FMO DATABASE

FMODB ID: 7647K

Calculation Name: 5I61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I61

Chain ID: A

ChEMBL ID:

UniProt ID: Q50LE4

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	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	534
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11821299.574089
FMO2-HF: Nuclear repulsion	11604741.685547
FMO2-HF: Total energy	-216557.888543
FMO2-MP2: Total energy	-217180.765647

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:1:GLY)

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

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.
-0.785	3.806	1.053	-2.736	-2.906	-0.01

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.015

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	3	VAL	0	-0.041	-0.015	3.808	1.474	2.476	-0.011	-0.563	-0.428	0.003
4	A	4	ALA	0	0.051	0.036	6.603	0.081	0.081	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.066	0.012	10.201	-0.133	-0.133	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.020	0.005	12.875	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.027	0.016	8.166	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.061	0.032	8.320	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.019	-0.027	11.298	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.941	0.975	13.133	0.272	0.272	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.008	0.037	8.501	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.003	-0.015	10.732	0.067	0.067	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.030	-0.014	15.389	0.040	0.040	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.040	-0.007	14.951	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.033	0.005	18.808	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.008	-0.003	17.485	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.050	0.019	18.618	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.047	0.024	20.155	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.005	0.007	13.758	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.940	0.973	15.074	0.249	0.249	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.014	0.004	16.535	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.048	-0.037	14.434	0.038	0.038	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.047	0.006	10.946	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.000	0.010	14.158	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.032	-0.023	16.356	0.037	0.037	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.027	0.000	12.545	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.027	-0.021	11.959	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.030	-0.017	14.486	0.027	0.027	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.005	0.013	18.039	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.037	-0.041	19.338	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.032	0.013	22.908	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.925	-0.950	25.337	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.005	0.002	28.317	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.012	-0.006	27.504	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.831	0.908	32.399	0.054	0.054	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.072	-0.058	36.028	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.021	-0.032	38.274	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.019	0.031	41.306	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.017	-0.021	42.754	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.927	0.975	43.656	0.045	0.045	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.033	-0.018	44.231	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.009	0.025	45.451	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.022	-0.032	41.688	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.049	0.014	36.793	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.816	-0.893	39.327	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	0.011	42.630	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.028	-0.011	42.390	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.045	-0.028	41.619	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.825	-0.905	44.391	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.851	-0.908	47.223	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.004	-0.012	45.903	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.002	-0.012	46.605	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.841	0.904	48.761	0.029	0.029	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.812	0.907	51.795	0.032	0.032	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.006	0.013	46.262	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.037	-0.002	50.705	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.029	-0.009	52.275	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.013	-0.018	48.805	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.924	-0.965	51.536	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.013	-0.007	53.056	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.011	-0.005	55.936	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.021	-0.022	51.136	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.088	0.055	50.601	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.035	-0.011	46.939	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.069	-0.022	45.614	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.010	0.012	45.873	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.865	-0.935	44.638	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.033	-0.019	39.474	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.742	-0.808	41.197	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.798	-0.916	41.707	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.824	-0.884	37.029	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.032	-0.027	35.831	