FMO DATABASE

FMODB ID: 2N8KR

Calculation Name: 2XHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XHE

Chain ID: A

ChEMBL ID:

UniProt ID: A9UTG5

Base Structure: X-ray

Registration Date: 2023-09-23

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	566
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12029219.924632
FMO2-HF: Nuclear repulsion	11803783.934273
FMO2-HF: Total energy	-225435.990358
FMO2-MP2: Total energy	-226086.918552

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-29.4	-21.854	16.122	-7.482	-16.186	-0.032

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.003

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	2	SER	0	-0.053	-0.030	3.332	-2.270	0.160	-0.001	-1.272	-1.157	0.001
4	A	3	LEU	0	0.041	0.009	3.256	-0.764	0.108	0.077	-0.392	-0.556	-0.003
5	A	4	LYS	1	0.775	0.880	5.292	-0.068	-0.018	-0.001	-0.001	-0.048	0.000
6	A	5	SER	0	0.009	-0.002	3.154	-0.342	0.003	0.039	-0.075	-0.309	0.000
7	A	6	ALA	0	0.013	0.020	2.229	-0.779	2.007	3.004	-1.988	-3.803	0.010
8	A	7	VAL	0	0.040	0.013	3.537	-1.234	-1.565	0.076	0.933	-0.678	0.001
9	A	8	LYS	1	0.847	0.914	6.928	-1.153	-1.153	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.024	-0.005	2.816	-1.612	-0.272	0.214	-0.477	-1.077	0.002
11	A	10	VAL	0	-0.001	-0.002	4.505	-1.358	-1.230	-0.001	-0.010	-0.118	0.000
12	A	11	LEU	0	0.023	0.021	6.209	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.012	-0.019	7.950	-0.110	-0.110	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.016	-0.023	5.247	0.351	0.351	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.040	-0.005	8.912	-0.148	-0.148	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.031	0.000	11.300	0.023	0.023	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.914	0.961	11.393	-0.535	-0.535	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.050	-0.029	11.984	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.073	-0.019	14.500	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.005	0.004	17.673	0.053	0.053	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.808	-0.900	20.288	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.010	0.011	23.337	0.016	0.016	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.025	-0.001	23.562	0.000	0.000	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.882	-0.937	24.532	0.040	0.040	0.000	0.000	0.000	0.000
25	A	24	TRP	0	-0.085	-0.050	22.604	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.821	0.897	18.022	0.030	0.030	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.005	-0.011	22.255	0.026	0.026	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.018	0.004	16.640	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.006	0.018	20.329	0.013	0.013	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.024	-0.020	18.298	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.720	-0.853	20.316	-0.342	-0.342	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.958	0.973	20.608	0.215	0.215	0.000	0.000	0.000	0.000
33	A	32	PRO	0	0.022	0.005	18.454	0.020	0.020	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.035	0.024	16.226	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.012	0.003	16.568	0.040	0.040	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.879	0.916	17.117	0.147	0.147	0.000	0.000	0.000	0.000
37	A	36	MET	0	-0.024	-0.001	12.036	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.008	-0.011	12.848	0.084	0.084	0.000	0.000	0.000	0.000
39	A	38	SER	0	0.010	0.019	14.220	0.099	0.099	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.774	-0.849	12.927	0.065	0.065	0.000	0.000	0.000	0.000
41	A	40	CYS	0	-0.078	-0.012	9.307	0.075	0.075	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.007	-0.005	10.851	0.211	0.211	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.762	0.857	13.338	-0.404	-0.404	0.000	0.000	0.000	0.000
44	A	43	MET	0	0.040	0.001	16.812	0.011	0.011	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.005	-0.006	18.760	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.754	-0.858	12.855	0.696	0.696	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.045	-0.013	15.157	0.021	0.021	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.008	0.010	17.621	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.898	-0.946	17.406	0.402	0.402	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.062	-0.024	12.581	0.037	0.037	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.013	0.006	16.602	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.047	-0.028	17.930	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	52	THR	0	-0.011	-0.004	20.793	0.023	0.023	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.047	-0.025	23.695	0.008	0.008	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.011	-0.013	20.242	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.923	-0.960	22.751	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.861	-0.911	23.956	-0.178	-0.178	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.017	0.004	23.790	0.006	0.006	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.001	0.009	25.812	0.007	0.007	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.798	0.880	29.277	0.128	0.128	0.000	0.000	0.000	0.000
61	A	60	GLN	0	0.003	0.001	26.025	0.018	0.018	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.979	0.986	30.531	0.044	0.044	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.847	0.923	31.828	0.034	0.034	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.068	0.044	31.995	0.001	0.001	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.030	-0.020	29.039	0.015	0.015	0.000	0.000	0.000	0.000
