0.000
328	A	330	PHE	0	-0.015	-0.020	32.001	0.005	0.005	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.790	0.888	31.216	0.131	0.131	0.000	0.000	0.000	0.000
330	A	332	VAL	0	0.021	0.007	30.769	0.004	0.004	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.833	0.891	33.336	0.103	0.103	0.000	0.000	0.000	0.000
332	A	334	THR	0	-0.006	0.006	35.816	0.005	0.005	0.000	0.000	0.000	0.000
333	A	335	TYR	0	-0.001	-0.029	30.531	0.003	0.003	0.000	0.000	0.000	0.000
334	A	336	GLN	0	0.008	0.005	35.821	0.003	0.003	0.000	0.000	0.000	0.000
335	A	337	ALA	0	-0.001	0.008	38.083	0.005	0.005	0.000	0.000	0.000	0.000
336	A	338	TYR	0	-0.018	-0.035	38.148	0.006	0.006	0.000	0.000	0.000	0.000
337	A	339	VAL	0	-0.003	0.004	36.329	0.004	0.004	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.835	-0.917	39.560	-0.064	-0.064	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.862	-0.903	42.939	-0.061	-0.061	0.000	0.000	0.000	0.000
340	A	342	PHE	0	0.026	-0.007	38.559	0.004	0.004	0.000	0.000	0.000	0.000
341	A	343	ILE	0	-0.035	-0.003	40.860	0.004	0.004	0.000	0.000	0.000	0.000
342	A	344	LYS	1	0.892	0.955	44.372	0.056	0.056	0.000	0.000	0.000	0.000
343	A	345	ILE	0	-0.009	0.016	45.286	0.003	0.003	0.000	0.000	0.000	0.000
344	A	346	THR	0	-0.036	-0.030	42.806	0.002	0.002	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.885	0.949	45.867	0.044	0.044	0.000	0.000	0.000	0.000
346	A	348	LYS	1	0.919	0.935	47.001	0.035	0.035	0.000	0.000	0.000	0.000
347	A	349	ASP	-1	-0.851	-0.912	46.354	-0.034	-0.034	0.000	0.000	0.000	0.000
348	A	350	SER	0	-0.008	0.005	44.901	0.001	0.001	0.000	0.000	0.000	0.000
349	A	351	GLN	0	0.028	0.002	39.636	0.000	0.000	0.000	0.000	0.000	0.000
350	A	352	GLU	-1	-0.801	-0.914	39.616	-0.046	-0.046	0.000	0.000	0.000	0.000
351	A	353	VAL	0	-0.048	-0.023	40.094	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	354	LYS	1	0.810	0.904	40.700	0.039	0.039	0.000	0.000	0.000	0.000
353	A	355	GLU	-1	-0.917	-0.945	35.697	-0.066	-0.066	0.000	0.000	0.000	0.000
354	A	356	LEU	0	0.005	0.000	36.395	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	357	GLU	-1	-0.848	-0.920	38.278	-0.050	-0.050	0.000	0.000	0.000	0.000
356	A	358	VAL	0	-0.016	0.000	33.411	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	359	VAL	0	0.031	0.014	33.028	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	360	HIS	0	-0.076	-0.046	34.439	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	361	SER	0	-0.050	-0.031	35.280	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	362	GLN	0	-0.059	-0.046	29.640	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	363	LEU	0	-0.007	-0.002	31.347	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	364	ALA	0	-0.014	-0.002	33.115	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	365	ILE	0	0.013	0.010	29.379	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	366	PHE	0	0.015	0.000	25.473	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	367	GLN	0	-0.007	-0.001	29.986	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	368	GLU	-1	-0.936	-0.975	32.717	-0.089	-0.089	0.000	0.000	0.000	0.000
367	A	369	LEU	0	-0.020	-0.018	26.108	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	370	ILE	0	0.005	0.017	28.537	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	371	ASN	0	0.009	0.010	29.827	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	372	THR	0	-0.067	-0.025	28.886	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	373	TYR	0	0.007	0.007	26.473	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	374	SER	0	-0.034	-0.010	29.162	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	375	ASP	-1	-0.825	-0.898	31.846	-0.089	-0.089	0.000	0.000	0.000	0.000