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.906	0.942	37.143	0.033	0.033	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.838	0.919	36.680	0.038	0.038	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.765	0.866	32.416	0.052	0.052	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.032	0.002	33.182	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.039	0.004	33.398	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.041	-0.006	29.585	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.008	-0.013	28.041	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.003	-0.009	26.724	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.029	0.015	24.163	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.046	-0.006	18.241	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.018	0.003	18.772	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.021	0.007	16.656	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.025	0.030	8.977	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.880	0.916	11.998	0.077	0.077	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.861	-0.928	13.021	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.895	0.946	13.754	0.294	0.294	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.022	-0.006	7.000	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.047	0.035	11.406	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.862	-0.939	13.951	-0.169	-0.169	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.047	-0.031	8.540	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.767	-0.863	9.941	-0.206	-0.206	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.002	0.023	12.022	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.025	-0.026	12.991	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.021	-0.030	9.016	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.866	-0.928	12.682	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.084	-0.071	15.046	0.031	0.031	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.064	-0.016	15.272	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.056	-0.024	17.346	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.893	0.968	19.500	0.071	0.071	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.877	-0.930	22.514	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.062	-0.033	21.855	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	0.006	27.168	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.004	-0.003	30.238	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.015	-0.010	28.767	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.790	-0.897	33.536	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.005	-0.005	37.252	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.939	0.960	38.722	0.022	0.022	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.035	0.035	37.489	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.011	0.000	34.030	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.019	-0.012	37.569	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.004	0.010	41.061	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.024	0.011	37.646	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.867	0.917	36.766	0.051	0.051	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.109	-0.074	40.371	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.790	-0.841	40.788	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.040	-0.033	36.087	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.951	0.976	42.742	0.043	0.043	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.015	-0.006	45.702	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.039	0.004	41.733	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.008	-0.006	43.951	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.796	0.895	40.159	0.051	0.051	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.028	-0.014	35.269	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.851	0.911	35.648	0.074	0.074	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.008	0.004	30.775	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.886	0.951	34.210	0.097	0.097	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.076	0.032	33.663	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.704	-0.847	28.946	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.032	0.016	32.252	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.019	0.001	34.744	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.023	-0.022	30.036	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.021	0.009	29.398	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.002	0.013	31.708	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.009	0.000	33.875	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.028	0.023	27.301	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.914	0.958	28.911	0.129	0.129	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.832	0.874	28.577	0.107	0.107	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.060	-0.043	29.283	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.046	0.015	24.663	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.025	0.004	20.055	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.020	-0.012	20.796	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.049	0.035	17.505	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.030	0.044	14.279	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.067	0.019	16.401	0.026	0.026	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.002	-0.038	17.594	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.022	0.008	17.078	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.011	0.005	19.580	0.026	0.026	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.951	0.970	23.396	0.148	0.148	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.921	0.977	22.746	0.209	0.209	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.974	0.983	26.722	0.122	0.122	