66	A	65	PRO	0	-0.002	-0.009	30.025	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	66	GLN	0	0.000	0.000	31.030	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.032	0.029	25.973	0.008	0.008	0.000	0.000	0.000	0.000
69	A	68	HIS	0	0.035	0.021	22.926	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.029	0.027	23.022	0.012	0.012	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.021	-0.027	16.873	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.027	-0.049	19.677	0.022	0.022	0.000	0.000	0.000	0.000
73	A	72	PHE	0	0.006	-0.002	11.895	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.028	-0.017	17.377	0.056	0.056	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.795	-0.915	18.739	-0.717	-0.717	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.035	-0.008	19.010	0.064	0.064	0.000	0.000	0.000	0.000
77	A	76	THR	0	-0.022	-0.010	22.128	0.020	0.020	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.815	-0.911	25.351	-0.244	-0.244	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.901	-0.944	27.647	-0.235	-0.235	0.000	0.000	0.000	0.000
80	A	79	ASN	0	0.009	-0.011	23.057	0.046	0.046	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.004	0.005	24.586	0.010	0.010	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.834	-0.909	27.561	-0.209	-0.209	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.060	-0.043	27.153	0.032	0.032	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.016	0.007	24.649	0.016	0.016	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.020	-0.022	27.906	0.016	0.016	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.855	0.927	30.840	0.165	0.165	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.761	-0.828	28.149	-0.158	-0.158	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.021	-0.008	27.295	0.013	0.013	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.015	0.006	32.603	0.005	0.005	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.794	-0.886	35.747	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.875	0.943	37.656	0.075	0.075	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.062	-0.036	36.119	0.003	0.003	0.000	0.000	0.000	0.000
93	A	92	PRO	0	-0.042	0.001	31.875	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	93	THR	0	0.024	-0.029	29.788	0.013	0.013	0.000	0.000	0.000	0.000
95	A	94	TYR	0	-0.034	-0.022	26.818	0.014	0.014	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.880	-0.937	27.875	-0.096	-0.096	0.000	0.000	0.000	0.000
97	A	96	ALA	0	-0.068	-0.042	25.363	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	97	ALA	0	-0.011	-0.003	23.943	0.011	0.011	0.000	0.000	0.000	0.000
99	A	98	HIS	0	-0.026	-0.006	18.916	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.035	-0.020	19.522	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.021	-0.003	13.250	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.060	0.024	16.223	0.031	0.031	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.019	-0.020	14.192	-0.133	-0.133	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.047	-0.023	13.766	-0.168	-0.168	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.039	0.008	15.444	0.078	0.078	0.000	0.000	0.000	0.000
106	A	105	VAL	0	-0.025	-0.005	18.099	0.062	0.062	0.000	0.000	0.000	0.000
107	A	106	PRO	0	-0.006	-0.007	21.534	0.019	0.019	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.853	-0.924	24.814	-0.409	-0.409	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.023	-0.014	27.452	0.022	0.022	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.004	0.011	26.182	0.025	0.025	0.000	0.000	0.000	0.000
111	A	110	MET	0	0.019	0.009	22.344	0.024	0.024	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.015	-0.013	27.059	0.020	0.020	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.780	0.872	30.579	0.252	0.252	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.011	0.004	25.593	0.019	0.019	0.000	0.000	0.000	0.000
115	A	114	ALA	0	-0.022	-0.015	29.666	0.018	0.018	0.000	0.000	0.000	0.000
116	A	115	SER	0	-0.085	-0.037	30.968	0.020	0.020	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.031	0.025	32.462	0.018	0.018	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.830	0.894	32.976	0.122	0.122	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.040	0.014	29.057	0.004	0.004	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.028	0.032	29.172	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.923	0.971	29.498	0.129	0.129	0.000	0.000	0.000	0.000
122	A	121	TYR	0	-0.039	-0.039	28.836	0.013	0.013	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.013	0.026	23.221	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.868	0.927	23.269	0.189	0.189	0.000	0.000	0.000	0.000
125	A	124	THR	0	0.001	0.009	17.081	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.020	0.011	19.183	0.025	0.025	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.882	0.941	12.775	0.765	0.765	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.819	-0.911	14.798	-0.811	-0.811	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.031	-0.007	10.335	-0.209	-0.209	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.037	-0.021	9.660	-0.334	-0.334	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.000	0.001	7.685	-0.353	-0.353	0.000	0.000	0.000	0.000
132	A	131	LEU	0	0.020	0.013	10.697	0.248	0.248	0.000	0.000	0.000	0.000
133	A	132	PHE	0	-0.018	-0.012	7.368	0.087	0.087	0.000	0.000	0.000	0.000