374	A	376	ILE	0	0.101	0.055	35.485	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	ASN	0	0.021	0.006	37.162	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	378	LYS	1	0.775	0.878	35.578	0.109	0.109	0.000	0.000	0.000	0.000
377	A	379	ILE	0	0.029	0.022	33.058	0.002	0.002	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.787	-0.876	37.335	-0.089	-0.089	0.000	0.000	0.000	0.000
379	A	381	ARG	1	0.831	0.909	40.231	0.080	0.080	0.000	0.000	0.000	0.000
380	A	382	ILE	0	0.003	0.004	37.448	0.003	0.003	0.000	0.000	0.000	0.000
381	A	383	SER	0	0.063	0.018	38.688	0.000	0.000	0.000	0.000	0.000	0.000
382	A	384	ASP	-1	-0.773	-0.855	40.468	-0.076	-0.076	0.000	0.000	0.000	0.000
383	A	385	ALA	0	-0.028	-0.019	43.675	0.003	0.003	0.000	0.000	0.000	0.000
384	A	386	LEU	0	-0.022	-0.008	38.896	0.002	0.002	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.777	0.870	43.193	0.082	0.082	0.000	0.000	0.000	0.000
386	A	388	LEU	0	-0.058	-0.015	44.940	0.003	0.003	0.000	0.000	0.000	0.000
387	A	389	LEU	0	-0.038	-0.031	45.957	0.003	0.003	0.000	0.000	0.000	0.000
388	A	390	PHE	0	0.031	0.029	43.981	0.000	0.000	0.000	0.000	0.000	0.000
389	A	391	PRO	0	-0.023	-0.018	46.313	0.000	0.000	0.000	0.000	0.000	0.000
390	A	392	PHE	0	-0.038	-0.017	48.083	0.003	0.003	0.000	0.000	0.000	0.000
391	A	393	SER	0	0.024	0.031	46.425	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	394	PHE	0	0.026	-0.002	38.380	0.000	0.000	0.000	0.000	0.000	0.000
393	A	395	THR	0	-0.025	-0.052	43.461	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	396	SER	0	-0.056	-0.026	45.293	0.003	0.003	0.000	0.000	0.000	0.000
395	A	397	ILE	0	-0.016	-0.009	42.325	0.001	0.001	0.000	0.000	0.000	0.000
396	A	398	MET	0	-0.013	0.017	41.005	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	399	PRO	0	0.045	0.015	42.044	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	400	LEU	0	-0.045	-0.016	44.466	0.001	0.001	0.000	0.000	0.000	0.000
399	A	401	PHE	0	-0.016	-0.024	39.477	0.000	0.000	0.000	0.000	0.000	0.000
400	A	402	GLU	-1	-0.742	-0.829	38.410	-0.103	-0.103	0.000	0.000	0.000	0.000
401	A	403	GLY	0	-0.024	-0.030	37.978	0.000	0.000	0.000	0.000	0.000	0.000
402	A	404	LYS	1	0.839	0.929	38.744	0.081	0.081	0.000	0.000	0.000	0.000
403	A	405	ASN	0	0.046	0.013	39.723	0.008	0.008	0.000	0.000	0.000	0.000
404	A	406	GLY	0	0.012	0.004	42.228	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	407	ILE	0	0.010	0.020	44.871	0.003	0.003	0.000	0.000	0.000	0.000
406	A	408	CYS	0	-0.068	-0.043	48.296	0.000	0.000	0.000	0.000	0.000	0.000
407	A	409	GLY	0	-0.005	-0.010	50.757	0.002	0.002	0.000	0.000	0.000	0.000
408	A	410	ILE	0	-0.011	-0.002	52.223	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.030	0.008	56.053	0.002	0.002	0.000	0.000	0.000	0.000
410	A	412	SER	0	-0.011	-0.014	59.736	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	413	LEU	0	-0.059	-0.028	61.286	0.001	0.001	0.000	0.000	0.000	0.000
412	A	414	ASP	-1	-0.721	-0.824	64.196	-0.033	-0.033	0.000	0.000	0.000	0.000
413	A	415	ARG	1	0.834	0.914	67.117	0.035	0.035	0.000	0.000	0.000	0.000
414	A	416	PHE	0	0.062	0.035	61.007	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	417	ASP	-1	-0.800	-0.882	65.445	-0.034	-0.034	0.000	0.000	0.000	0.000
416	A	418	LYS	1	0.892	0.955	60.382	0.044	0.044	0.000	0.000	0.000	0.000
417	A	419	THR	0	0.054	0.061	65.593	0.000	0.000	0.000	0.000	0.000	0.000
418	A	420	ASP	-1	-0.795	-0.892	66.423	-0.035	-0.035	0.000	0.000	0.000	0.000
419	A	421	ILE	0	-0.013	-0.001	62.499	0.000	0.000	0.000	0.000	0.000	0.000
420	A	422	ASN	0	-0.012	-0.019	66.064	0.001	0.001	0.000	0.000	0.000	0.000
421	A	423	GLN	0	-0.080	-0.023	68.219	0.002	0.002	0.000	0.000	0.000	0.000