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.054	-0.019	27.902	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.016	0.006	24.121	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.028	0.033	27.102	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.043	0.027	29.120	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.929	0.988	25.013	0.183	0.183	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.030	-0.035	23.825	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.005	0.010	26.019	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.029	0.012	28.890	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.139	-0.087	24.520	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.810	-0.909	24.412	-0.124	-0.124	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.051	-0.013	20.022	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.050	0.026	19.543	0.018	0.018	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.020	-0.001	13.047	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.912	-0.946	15.795	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.037	0.015	14.516	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.912	0.952	5.062	0.125	0.125	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.007	0.002	8.771	-0.141	-0.141	0.000	0.000	0.000	0.000
169	A	169	CYS	0	0.037	0.025	12.157	0.069	0.069	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.030	0.037	14.715	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.022	-0.011	16.835	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.931	0.984	19.588	0.130	0.130	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.037	-0.041	21.081	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.068	-0.034	24.723	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.045	0.022	27.326	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.919	0.975	20.013	0.207	0.207	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.938	-0.960	18.214	-0.188	-0.188	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.090	-0.051	17.188	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.014	-0.002	11.631	0.039	0.039	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.017	-0.031	14.030	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.010	-0.022	9.934	-0.075	-0.075	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.026	0.001	11.913	0.080	0.080	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.033	-0.006	11.100	-0.135	-0.135	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.020	0.022	10.525	0.077	0.077	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.028	0.016	12.636	0.028	0.028	0.000	0.000	0.000	0.000
186	A	186	TRP	0	-0.046	-0.026	16.099	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.746	0.854	18.631	0.174	0.174	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.056	0.049	21.928	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.052	-0.035	24.414	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.746	-0.817	26.951	-0.089	-0.089	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.008	-0.031	28.985	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.033	0.027	29.968	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.067	0.030	32.213	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.838	0.911	31.092	0.046	0.046	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.043	0.008	28.310	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.020	0.001	26.008	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.829	-0.888	26.271	-0.054	-0.054	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.056	0.002	24.577	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.855	0.925	23.777	0.075	0.075	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.037	0.014	18.831	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.845	0.911	19.142	0.152	0.152	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.009	-0.003	13.930	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.017	-0.004	16.684	0.015	0.015	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.014	0.002	11.281	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.044	-0.032	15.484	0.047	0.047	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.017	0.012	15.931	-0.057	-0.057	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.014	0.008	15.817	0.024	0.024	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.006	-0.017	18.410	0.033	0.033	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.037	0.014	21.308	0.019	0.019	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.067	0.031	18.010	0.016	0.016	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.016	-0.012	21.321	0.018	0.018	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.045	-0.031	23.427	0.020	0.020	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.905	0.946	24.406	0.148	0.148	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.729	-0.823	21.902	-0.213	-0.213	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.033	-0.032	25.824	0.016	0.016	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.023	-0.003	28.607	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.031	0.031	29.697	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.009	-0.041	25.556	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.007	0.001	30.691	0.012	0.012	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.009	-0.007	33.147	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.034	0.035	32.255	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.007	-0.005	31.711	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.015	-0.007	35.319	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.048	-0.026	38.418	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.075	0.030	37.158	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.085	-0.057	38.011	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.877	0.933	40.570	0.067	0.067	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.004	0.008	41.919	