134	A	133	ILE	0	0.012	0.002	12.455	0.027	0.027	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.022	0.008	8.465	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.859	0.893	10.389	0.156	0.156	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.743	-0.831	11.516	0.220	0.220	0.000	0.000	0.000	0.000
138	A	137	HIS	0	0.057	0.046	7.866	-0.120	-0.120	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.822	0.884	7.365	-0.868	-0.868	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.007	0.012	9.863	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	140	PHE	0	-0.011	-0.005	10.616	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.029	-0.011	12.387	0.098	0.098	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.010	-0.001	15.022	-0.077	-0.077	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.020	-0.012	17.549	0.012	0.012	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.866	-0.904	19.787	-0.279	-0.279	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.041	0.000	22.734	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	HIS	0	0.060	0.032	24.895	0.010	0.010	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.010	0.006	24.603	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.017	-0.002	25.664	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.029	0.010	27.643	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.097	-0.069	26.610	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.031	-0.035	24.499	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	152	TYR	0	-0.072	-0.068	26.756	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.063	0.044	31.443	0.012	0.012	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.043	-0.039	34.267	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.936	0.963	32.911	0.178	0.178	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.025	0.037	31.560	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.062	-0.031	31.352	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.062	-0.040	32.607	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.013	0.002	23.556	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	160	ASN	0	0.016	0.009	25.943	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	161	ILE	0	0.056	0.016	23.578	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.792	-0.851	22.292	-0.487	-0.487	0.000	0.000	0.000	0.000
164	A	163	HIS	0	0.013	0.024	20.372	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.008	0.015	18.885	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.005	-0.004	17.908	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.953	0.978	15.963	0.589	0.589	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.859	0.924	14.356	0.428	0.428	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.031	-0.012	13.193	-0.146	-0.146	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.014	-0.039	12.030	-0.233	-0.233	0.000	0.000	0.000	0.000
171	A	170	THR	0	0.004	-0.013	10.218	-0.281	-0.281	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.066	-0.014	7.350	-0.564	-0.564	0.000	0.000	0.000	0.000
173	A	172	CYS	0	-0.061	-0.032	6.729	-0.672	-0.672	0.000	0.000	0.000	0.000
174	A	173	THR	0	0.038	0.022	6.698	-0.953	-0.953	0.000	0.000	0.000	0.000
175	A	174	THR	0	0.018	0.026	3.859	-1.570	-1.097	0.000	-0.179	-0.294	0.000
176	A	175	MET	0	-0.077	-0.031	2.083	-15.610	-17.065	12.613	-4.346	-6.813	-0.038
177	A	176	ASN	0	-0.010	-0.004	3.076	0.532	1.189	0.104	0.355	-1.116	-0.005
178	A	177	VAL	0	-0.031	-0.013	4.580	2.057	2.182	-0.001	-0.006	-0.117	0.000
179	A	178	ALA	0	0.055	0.020	7.751	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	179	PRO	0	-0.082	-0.030	10.224	0.273	0.273	0.000	0.000	0.000	0.000
181	A	180	ILE	0	0.007	0.015	13.068	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.005	-0.006	16.334	0.030	0.030	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.771	0.871	18.015	0.210	0.210	0.000	0.000	0.000	0.000
184	A	183	TYR	0	-0.027	-0.036	20.007	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.033	0.022	22.757	0.031	0.031	0.000	0.000	0.000	0.000
186	A	185	SER	0	-0.016	-0.013	25.945	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.082	-0.044	29.103	0.003	0.003	0.000	0.000	0.000	0.000
188	A	187	SER	0	-0.033	-0.029	26.272	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	188	THR	0	-0.030	-0.027	28.221	0.004	0.004	0.000	0.000	0.000	0.000
190	A	189	PRO	0	0.052	0.003	28.621	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.007	0.009	28.353	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.038	0.004	23.427	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.862	-0.897	24.025	-0.273	-0.273	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.796	0.866	24.959	0.359	0.359	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.020	-0.004	20.498	-0.054	-0.054	0.000	0.000	0.000	0.000
196	A	195	ALA	0	0.040	0.017	20.311	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	196	MET	0	-0.012	-0.016	20.590	-0.054	-0.054	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.049	-0.019	21.389	0.018	0.018	0.000	0.000	0.000	0.000
199	A	198	LEU	0	0.002	0.009	14.560	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	199	GLN	0	0.024	-0.004	16.613	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.955	0.971	17.723	0.388	0.388	0.000	0.000	0.000	0.000
202	A	201	GLU	-1	-0.818	-0.893	15.784	-0.993	-0.993	0.000	0.000	0.000	0.000
203	A	202	ILE	0	0.017	0.013	12.375	-0.135	-0.135	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.763	-0.873	13.908	-0.880	-0.880	0.000	0.000	0.000	0.000
205	A	204	MET	0	-0.060	0.001	16.524	0.013	0.013	0.000	0.000	0.000	0.000