422	A	424	LEU	0	0.021	-0.003	70.315	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	425	SER	0	0.011	0.012	72.775	0.000	0.000	0.000	0.000	0.000	0.000
424	A	426	MET	0	-0.042	0.000	68.406	0.000	0.000	0.000	0.000	0.000	0.000
425	A	427	SER	0	-0.015	-0.038	71.412	0.001	0.001	0.000	0.000	0.000	0.000
426	A	428	LEU	0	0.030	0.007	73.592	0.000	0.000	0.000	0.000	0.000	0.000
427	A	429	ASN	0	-0.029	-0.026	75.229	0.000	0.000	0.000	0.000	0.000	0.000
428	A	430	SER	0	-0.005	0.011	69.995	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	431	ARG	1	0.785	0.845	69.613	0.031	0.031	0.000	0.000	0.000	0.000
430	A	432	LYS	1	0.862	0.922	66.078	0.037	0.037	0.000	0.000	0.000	0.000
431	A	433	LYS	1	0.823	0.904	65.544	0.036	0.036	0.000	0.000	0.000	0.000
432	A	434	LEU	0	-0.016	0.007	61.144	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	435	THR	0	-0.019	-0.012	56.617	0.001	0.001	0.000	0.000	0.000	0.000
434	A	436	LEU	0	-0.021	0.004	57.060	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	437	ILE	0	0.009	-0.016	51.065	0.000	0.000	0.000	0.000	0.000	0.000
436	A	438	ILE	0	0.008	0.014	52.348	0.000	0.000	0.000	0.000	0.000	0.000
437	A	439	LEU	0	0.020	-0.006	46.870	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	440	TYR	0	0.036	0.013	44.042	0.000	0.000	0.000	0.000	0.000	0.000
439	A	441	ARG	1	0.814	0.897	41.140	0.090	0.090	0.000	0.000	0.000	0.000
440	A	442	GLY	0	0.011	0.011	46.608	0.000	0.000	0.000	0.000	0.000	0.000
441	A	443	VAL	0	-0.059	-0.015	50.091	0.000	0.000	0.000	0.000	0.000	0.000
442	A	444	VAL	0	0.015	0.016	50.816	0.000	0.000	0.000	0.000	0.000	0.000
443	A	445	VAL	0	-0.028	-0.021	54.040	0.002	0.002	0.000	0.000	0.000	0.000
444	A	446	THR	0	-0.049	-0.026	54.791	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	447	ASP	-1	-0.799	-0.921	57.595	-0.049	-0.049	0.000	0.000	0.000	0.000
446	A	448	VAL	0	-0.031	0.003	54.158	0.001	0.001	0.000	0.000	0.000	0.000
447	A	449	PRO	0	-0.012	0.000	57.101	0.000	0.000	0.000	0.000	0.000	0.000
448	A	450	VAL	0	0.046	0.010	52.168	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	451	ILE	0	-0.009	-0.003	53.378	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	452	ARG	1	0.905	0.958	55.358	0.054	0.054	0.000	0.000	0.000	0.000
451	A	453	LYS	1	0.868	0.913	58.443	0.045	0.045	0.000	0.000	0.000	0.000
452	A	454	LYS	1	0.860	0.902	60.764	0.039	0.039	0.000	0.000	0.000	0.000
453	A	455	GLY	0	-0.013	0.000	61.547	0.001	0.001	0.000	0.000	0.000	0.000
454	A	456	ASN	0	-0.017	-0.003	58.402	0.000	0.000	0.000	0.000	0.000	0.000
455	A	457	VAL	0	0.046	0.015	52.658	0.000	0.000	0.000	0.000	0.000	0.000
456	A	458	SER	0	-0.005	0.004	54.009	0.001	0.001	0.000	0.000	0.000	0.000
457	A	459	ASN	0	-0.003	0.002	52.301	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	460	SER	0	-0.057	-0.025	51.997	0.000	0.000	0.000	0.000	0.000	0.000
459	A	461	ILE	0	0.013	0.005	46.394	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	462	ASP	-1	-0.772	-0.880	47.305	-0.066	-0.066	0.000	0.000	0.000	0.000
461	A	463	LYS	1	0.825	0.920	49.799	0.059	0.059	0.000	0.000	0.000	0.000
462	A	464	SER	0	0.082	0.037	50.664	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	465	PHE	0	-0.024	-0.019	48.866	0.002	0.002	0.000	0.000	0.000	0.000
464	A	466	TYR	0	0.011	0.019	54.472	0.001	0.001	0.000	0.000	0.000	0.000
465	A	467	SER	0	-0.012	-0.027	57.121	0.003	0.003	0.000	0.000	0.000	0.000
466	A	468	PHE	0	0.014	0.012	48.327	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	469	THR	0	-0.034	-0.012	53.250	0.003	0.003	0.000	0.000	0.000	0.000
468	A	470	LEU	0	0.040	0.029	47.366	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	471	ILE	0	-0.032	-0.035	47.788	0.003	0.003	0.000	0.000	0.000	0.000