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.003	0.017	43.072	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.011	0.003	39.985	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.051	0.027	35.335	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.034	0.019	38.768	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.060	0.028	36.344	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	TRP	0	-0.042	-0.025	31.891	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.057	-0.017	37.025	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.055	-0.059	40.606	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	MET	0	0.097	0.062	38.717	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.751	-0.847	42.077	-0.055	-0.055	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.077	-0.033	42.976	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.003	0.005	39.621	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.685	-0.833	42.875	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.965	0.994	46.030	0.049	0.049	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.837	0.924	42.879	0.052	0.052	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.029	0.014	42.332	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.002	-0.001	46.209	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LYN	0	0.021	0.029	47.686	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.027	0.001	44.183	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.012	-0.010	47.053	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.821	-0.871	50.619	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.062	-0.047	50.918	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.810	0.931	49.423	0.029	0.029	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.084	0.047	51.513	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.001	-0.010	53.183	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.918	0.952	54.558	0.018	0.018	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.759	-0.858	49.353	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.030	-0.017	45.728	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.000	-0.001	43.502	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.009	0.003	39.315	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.040	0.003	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.005	0.002	34.301	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.839	-0.915	31.041	-0.076	-0.076	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.043	0.022	27.266	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.002	0.009	25.572	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.872	0.912	18.225	0.139	0.139	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.100	0.058	22.395	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.775	-0.808	19.968	-0.178	-0.178	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.008	-0.016	17.352	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.067	0.029	18.947	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.022	0.018	21.365	0.013	0.013	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.065	0.026	20.429	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.048	0.004	19.701	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.001	-0.004	22.368	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	CYS	0	-0.019	-0.007	24.762	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.073	-0.044	19.228	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.010	-0.011	24.919	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.057	0.038	27.307	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.003	-0.001	27.050	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.833	0.917	25.627	0.098	0.098	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.826	-0.897	28.888	-0.049	-0.049	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.021	-0.013	32.307	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.028	-0.021	28.692	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.013	-0.015	32.455	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.858	-0.911	33.968	-0.049	-0.049	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.008	0.015	34.995	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.045	-0.008	31.855	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	THR	0	0.034	0.021	36.367	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.042	0.017	37.718	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.046	0.012	34.877	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.833	-0.920	32.939	-0.080	-0.080	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.024	0.014	31.514	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.018	0.022	31.034	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.817	-0.903	28.477	-0.111	-0.111	0.000	0.000	0.000	0.000
293	A	293	TRP	0	-0.027	-0.040	27.103	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.032	-0.024	26.270	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.882	-0.932	25.205	-0.094	-0.094	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.776	0.871	22.744	0.112	0.112	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.006	-0.019	21.754	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.031	0.000	22.075	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.054	0.012	19.730	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.012	0.017	16.707	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.781	0.884	16.729	0.127	0.127	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.023	-0.047	17.214	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.002	0.005	13.925	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.059	0.002	12.578	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.009	0.005	8.030	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.005	0.015	7.774	0.155	0.155	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.005	-0.007	6.537	-0.440	-0.440	0.000	0.000	0.000	0.000