206	A	205	SER	0	0.033	0.008	11.724	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	206	VAL	0	-0.022	-0.015	12.623	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.122	-0.080	13.965	0.056	0.056	0.000	0.000	0.000	0.000
209	A	208	GLN	0	-0.044	-0.024	15.246	0.118	0.118	0.000	0.000	0.000	0.000
210	A	209	GLY	0	-0.021	-0.009	13.261	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.031	-0.009	10.584	-0.177	-0.177	0.000	0.000	0.000	0.000
212	A	211	ILE	0	-0.018	0.003	6.773	-0.720	-0.720	0.000	0.000	0.000	0.000
213	A	212	ASN	0	-0.056	-0.027	8.089	0.347	0.347	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.046	0.025	8.550	-0.159	-0.159	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.925	0.951	10.749	0.097	0.097	0.000	0.000	0.000	0.000
216	A	215	GLU	-1	-0.849	-0.921	12.851	-0.362	-0.362	0.000	0.000	0.000	0.000
217	A	216	GLY	0	0.000	0.006	13.725	0.037	0.037	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.948	0.962	15.468	-0.162	-0.162	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.007	0.015	15.636	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.888	0.943	14.457	0.396	0.396	0.000	0.000	0.000	0.000
221	A	220	SER	0	0.053	0.030	9.834	0.159	0.159	0.000	0.000	0.000	0.000
222	A	221	GLN	0	0.000	0.003	12.229	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	222	PHE	0	0.015	-0.008	12.374	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.007	0.013	14.584	0.014	0.014	0.000	0.000	0.000	0.000
225	A	224	ILE	0	0.006	0.003	17.209	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.006	-0.010	19.454	0.046	0.046	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.691	-0.789	22.338	-0.265	-0.265	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.805	0.850	22.974	0.146	0.146	0.000	0.000	0.000	0.000
229	A	228	ALA	0	0.037	0.022	26.247	0.018	0.018	0.000	0.000	0.000	0.000
230	A	229	VAL	0	-0.029	-0.005	23.578	0.019	0.019	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.787	-0.867	25.769	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	231	LEU	0	0.032	0.023	27.466	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.862	0.938	29.987	0.019	0.019	0.000	0.000	0.000	0.000
234	A	233	SER	0	0.008	-0.034	25.967	0.012	0.012	0.000	0.000	0.000	0.000
235	A	234	PRO	0	-0.033	-0.010	26.285	0.009	0.009	0.000	0.000	0.000	0.000
236	A	235	LEU	0	-0.019	-0.005	27.876	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.031	-0.003	29.764	0.004	0.004	0.000	0.000	0.000	0.000
238	A	237	HIS	1	0.826	0.900	30.243	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.870	-0.920	25.793	0.065	0.065	0.000	0.000	0.000	0.000
240	A	239	LEU	0	0.044	0.013	29.105	0.003	0.003	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.041	-0.007	24.274	0.010	0.010	0.000	0.000	0.000	0.000
242	A	241	TYR	0	0.011	-0.030	24.087	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	242	GLN	0	0.041	0.027	17.941	0.019	0.019	0.000	0.000	0.000	0.000
244	A	243	ALA	0	-0.037	-0.023	23.385	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	244	ALA	0	0.023	0.011	24.952	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	245	ALA	0	-0.007	-0.012	25.561	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.066	-0.080	20.968	0.005	0.005	0.000	0.000	0.000	0.000
248	A	247	ASP	-1	-0.838	-0.901	26.665	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.045	-0.019	29.420	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.042	-0.011	30.102	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	ASN	0	-0.069	-0.039	30.237	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	251	ILE	0	-0.014	-0.010	24.619	0.011	0.011	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.833	-0.903	26.088	-0.035	-0.035	0.000	0.000	0.000	0.000
254	A	253	ASN	0	-0.072	-0.042	23.942	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.793	-0.860	19.858	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	ILE	0	-0.047	-0.016	22.700	0.028	0.028	0.000	0.000	0.000	0.000
257	A	256	TYR	0	0.016	-0.005	25.535	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	257	SER	0	-0.013	-0.019	27.849	0.003	0.003	0.000	0.000	0.000	0.000
259	A	258	TYR	0	-0.003	0.014	29.396	0.001	0.001	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.050	-0.033	33.712	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	260	THR	0	-0.003	0.014	33.469	0.004	0.004	0.000	0.000	0.000	0.000
262	A	261	VAL	0	-0.013	-0.005	36.719	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	262	ASP	-1	-0.765	-0.864	36.961	0.091	0.091	0.000	0.000	0.000	0.000
264	A	263	ALA	0	0.035	0.014	38.412	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	GLY	0	-0.070	-0.033	40.825	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	265	GLY	0	0.007	0.011	41.803	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	266	ARG	1	0.862	0.905	41.247	-0.056	-0.056	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.870	-0.944	40.314	0.059	0.059	0.000	0.000	0.000	0.000
269	A	268	GLN	0	-0.042	-0.017	36.616	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	269	GLN	0	0.035	0.014	36.026	0.007	0.007	0.000	0.000	0.000	0.000
271	A	270	ARG	1	0.845	0.930	27.586	-0.131	-0.131	0.000	0.000	0.000	0.000
272	A	271	GLN	0	0.004	-0.011	29.219	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	272	VAL	0	-0.061	-0.037	23.900	0.011	0.011	0.000	0.000	0.000	0.000
274	A	273	VAL	0	0.016	0.018	19.831	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	274	LEU	0	0.003	0.004	20.933	0.029	0.029	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.036	0.021	16.941	-0.020	-0.020	0.000	0.000	0.000	0.000
277	A	276	GLU	-1	-0.839	-0.922	11.318	0.376	0.376	0.000	0.000	0.000	0.000