470	A	472	GLY	0	-0.008	0.002	50.003	0.002	0.002	0.000	0.000	0.000	0.000
471	A	473	ASP	-1	-0.846	-0.916	50.940	-0.058	-0.058	0.000	0.000	0.000	0.000
472	A	474	ILE	0	-0.056	-0.034	53.908	0.003	0.003	0.000	0.000	0.000	0.000
473	A	475	ARG	1	0.772	0.873	56.039	0.038	0.038	0.000	0.000	0.000	0.000
474	A	476	ASP	-1	-0.833	-0.916	58.391	-0.038	-0.038	0.000	0.000	0.000	0.000
475	A	477	PHE	0	0.018	-0.013	58.778	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	478	GLY	0	0.017	0.029	61.193	0.001	0.001	0.000	0.000	0.000	0.000
477	A	479	THR	0	-0.031	-0.036	63.944	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	480	GLU	-1	-0.843	-0.893	66.544	-0.030	-0.030	0.000	0.000	0.000	0.000
479	A	481	ASP	-1	-0.823	-0.916	67.672	-0.033	-0.033	0.000	0.000	0.000	0.000
480	A	482	SER	0	-0.031	-0.019	69.709	0.000	0.000	0.000	0.000	0.000	0.000
481	A	483	THR	0	-0.019	-0.014	71.507	0.000	0.000	0.000	0.000	0.000	0.000
482	A	484	GLU	-1	-0.839	-0.902	67.386	-0.034	-0.034	0.000	0.000	0.000	0.000
483	A	485	THR	0	-0.010	-0.011	66.821	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	486	ILE	0	-0.042	-0.017	60.949	0.001	0.001	0.000	0.000	0.000	0.000
485	A	487	TYR	0	-0.005	0.005	63.529	0.001	0.001	0.000	0.000	0.000	0.000
486	A	488	ILE	0	0.016	0.006	57.548	0.000	0.000	0.000	0.000	0.000	0.000
487	A	489	ASP	-1	-0.735	-0.843	60.936	-0.036	-0.036	0.000	0.000	0.000	0.000
488	A	490	VAL	0	0.032	0.011	56.965	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	491	PRO	0	0.007	-0.003	58.110	0.001	0.001	0.000	0.000	0.000	0.000
490	A	492	GLU	-1	-0.844	-0.916	54.710	-0.047	-0.047	0.000	0.000	0.000	0.000
491	A	493	ILE	0	0.000	-0.003	57.769	0.001	0.001	0.000	0.000	0.000	0.000
492	A	494	LYS	1	0.815	0.903	60.375	0.043	0.043	0.000	0.000	0.000	0.000
493	A	495	LYS	1	0.851	0.923	62.257	0.039	0.039	0.000	0.000	0.000	0.000
494	A	496	ARG	1	0.838	0.908	62.665	0.034	0.034	0.000	0.000	0.000	0.000
495	A	497	ILE	0	-0.061	-0.024	58.902	0.001	0.001	0.000	0.000	0.000	0.000
496	A	498	TRP	0	-0.022	-0.021	62.932	0.000	0.000	0.000	0.000	0.000	0.000
497	A	499	PHE	0	0.019	-0.022	58.698	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	500	GLY	0	0.034	0.022	63.778	0.001	0.001	0.000	0.000	0.000	0.000
499	A	501	CYS	0	-0.033	-0.022	63.415	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	502	GLU	-1	-0.810	-0.854	64.935	-0.038	-0.038	0.000	0.000	0.000	0.000
501	A	503	SER	0	-0.024	-0.033	63.828	0.001	0.001	0.000	0.000	0.000	0.000
502	A	504	THR	0	0.021	-0.014	64.812	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	505	GLU	-1	-0.833	-0.869	60.954	-0.041	-0.041	0.000	0.000	0.000	0.000
504	A	506	GLU	-1	-0.761	-0.857	59.694	-0.044	-0.044	0.000	0.000	0.000	0.000
505	A	507	PHE	0	0.037	0.030	60.366	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	508	LYS	1	0.865	0.909	61.786	0.033	0.033	0.000	0.000	0.000	0.000
507	A	509	SER	0	-0.019	-0.011	56.612	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	510	CYS	0	-0.064	-0.022	57.181	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	511	VAL	0	0.025	0.013	57.791	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	512	GLU	-1	-0.796	-0.875	56.154	-0.045	-0.045	0.000	0.000	0.000	0.000
511	A	513	ALA	0	-0.033	-0.001	53.668	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	514	LEU	0	0.048	0.022	53.896	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	515	ARG	1	0.869	0.907	55.196	0.041	0.041	0.000	0.000	0.000	0.000
514	A	516	THR	0	-0.118	-0.049	51.756	0.000	0.000	0.000	0.000	0.000	0.000
515	A	517	ILE	0	-0.068	-0.031	48.901	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	518	LEU	0	-0.002	0.023	51.111	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)