308	A	308	TYR	0	-0.033	-0.059	3.122	-0.452	0.554	0.285	-0.533	-0.757	-0.003
309	A	309	ASN	0	0.030	-0.013	7.123	0.331	0.331	0.000	0.000	0.000	0.000
310	A	310	TRP	0	-0.019	-0.005	8.066	-0.196	-0.196	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.012	-0.009	7.823	0.067	0.067	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.851	-0.885	3.424	-2.057	-1.540	0.019	-0.173	-0.362	0.000
313	A	313	ILE	0	-0.037	-0.027	2.962	1.186	1.809	0.073	-0.284	-0.412	0.001
314	A	314	ARG	1	0.826	0.914	2.775	-2.795	-1.461	0.687	-1.155	-0.867	-0.011
315	A	315	TYR	0	-0.042	-0.052	3.868	0.460	0.569	0.000	-0.028	-0.080	0.000
316	A	316	GLY	0	0.043	0.020	6.961	0.093	0.093	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.007	-0.004	10.176	-0.053	-0.053	0.000	0.000	0.000	0.000
318	A	318	HIS	1	0.778	0.863	11.782	0.420	0.420	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.057	0.034	14.638	0.022	0.022	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.042	0.008	16.984	-0.043	-0.043	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.019	0.020	16.434	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.027	-0.056	17.246	0.008	0.008	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.017	0.004	18.556	-0.026	-0.026	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.045	-0.031	20.076	0.007	0.007	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.030	-0.017	21.316	0.019	0.019	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.013	-0.027	24.020	0.017	0.017	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.009	-0.029	22.575	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.044	0.009	24.365	0.010	0.010	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.026	0.006	27.885	0.010	0.010	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.701	-0.794	25.058	-0.136	-0.136	0.000	0.000	0.000	0.000
331	A	331	GLH	0	-0.008	-0.040	23.536	0.011	0.011	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.003	-0.014	27.870	0.009	0.009	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.060	-0.021	31.213	0.007	0.007	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.029	0.015	28.588	0.006	0.006	0.000	0.000	0.000	0.000
335	A	335	HIS	0	-0.012	-0.014	30.905	0.011	0.011	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.774	0.840	32.356	0.059	0.059	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.007	-0.009	33.816	0.005	0.005	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.012	0.009	30.471	0.004	0.004	0.000	0.000	0.000	0.000
339	A	339	GLN	0	0.006	0.000	34.971	0.005	0.005	0.000	0.000	0.000	0.000
340	A	340	HIS	0	-0.038	-0.042	38.134	0.006	0.006	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.744	-0.865	35.206	-0.039	-0.039	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.026	0.011	38.365	0.003	0.003	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.029	0.020	39.918	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.015	-0.005	41.529	0.002	0.002	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.062	-0.037	39.961	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	HIS	0	-0.041	-0.016	42.409	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	HIS	0	-0.056	-0.018	45.602	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.006	0.002	46.894	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.025	-0.011	46.544	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.025	-0.005	40.911	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	ASN	0	0.052	0.026	44.955	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.040	0.030	44.576	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.064	-0.044	44.452	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	354	SER	0	0.033	0.005	41.299	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.035	-0.022	39.289	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	356	CYS	0	-0.004	0.018	34.282	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.083	-0.050	31.128	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.037	0.019	28.830	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.924	-0.956	27.066	-0.103	-0.103	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.780	-0.888	29.159	-0.065	-0.065	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.010	-0.015	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.018	0.000	35.940	0.002	0.002	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.022	0.000	38.315	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.016	-0.020	41.811	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	TYR	0	0.051	0.015	41.820	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	PRO	0	-0.011	-0.008	47.037	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.019	0.006	48.928	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.094	-0.010	42.100	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	SER	0	-0.015	-0.053	44.056	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.058	0.006	40.019	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.883	-0.926	38.734	-0.023	-0.023	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.801	-0.861	39.164	-0.023	-0.023	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.031	-0.015	36.767	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	MET	0	-0.009	-0.001	33.404	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	GLN	0	-0.021	-0.005	34.164	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	SER	0	-0.034	-0.017	34.787	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	TYR	0	0.009	-0.026	32.089	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.020	-0.015	29.959	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.857	0.936	29.437	0.032	0.032	0.000	0.000	0.000	0.000
380	A	380	HIS	1	0.749	0.857	28.651	0.049	0.049	0.000	0.000	0.000	0.000
381	A	381	GLY	0	0.062	0.044	25.034	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.114	-0.053	24.459	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.877	-0.949	24.858	-0.048	-0.048	0.000	0.000	0.000	0.000