278	A	277	ASP	-1	-0.869	-0.926	14.485	0.411	0.411	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.754	-0.864	16.350	0.232	0.232	0.000	0.000	0.000	0.000
280	A	279	ASP	-1	-0.799	-0.902	18.357	0.353	0.353	0.000	0.000	0.000	0.000
281	A	280	ILE	0	-0.032	0.000	19.295	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	TRP	0	0.027	0.030	18.236	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.006	-0.020	13.737	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.070	-0.043	18.099	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	284	MET	0	-0.038	-0.005	20.044	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	285	ARG	1	0.794	0.867	14.181	-0.243	-0.243	0.000	0.000	0.000	0.000
287	A	286	HIS	0	0.008	0.009	16.241	-0.034	-0.034	0.000	0.000	0.000	0.000
288	A	287	LEU	0	-0.001	0.003	21.677	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	288	HIS	0	0.080	0.069	25.054	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	289	ILE	0	0.076	0.037	28.551	0.012	0.012	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.042	-0.036	30.349	0.004	0.004	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.861	-0.921	28.676	0.196	0.196	0.000	0.000	0.000	0.000
293	A	292	VAL	0	0.004	-0.003	26.129	0.008	0.008	0.000	0.000	0.000	0.000
294	A	293	PHE	0	0.012	0.005	28.980	0.005	0.005	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.821	0.911	32.319	-0.155	-0.155	0.000	0.000	0.000	0.000
296	A	295	LYS	1	0.881	0.938	26.735	-0.226	-0.226	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.056	0.023	27.122	0.011	0.011	0.000	0.000	0.000	0.000
298	A	297	LYS	1	0.827	0.895	29.498	-0.132	-0.132	0.000	0.000	0.000	0.000
299	A	298	SER	0	-0.010	-0.008	31.959	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	299	SER	0	0.070	0.049	27.708	0.004	0.004	0.000	0.000	0.000	0.000
301	A	300	PHE	0	0.010	0.007	30.056	0.005	0.005	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.819	-0.878	31.759	0.142	0.142	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.941	-0.988	31.445	0.217	0.217	0.000	0.000	0.000	0.000
304	A	303	PHE	0	-0.011	0.000	27.344	0.002	0.002	0.000	0.000	0.000	0.000
305	A	304	CYS	0	-0.010	-0.018	31.286	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	305	VAL	0	0.009	-0.004	34.629	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	306	SER	0	-0.065	-0.028	31.069	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	307	ALA	0	0.034	0.006	32.186	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	308	ARG	1	0.801	0.866	33.643	-0.136	-0.136	0.000	0.000	0.000	0.000
310	A	309	ARG	1	0.885	0.946	36.158	-0.182	-0.182	0.000	0.000	0.000	0.000
311	A	310	LEU	0	-0.024	-0.004	30.737	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	311	GLN	0	-0.044	-0.022	35.014	0.008	0.008	0.000	0.000	0.000	0.000
313	A	312	GLY	0	-0.005	0.007	37.914	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	313	LEU	0	-0.016	-0.002	39.940	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	314	ARG	1	0.918	0.932	42.166	-0.129	-0.129	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.792	-0.876	40.038	0.137	0.137	0.000	0.000	0.000	0.000
317	A	316	SER	0	-0.033	-0.015	42.940	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	317	GLN	0	-0.017	0.000	45.728	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	318	GLN	0	-0.030	-0.020	43.650	0.003	0.003	0.000	0.000	0.000	0.000
320	A	319	GLY	0	0.054	0.023	45.080	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.904	-0.957	44.200	0.081	0.081	0.000	0.000	0.000	0.000
322	A	321	GLY	0	0.015	0.007	42.613	0.003	0.003	0.000	0.000	0.000	0.000
323	A	322	GLY	0	0.030	0.009	38.367	0.004	0.004	0.000	0.000	0.000	0.000
324	A	323	ALA	0	0.042	0.030	38.249	0.005	0.005	0.000	0.000	0.000	0.000
325	A	324	GLY	0	0.018	0.014	39.924	0.001	0.001	0.000	0.000	0.000	0.000
326	A	325	ALA	0	-0.017	-0.007	38.560	0.002	0.002	0.000	0.000	0.000	0.000
327	A	326	LEU	0	0.036	0.019	33.806	0.005	0.005	0.000	0.000	0.000	0.000
328	A	327	LYS	1	0.844	0.906	37.079	-0.086	-0.086	0.000	0.000	0.000	0.000
329	A	328	GLN	0	0.000	0.005	39.766	0.000	0.000	0.000	0.000	0.000	0.000
330	A	329	MET	0	-0.017	0.006	34.318	0.005	0.005	0.000	0.000	0.000	0.000
331	A	330	LEU	0	-0.014	-0.019	33.566	0.004	0.004	0.000	0.000	0.000	0.000
332	A	331	LYS	1	0.855	0.934	36.892	-0.107	-0.107	0.000	0.000	0.000	0.000
333	A	332	ASP	-1	-0.847	-0.915	39.718	0.117	0.117	0.000	0.000	0.000	0.000
334	A	333	LEU	0	-0.029	-0.006	34.918	0.003	0.003	0.000	0.000	0.000	0.000
335	A	334	PRO	0	0.035	0.012	34.200	0.011	0.011	0.000	0.000	0.000	0.000
336	A	335	GLN	0	-0.030	-0.006	31.431	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	336	HIS	0	0.052	0.026	29.341	0.022	0.022	0.000	0.000	0.000	0.000
338	A	337	ARG	1	0.835	0.902	28.803	-0.159	-0.159	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.764	-0.859	25.163	0.185	0.185	0.000	0.000	0.000	0.000
340	A	339	GLN	0	0.016	0.004	23.412	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	340	MET	0	-0.019	-0.001	27.099	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	341	GLN	0	-0.031	-0.028	27.452	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.843	0.930	20.251	-0.337	-0.337	0.000	0.000	0.000	0.000
344	A	343	TYR	0	0.013	-0.021	26.240	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	344	SER	0	-0.067	-0.030	28.777	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	345	LEU	0	0.014	0.020	24.629	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	346	HIS	0	0.031	0.009	23.328	-0.025	-0.025	0.000	0.000	0.000	0.000
348	A	347	LEU	0	-0.054	-0.016	28.363	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	348	ASP	-1	-0.856	-0.913	31.963	0.078	0.078	0.000	0.000	0.000	0.000
350	A	349	MET	0	0.045	0.031	24.949	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	350	SER	0	-0.020	-0.035	29.738	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	351	ASN	0	-0.063	-0.034	31.294	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	352	ALA	0	0.068	0.034	33.077	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	353	ILE	0	0.015	0.014	28.652	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	354	ASN	0	-0.042	-0.031	33.201	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	355	MET	0	-0.080	-0.029	35.888	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	356	ALA	0	0.031	0.029	34.994	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	357	PHE	0	-0.027	-0.004	34.748	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	358	SER	0	0.021	0.004	37.222	0.001	0.001	0.000	0.000	0.000	0.000
360	A	359	SER	0	0.038	-0.003	40.724	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	360	THR	0	-0.010	0.013	42.432	0.000	0.000	0.000	0.000	0.000	0.000
362	A	361	ILE	0	0.061	0.043	36.257	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	362	ASP	-1	-0.801	-0.883	38.321	0.043	0.043	0.000	0.000	0.000	0.000
364	A	363	SER	0	-0.030	-0.029	39.576	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	364	CYS	0	-0.061	-0.021	38.687	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	365	THR	0	0.009	-0.002	34.700	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	366	LYS	1	0.811	0.884	37.275	-0.035	-0.035	0.000	0.000	0.000	0.000
368	A	367	ALA	0	0.067	0.048	39.934	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	368	GLU	-1	-0.819	-0.897	34.939	0.006	0.006	0.000	0.000	0.000	0.000
370	A	369	GLN	0	0.029	0.004	32.011	0.001	0.001	0.000	0.000	0.000	0.000
371	A	370	ASN	0	0.010	0.016	36.443	0.005	0.005	0.000	0.000	0.000	0.000
372	A	371	ILE	0	-0.034	-0.018	38.295	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	372	VAL	0	-0.055	-0.018	32.352	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	373	THR	0	-0.019	-0.034	33.583	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	374	GLU	-1	-0.884	-0.925	35.735	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	375	GLU	-1	-0.928	-0.963	37.957	0.035	0.035	0.000	0.000	0.000	0.000
377	A	376	GLU	-1	-0.882	-0.924	39.801	0.028	0.028	0.000	0.000	0.000	0.000
378	A	377	GLN	0	-0.074	-0.060	39.673	0.005	0.005	0.000	0.000	0.000	0.000
379	A	378	ASP	-1	-0.905	-0.947	40.752	0.046	0.046	0.000	0.000	0.000	0.000
380	A	379	GLY	0	0.034	0.041	41.536	0.001	0.001	0.000	0.000	0.000	0.000
381	A	380	ASN	0	-0.094	-0.053	42.519	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	381	LYS	1	0.895	0.943	40.611	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	382	VAL	0	0.001	0.014	41.917	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	383	ARG	1	0.832	0.890	44.063	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	384	ASP	-1	-0.834	-0.915	46.255	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	385	PHE	0	0.059	0.013	41.025	0.002	0.002	0.000	0.000	0.000	0.000
387	A	386	ILE	0	-0.001	0.004	44.537	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	387	GLY	0	0.032	0.014	47.123	0.001	0.001	0.000	0.000	0.000	0.000
389	A	388	GLU	-1	-0.846	-0.920	43.296	0.015	0.015	0.000	0.000	0.000	0.000
390	A	389	VAL	0	0.001	0.001	42.548	0.002	0.002	0.000	0.000	0.000	0.000
391	A	390	ALA	0	-0.019	-0.004	44.910	0.001	0.001	0.000	0.000	0.000	0.000
392	A	391	SER	0	0.003	-0.002	46.760	0.001	0.001	0.000	0.000	0.000	0.000
393	A	392	VAL	0	-0.011	-0.007	41.936	0.002	0.002	0.000	0.000	0.000	0.000
394	A	393	VAL	0	-0.030	-0.023	45.344	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	394	VAL	0	-0.004	-0.004	47.185	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	395	ASP	-1	-0.758	-0.867	46.573	0.014	0.014	0.000	0.000	0.000	0.000
397	A	396	ARG	1	0.943	0.963	47.059	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	397	ARG	1	0.835	0.915	45.930	-0.023	-0.023	0.000	0.000	0.000	0.000
399	A	398	VAL	0	-0.009	0.011	41.645	0.001	0.001	0.000	0.000	0.000	0.000
400	A	399	SER	0	0.042	0.034	39.240	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	400	THR	0	0.034	-0.006	41.872	0.001	0.001	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.813	-0.896	34.571	-0.023	-0.023	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.787	-0.907	37.113	0.002	0.002	0.000	0.000	0.000	0.000
404	A	403	LYS	1	0.802	0.901	38.747	0.005	0.005	0.000	0.000	0.000	0.000
405	A	404	LEU	0	-0.002	-0.004	38.599	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	405	ARG	1	0.793	0.875	31.968	0.002	0.002	0.000	0.000	0.000	0.000
407	A	406	CYS	0	-0.014	0.004	36.868	0.000	0.000	0.000	0.000	0.000	0.000
408	A	407	LEU	0	-0.010	-0.012	39.607	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	408	MET	0	-0.026	-0.008	34.308	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	409	LEU	0	0.020	0.003	33.678	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	410	CYS	0	-0.069	-0.031	37.219	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	411	VAL	0	-0.028	-0.022	39.085	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	412	LEU	0	-0.044	-0.025	33.787	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	413	ALA	0	-0.036	0.003	37.616	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	414	LYS	1	0.815	0.900	39.223	0.027	0.027	0.000	0.000	0.000	0.000
416	A	415	ASN	0	-0.081	-0.035	39.771	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	416	GLY	0	0.053	0.022	41.116	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	417	THR	0	-0.044	-0.014	44.348	0.006	0.006	0.000	0.000	0.000	0.000