384	A	384	MET	0	-0.012	-0.009	26.904	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	385	ASN	0	0.020	0.013	29.106	0.009	0.009	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.092	0.043	31.816	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.913	-0.942	35.286	-0.033	-0.033	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.760	0.862	30.103	0.065	0.065	0.000	0.000	0.000	0.000
389	A	389	GLN	0	-0.094	-0.055	32.870	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.026	-0.029	37.032	0.002	0.002	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.001	-0.009	40.493	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	SER	0	0.034	0.001	43.768	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.868	0.917	47.131	0.022	0.022	0.000	0.000	0.000	0.000
394	A	394	GLN	0	-0.046	-0.010	49.643	0.001	0.001	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.769	-0.802	46.890	-0.034	-0.034	0.000	0.000	0.000	0.000
396	A	396	CYS	0	-0.026	-0.007	42.642	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	THR	0	0.013	-0.021	38.939	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	TYR	0	-0.028	-0.019	35.875	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	LEU	0	-0.044	-0.028	33.948	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.838	0.906	32.171	0.083	0.083	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.740	0.883	36.972	0.056	0.056	0.000	0.000	0.000	0.000
402	A	402	TRP	0	0.048	0.030	40.664	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	HIS	0	-0.043	-0.018	42.852	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	404	HIS	0	0.084	0.039	46.183	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	THR	0	0.040	0.017	49.458	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.841	-0.941	51.974	-0.027	-0.027	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.090	-0.047	50.185	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.727	0.810	51.793	0.030	0.030	0.000	0.000	0.000	0.000
409	A	409	VAL	0	-0.003	-0.002	52.464	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.907	-0.955	53.892	-0.035	-0.035	0.000	0.000	0.000	0.000
411	A	411	GLY	0	-0.016	-0.006	55.812	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	MET	0	-0.057	-0.026	50.520	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	CYS	0	-0.003	0.013	49.075	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	VAL	0	-0.036	-0.009	47.706	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	GLY	0	0.011	-0.005	44.004	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	VAL	0	-0.040	-0.030	44.835	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	TYR	0	0.019	0.012	36.518	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.004	-0.018	39.861	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	THR	0	0.001	-0.036	41.325	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	MET	0	-0.021	0.008	41.230	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	ARG	1	0.901	0.932	31.315	0.076	0.076	0.000	0.000	0.000	0.000
422	A	422	ALA	0	-0.032	-0.018	37.709	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	423	LEU	0	0.033	0.005	39.643	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	424	GLY	0	0.020	0.013	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	ARG	1	0.752	0.841	30.374	0.090	0.090	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.000	0.023	36.294	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	427	ALA	0	0.018	0.039	38.483	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	MET	0	-0.013	0.011	33.131	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	GLN	0	0.005	-0.008	32.594	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.745	-0.862	25.140	-0.155	-0.155	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.831	0.887	23.742	0.156	0.156	0.000	0.000	0.000	0.000
432	A	432	TYR	0	-0.001	-0.013	29.229	0.007	0.007	0.000	0.000	0.000	0.000
433	A	433	TYR	0	-0.064	-0.032	31.512	-0.007	-0.007	0.000	0.000	0.000	0.000
434	A	434	ASP	-1	-0.785	-0.877	34.455	-0.067	-0.067	0.000	0.000	0.000	0.000
435	A	435	PRO	0	0.002	-0.019	36.521	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.937	-0.964	40.082	-0.057	-0.057	0.000	0.000	0.000	0.000
437	A	437	VAL	0	-0.029	0.000	35.856	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	TRP	0	-0.054	-0.025	32.735	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	439	GLY	0	0.002	0.013	39.172	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	GLU	-1	-0.878	-0.960	41.725	-0.051	-0.051	0.000	0.000	0.000	0.000
441	A	441	LYS	1	0.870	0.928	43.996	0.054	0.054	0.000	0.000	0.000	0.000
442	A	442	MET	0	0.025	0.025	37.202	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	VAL	0	0.005	0.000	38.925	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	444	THR	0	0.020	0.001	40.506	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	LEU	0	-0.016	-0.009	41.232	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	ARG	1	0.863	0.939	33.631	0.082	0.082	0.000	0.000	0.000	0.000
447	A	447	TYR	0	0.026	0.005	39.016	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	448	LEU	0	0.013	0.012	41.528	0.001	0.001	0.000	0.000	0.000	0.000
449	A	449	SER	0	-0.074	-0.038	38.676	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	450	ILE	0	-0.018	-0.011	36.665	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	ILE	0	0.044	0.021	39.817	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	GLU	-1	-0.766	-0.882	42.661	-0.051	-0.051	0.000	0.000	0.000	0.000
453	A	453	ASN	0	-0.048	-0.039	38.738	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	VAL	0	-0.051	-0.025	42.152	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	LYS	1	0.892	0.963	45.000	0.057	0.057	0.000	0.000	0.000	0.000
456	A	456	TYR	0	-0.008	-0.014	46.434	0.002	0.002	0.000	0.000	0.000	0.000
457	A	457	HIS	0	-0.005	0.011	45.838	0.002	0.002	0.000	0.000	0.000	0.000
458	A	458	PRO	0	0.050	0.028	48.858	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	LEU	0	0.016	0.019	50.805	0.001	0.001	0.000	0.000	0.000	0.000
460	A	460	LYS	1	0.850	0.936	49.614	0.040	0.040	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.768	-0.889	50.592	-0.039	-0.039	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.817	-0.916	53.201	-0.033	-0.033	0.000	0.000	0.000	0.000
463	A	463	PHE	0	-0.028	-0.019	43.639	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	464	LEU	0	0.000	0.000	48.887	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	465	ASP	-1	-0.808	-0.886	50.153	-0.035	-0.035	0.000	0.000	0.000	0.000
466	A	466	PHE	0	-0.056	-0.032	46.341	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	CYS	0	-0.021	-0.006	46.234	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	468	ILE	0	-0.015	-0.006	47.948	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	469	LYS	1	0.923	0.968	50.385	0.032	0.032	0.000	0.000	0.000	0.000
470	A	470	GLY	0	0.056	0.023	47.437	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	ASP	-1	-0.790	-0.906	46.376	-0.052	-0.052	0.000	0.000	0.000	0.000
472	A	472	LYS	1	0.963	0.996	47.738	0.042	0.042	0.000	0.000	0.000	0.000
473	A	473	THR	0	0.005	0.001	48.571	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	ARG	1	0.901	0.957	50.224	0.036	0.036	0.000	0.000	0.000	0.000
475	A	475	LEU	0	0.028	0.000	45.811	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	GLY	0	0.037	0.001	48.460	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	477	LEU	0	-0.060	-0.031	50.059	0.001	0.001	0.000	0.000	0.000	0.000
478	A	478	GLY	0	-0.045	-0.021	52.626	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	ILE	0	-0.027	-0.005	47.849	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	PRO	0	0.025	0.000	52.282	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	GLY	0	0.026	0.018	53.750	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	482	PHE	0	-0.029	-0.006	45.961	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	483	LEU	0	0.009	-0.009	50.516	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	484	ASP	-1	-0.844	-0.900	52.506	-0.039	-0.039	0.000	0.000	0.000	0.000
485	A	485	ASN	0	-0.028	0.000	50.176	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	ILE	0	0.048	0.030	46.775	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	487	ALA	0	0.022	0.009	47.118	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	488	GLY	0	0.049	0.020	46.402	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	489	GLU	-1	-0.810	-0.895	45.798	-0.059	-0.059	0.000	0.000	0.000	0.000
490	A	490	ALA	0	0.018	0.008	43.004	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	491	GLN	0	-0.067	-0.039	41.615	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	492	LYS	1	0.810	0.898	41.028	0.056	0.056	0.000	0.000	0.000	0.000
493	A	493	ALA	0	-0.004	0.016	39.234	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	494	ILE	0	-0.057	-0.024	36.449	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	495	ASP	-1	-0.741	-0.856	31.260	-0.130	-0.130	0.000	0.000	0.000	0.000
496	A	496	MET	0	-0.051	-0.019	32.099	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	497	MET	0	-0.045	-0.041	29.642	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	498	PRO	0	0.043	0.055	34.073	0.006	0.006	0.000	0.000	0.000	0.000
499	A	499	ASP	-1	-0.781	-0.891	33.461	-0.105	-0.105	0.000	0.000	0.000	0.000
500	A	500	PHE	0	0.060	0.026	31.719	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	501	LEU	0	0.051	0.032	32.772	-0.003	-0.003	0.000	0.000	0.000	0.000
502	A	502	GLY	0	-0.079	-0.048	32.576	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	503	TYR	0	-0.046	-0.003	26.518	-0.012	-0.012	0.000	0.000	0.000	0.000
504	A	504	THR	0	0.051	0.021	28.966	-0.005	-0.005	0.000	0.000	0.000	0.000
505	A	505	LYS	1	0.843	0.951	31.082	0.101	0.101	0.000	0.000	0.000	0.000
506	A	506	SER	0	-0.017	-0.007	27.466	0.001	0.001	0.000	0.000	0.000	0.000
507	A	507	LEU	0	-0.037	-0.011	24.112	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	508	GLN	0	0.083	0.026	23.057	-0.019	-0.019	0.000	0.000	0.000	0.000
509	A	509	TYR	0	-0.025	-0.002	20.817	-0.009	-0.009	0.000	0.000	0.000	0.000
510	A	510	ASP	-1	-0.849	-0.908	24.381	-0.144	-0.144	0.000	0.000	0.000	0.000
511	A	511	GLY	0	0.136	0.058	27.757	0.005	0.005	0.000	0.000	0.000	0.000
512	A	512	ASP	-1	-0.806	-0.904	29.038	-0.094	-0.094	0.000	0.000	0.000	0.000
513	A	513	LEU	0	-0.054	-0.010	32.190	0.004	0.004	0.000	0.000	0.000	0.000
514	A	514	ARG	1	0.785	0.846	33.169	0.082	0.082	0.000	0.000	0.000	0.000
515	A	515	ARG	1	0.841	0.937	36.957	0.085	0.085	0.000	0.000	0.000	0.000
516	A	516	ASN	0	0.022	0.002	39.740	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	517	ALA	0	-0.018	-0.011	39.760	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	518	ALA	0	0.056	0.022	40.778	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	519	ALA	0	0.062	0.032	42.593	0.002	0.002	0.000	0.000	0.000	0.000
520	A	520	GLY	0	0.027	0.002	45.345	0.003	0.003	0.000	0.000	0.000	0.000
521	A	521	ILE	0	-0.034	-0.005	43.692	0.001	0.001	0.000	0.000	0.000	0.000
522	A	522	GLU	-1	-0.856	-0.936	46.194	-0.044	-0.044	0.000	0.000	0.000	0.000
523	A	523	ASN	0	-0.035	-0.019	48.988	0.003	0.003	0.000	0.000	0.000	0.000
524	A	524	TRP	0	-0.066	-0.023	41.566	0.000	0.000	0.000	0.000	0.000	0.000
525	A	525	TRP	0	0.032	0.013	47.063	0.001	0.001	0.000	0.000	0.000	0.000
526	A	526	VAL	0	0.012	-0.005	45.691	0.002	0.002	0.000	0.000	0.000	0.000
527	A	527	VAL	0	-0.002	-0.006	47.780	0.001	0.001	0.000	0.000	0.000	0.000
528	A	528	GLN	0	-0.030	-0.016	50.371	0.003	0.003	0.000	0.000	0.000	0.000
529	A	529	ALA	0	0.013	0.015	51.901	0.002	0.002	0.000	0.000	0.000	0.000
530	A	530	LEU	0	0.004	0.001	49.135	0.002	0.002	0.000	0.000	0.000	0.000
531	A	531	LYS	1	0.852	0.920	52.898	0.045	0.045	0.000	0.000	0.000	0.000
532	A	532	SER	0	-0.063	-0.027	56.071	0.002	0.002	0.000	0.000	0.000	0.000
533	A	533	ARG	1	0.763	0.851	54.607	0.037	0.037	0.000	0.000	0.000	0.000
534	A	534	ARG	1	0.787	0.890	56.738	0.038	0.038	0.000	0.000	0.000	0.000

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