419	A	418	SER	0	-0.031	-0.018	46.877	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	419	SER	0	0.040	-0.022	49.770	0.001	0.001	0.000	0.000	0.000	0.000
421	A	420	HIS	0	-0.022	0.002	50.770	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	421	GLU	-1	-0.771	-0.860	49.588	-0.027	-0.027	0.000	0.000	0.000	0.000
423	A	422	LEU	0	0.027	0.011	44.613	0.002	0.002	0.000	0.000	0.000	0.000
424	A	423	ASN	0	-0.023	-0.012	48.600	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	424	ASN	0	0.004	-0.012	50.513	0.003	0.003	0.000	0.000	0.000	0.000
426	A	425	LEU	0	-0.005	0.021	46.263	0.003	0.003	0.000	0.000	0.000	0.000
427	A	426	LEU	0	0.016	-0.011	44.643	0.002	0.002	0.000	0.000	0.000	0.000
428	A	427	ASP	-1	-0.809	-0.885	48.087	-0.030	-0.030	0.000	0.000	0.000	0.000
429	A	428	ASN	0	-0.066	-0.043	51.450	0.004	0.004	0.000	0.000	0.000	0.000
430	A	429	ALA	0	-0.019	-0.004	46.223	0.002	0.002	0.000	0.000	0.000	0.000
431	A	430	ASN	0	-0.091	-0.047	47.610	0.001	0.001	0.000	0.000	0.000	0.000
432	A	431	ILE	0	0.007	0.020	43.565	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	432	ALA	0	0.044	0.019	46.334	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	433	THR	0	0.049	0.002	46.022	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	434	PRO	0	-0.007	-0.006	44.611	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	435	SER	0	0.023	0.013	41.653	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	436	ARG	1	0.782	0.875	41.405	0.035	0.035	0.000	0.000	0.000	0.000
438	A	437	SER	0	-0.027	0.001	39.562	0.002	0.002	0.000	0.000	0.000	0.000
439	A	438	ALA	0	0.050	0.023	37.448	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	439	ILE	0	-0.004	0.001	37.604	0.000	0.000	0.000	0.000	0.000	0.000
441	A	440	TYR	0	0.034	-0.007	39.469	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	441	ASN	0	-0.052	-0.052	36.734	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	442	LEU	0	0.025	0.019	34.195	-0.010	-0.010	0.000	0.000	0.000	0.000
444	A	443	GLU	-1	-0.877	-0.922	35.756	-0.079	-0.079	0.000	0.000	0.000	0.000
445	A	444	MET	0	-0.070	-0.025	35.333	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	445	LEU	0	-0.026	-0.002	30.153	-0.013	-0.013	0.000	0.000	0.000	0.000
447	A	446	GLY	0	-0.024	-0.016	32.666	0.001	0.001	0.000	0.000	0.000	0.000
448	A	447	ALA	0	-0.016	-0.019	35.020	0.005	0.005	0.000	0.000	0.000	0.000
449	A	448	THR	0	-0.076	-0.032	36.639	0.005	0.005	0.000	0.000	0.000	0.000
450	A	449	VAL	0	0.070	0.038	39.342	0.005	0.005	0.000	0.000	0.000	0.000
451	A	450	VAL	0	-0.003	0.003	41.745	0.006	0.006	0.000	0.000	0.000	0.000
452	A	451	ALA	0	-0.015	-0.022	45.382	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	452	ASP	-1	-0.876	-0.925	47.082	-0.052	-0.052	0.000	0.000	0.000	0.000
454	A	453	ARG	1	0.876	0.940	42.211	0.085	0.085	0.000	0.000	0.000	0.000
455	A	454	ARG	1	0.891	0.946	44.863	0.064	0.064	0.000	0.000	0.000	0.000
456	A	455	GLY	0	0.086	0.046	42.374	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	456	ARG	1	0.930	0.972	36.448	0.095	0.095	0.000	0.000	0.000	0.000
458	A	457	LYS	1	0.942	0.962	38.216	0.076	0.076	0.000	0.000	0.000	0.000
459	A	458	PRO	0	0.052	0.022	36.976	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	459	LYS	1	0.860	0.917	29.705	0.077	0.077	0.000	0.000	0.000	0.000
461	A	460	THR	0	-0.015	0.000	33.626	0.010	0.010	0.000	0.000	0.000	0.000
462	A	461	MET	0	-0.047	-0.018	26.909	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	462	LYS	1	0.889	0.930	28.154	0.014	0.014	0.000	0.000	0.000	0.000
464	A	463	ARG	1	0.814	0.880	26.789	-0.020	-0.020	0.000	0.000	0.000	0.000
465	A	464	ILE	0	-0.043	0.011	24.506	0.008	0.008	0.000	0.000	0.000	0.000
466	A	465	GLU	-1	-0.953	-0.972	28.840	0.051	0.051	0.000	0.000	0.000	0.000
467	A	466	ARG	1	0.790	0.841	24.116	-0.084	-0.084	0.000	0.000	0.000	0.000
468	A	467	ASP	-1	-0.894	-0.939	30.447	0.110	0.110	0.000	0.000	0.000	0.000
469	A	468	MET	0	-0.060	-0.026	28.256	0.012	0.012	0.000	0.000	0.000	0.000
470	A	469	PRO	0	0.023	0.021	31.237	-0.008	-0.008	0.000	0.000	0.000	0.000
471	A	470	TYR	0	-0.026	-0.018	29.875	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	471	VAL	0	0.087	0.039	34.209	-0.005	-0.005	0.000	0.000	0.000	0.000
473	A	472	LEU	0	-0.021	0.001	35.287	-0.007	-0.007	0.000	0.000	0.000	0.000
474	A	473	SER	0	-0.109	-0.072	30.235	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	474	ARG	1	0.925	0.949	31.138	-0.033	-0.033	0.000	0.000	0.000	0.000
476	A	475	TRP	0	-0.012	-0.018	28.073	0.000	0.000	0.000	0.000	0.000	0.000
477	A	476	THR	0	0.009	-0.010	24.876	0.018	0.018	0.000	0.000	0.000	0.000
478	A	477	PRO	0	0.017	0.018	23.257	-0.009	-0.009	0.000	0.000	0.000	0.000
479	A	478	ILE	0	0.009	-0.001	24.510	0.010	0.010	0.000	0.000	0.000	0.000
480	A	479	VAL	0	0.009	-0.004	19.269	0.001	0.001	0.000	0.000	0.000	0.000
481	A	480	LYS	1	0.894	0.944	20.152	-0.164	-0.164	0.000	0.000	0.000	0.000
482	A	481	ASP	-1	-0.749	-0.825	20.947	0.058	0.058	0.000	0.000	0.000	0.000
483	A	482	LEU	0	-0.001	-0.007	20.666	0.006	0.006	0.000	0.000	0.000	0.000
484	A	483	MET	0	-0.043	0.000	15.633	0.013	0.013	0.000	0.000	0.000	0.000
485	A	484	GLU	-1	-0.753	-0.871	18.041	0.172	0.172	0.000	0.000	0.000	0.000
486	A	485	TYR	0	-0.036	-0.045	20.183	0.020	0.020	0.000	0.000	0.000	0.000
487	A	486	ILE	0	-0.017	-0.012	16.582	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	487	ALA	0	-0.059	-0.025	16.497	0.011	0.011	0.000	0.000	0.000	0.000
489	A	488	THR	0	-0.045	-0.026	17.673	0.053	0.053	0.000	0.000	0.000	0.000
490	A	489	GLY	0	-0.009	0.001	20.399	-0.011	-0.011	0.000	0.000	0.000	0.000
491	A	490	GLN	0	-0.024	-0.023	22.045	-0.016	-0.016	0.000	0.000	0.000	0.000
492	A	491	LEU	0	-0.043	0.002	21.683	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	492	ASP	-1	-0.789	-0.879	24.322	-0.048	-0.048	0.000	0.000	0.000	0.000
494	A	493	LEU	0	-0.015	-0.002	25.175	-0.017	-0.017	0.000	0.000	0.000	0.000
495	A	494	GLU	-1	-0.874	-0.944	27.012	-0.095	-0.095	0.000	0.000	0.000	0.000
496	A	495	SER	0	-0.031	-0.003	27.710	-0.007	-0.007	0.000	0.000	0.000	0.000
497	A	496	TYR	0	0.047	0.008	23.373	-0.014	-0.014	0.000	0.000	0.000	0.000
498	A	497	PRO	0	0.062	0.054	24.296	0.001	0.001	0.000	0.000	0.000	0.000
499	A	498	ALA	0	0.001	-0.008	21.633	-0.016	-0.016	0.000	0.000	0.000	0.000
500	A	499	VAL	0	-0.036	-0.005	21.136	0.014	0.014	0.000	0.000	0.000	0.000
501	A	500	ARG	1	0.778	0.855	16.828	0.582	0.582	0.000	0.000	0.000	0.000
502	A	501	ASP	-1	-0.778	-0.871	19.966	-0.355	-0.355	0.000	0.000	0.000	0.000
503	A	502	GLY	0	0.084	0.049	22.448	0.029	0.029	0.000	0.000	0.000	0.000
504	A	503	PRO	0	0.012	-0.013	23.849	0.021	0.021	0.000	0.000	0.000	0.000
505	A	504	SER	0	-0.070	-0.031	19.851	0.018	0.018	0.000	0.000	0.000	0.000
506	A	505	VAL	0	-0.062	-0.025	19.496	0.025	0.025	0.000	0.000	0.000	0.000
507	A	506	VAL	0	-0.003	0.010	21.989	0.004	0.004	0.000	0.000	0.000	0.000
508	A	507	GLN	0	-0.025	-0.015	24.046	0.016	0.016	0.000	0.000	0.000	0.000
509	A	508	PRO	0	-0.012	-0.004	25.856	-0.010	-0.010	0.000	0.000	0.000	0.000
510	A	509	LYS	1	1.000	1.011	29.018	-0.013	-0.013	0.000	0.000	0.000	0.000
511	A	561	GLU	-1	-0.851	-0.905	8.500	2.156	2.156	0.000	0.000	0.000	0.000
512	A	562	SER	0	-0.013	-0.067	5.348	0.350	0.350	0.000	0.000	0.000	0.000
513	A	563	ALA	0	-0.031	-0.005	6.193	0.909	0.909	0.000	0.000	0.000	0.000
514	A	564	LYS	1	0.867	0.918	8.302	-0.834	-0.834	0.000	0.000	0.000	0.000
515	A	565	PRO	0	-0.006	0.013	8.670	0.426	0.426	0.000	0.000	0.000	0.000
516	A	566	LYS	1	0.822	0.904	4.442	-4.173	-4.047	-0.001	-0.024	-0.100	0.000
517	A	567	LEU	0	-0.006	-0.002	8.746	-0.243	-0.243	0.000	0.000	0.000	0.000
518	A	568	PHE	0	0.006	0.005	6.494	0.063	0.063	0.000	0.000	0.000	0.000
519	A	569	VAL	0	0.015	0.003	11.643	0.050	0.050	0.000	0.000	0.000	0.000
520	A	570	PHE	0	-0.016	-0.006	14.939	-0.040	-0.040	0.000	0.000	0.000	0.000
521	A	571	ILE	0	-0.012	-0.003	17.132	0.029	0.029	0.000	0.000	0.000	0.000
522	A	572	ASN	0	0.007	-0.011	20.713	-0.038	-0.038	0.000	0.000	0.000	0.000
523	A	573	GLY	0	0.013	-0.011	22.997	0.035	0.035	0.000	0.000	0.000	0.000
524	A	574	THR	0	-0.002	-0.015	22.883	0.014	0.014	0.000	0.000	0.000	0.000
525	A	575	VAL	0	-0.018	0.017	17.745	-0.004	-0.004	0.000	0.000	0.000	0.000
526	A	576	SER	0	0.069	0.021	21.143	0.006	0.006	0.000	0.000	0.000	0.000
527	A	577	TYR	0	0.062	0.008	19.503	0.002	0.002	0.000	0.000	0.000	0.000
528	A	578	ASN	0	-0.003	0.002	20.869	0.010	0.010	0.000	0.000	0.000	0.000
529	A	579	GLU	-1	-0.747	-0.832	20.203	-0.080	-0.080	0.000	0.000	0.000	0.000
530	A	580	ILE	0	-0.009	-0.005	15.961	0.007	0.007	0.000	0.000	0.000	0.000
531	A	581	ARG	1	0.792	0.874	16.627	-0.083	-0.083	0.000	0.000	0.000	0.000
532	A	582	CYS	0	-0.027	-0.012	18.051	0.041	0.041	0.000	0.000	0.000	0.000
533	A	583	ALA	0	0.053	0.029	13.292	0.033	0.033	0.000	0.000	0.000	0.000
534	A	584	TYR	0	-0.046	-0.047	12.369	0.121	0.121	0.000	0.000	0.000	0.000
535	A	585	GLU	-1	-0.820	-0.893	15.095	0.218	0.218	0.000	0.000	0.000	0.000
536	A	586	VAL	0	0.022	0.027	15.916	0.030	0.030	0.000	0.000	0.000	0.000
537	A	587	SER	0	-0.026	-0.010	11.614	0.061	0.061	0.000	0.000	0.000	0.000
538	A	588	GLN	0	-0.063	-0.031	13.481	0.140	0.140	0.000	0.000	0.000	0.000
539	A	589	SER	0	-0.034	-0.028	15.813	-0.032	-0.032	0.000	0.000	0.000	0.000
540	A	590	SER	0	0.006	-0.001	16.963	0.004	0.004	0.000	0.000	0.000	0.000
541	A	591	GLY	0	0.044	0.041	15.847	-0.003	-0.003	0.000	0.000	0.000	0.000
542	A	592	TYR	0	-0.034	-0.056	11.851	0.113	0.113	0.000	0.000	0.000	0.000
543	A	593	GLU	-1	-0.816	-0.860	7.271	1.240	1.240	0.000	0.000	0.000	0.000
544	A	594	VAL	0	0.005	-0.014	9.674	-0.172	-0.172	0.000	0.000	0.000	0.000
545	A	595	TYR	0	-0.037	-0.032	5.389	0.208	0.208	0.000	0.000	0.000	0.000
546	A	596	ILE	0	0.008	-0.001	10.702	-0.063	-0.063	0.000	0.000	0.000	0.000
547	A	597	GLY	0	0.050	0.020	13.660	-0.012	-0.012	0.000	0.000	0.000	0.000
548	A	598	ALA	0	0.012	0.018	15.509	0.021	0.021	0.000	0.000	0.000	0.000
549	A	599	HIS	0	0.029	0.019	17.908	-0.032	-0.032	0.000	0.000	0.000	0.000
550	A	600	ASN	0	-0.005	-0.017	19.606	-0.035	-0.035	0.000	0.000	0.000	0.000
551	A	601	ILE	0	0.022	0.011	16.730	0.000	0.000	0.000	0.000	0.000	0.000
552	A	602	ALA	0	-0.025	-0.001	20.729	-0.005	-0.005	0.000	0.000	0.000	0.000
553	A	603	THR	0	-0.004	-0.033	24.412	0.012	0.012	0.000	0.000	0.000	0.000
554	A	604	PRO	0	0.007	0.001	26.737	-0.014	-0.014	0.000	0.000	0.000	0.000
555	A	605	ALA	0	0.040	0.033	29.815	-0.008	-0.008	0.000	0.000	0.000	0.000
556	A	606	GLU	-1	-0.828	-0.883	26.376	-0.074	-0.074	0.000	0.000	0.000	0.000
557	A	607	PHE	0	-0.003	-0.015	27.888	-0.014	-0.014	0.000	0.000	0.000	0.000
558	A	608	VAL	0	0.015	0.004	29.569	-0.007	-0.007	0.000	0.000	0.000	0.000
559	A	609	GLU	-1	-0.850	-0.906	32.760	-0.078	-0.078	0.000	0.000	0.000	0.000
560	A	610	LEU	0	-0.031	-0.023	26.896	-0.009	-0.009	0.000	0.000	0.000	0.000
561	A	611	VAL	0	-0.019	-0.008	31.473	-0.009	-0.009	0.000	0.000	0.000	0.000
562	A	612	SER	0	-0.030	-0.026	33.659	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	613	LEU	0	0.056	0.021	32.975	0.000	0.000	0.000	0.000	0.000	0.000
564	A	614	LEU	0	-0.072	-0.003	31.885	-0.007	-0.007	0.000	0.000	0.000	0.000
565	A	615	ASP	-1	-0.805	-0.891	35.427	-0.100	-0.100	0.000	0.000	0.000	0.000
566	A	616	LYS	1	0.763	0.894	36.775	0.072	0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)