FMO DATABASE

FMODB ID: 1N8NZ

Calculation Name: 3B9N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B9N

Chain ID: A

ChEMBL ID:

UniProt ID: A4IU28

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:

Apendix: None

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	433
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8429644.480605
FMO2-HF: Nuclear repulsion	8255474.293134
FMO2-HF: Total energy	-174170.187471
FMO2-MP2: Total energy	-174681.184523

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:LYS)

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

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.
-128.403	-126.276	-0.006	-0.892	-1.229	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.987 / q_NPA : 0.974

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	ILE	0	0.023	0.015	3.721	-0.659	0.937	-0.015	-0.713	-0.867	0.001
4	A	6	HIS	0	-0.035	-0.015	6.326	0.202	0.202	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.014	-0.014	8.639	0.537	0.537	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.008	0.030	12.250	1.217	1.217	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.036	0.028	15.465	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	10	PHE	0	-0.017	-0.007	18.862	0.458	0.458	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.742	-0.846	21.341	-9.969	-9.969	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.004	0.000	24.816	0.080	0.080	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.035	0.016	28.093	0.130	0.130	0.000	0.000	0.000	0.000
12	A	14	CYS	0	-0.022	-0.011	31.108	0.236	0.236	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.009	0.023	32.788	-0.155	-0.155	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.070	0.032	32.872	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.056	0.023	25.020	0.340	0.340	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.027	0.009	26.155	0.056	0.056	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.022	0.019	28.852	0.220	0.220	0.000	0.000	0.000	0.000
18	A	20	HIS	0	-0.008	-0.006	30.505	0.235	0.235	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.074	0.032	34.106	0.032	0.032	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.006	-0.009	31.014	0.135	0.135	0.000	0.000	0.000	0.000
21	A	23	TRP	0	-0.045	0.012	34.798	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.832	0.907	36.129	7.527	7.527	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.091	-0.026	34.273	0.162	0.162	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.007	-0.009	36.790	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.927	-0.957	33.455	-8.877	-8.877	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.027	-0.013	32.115	-0.458	-0.458	0.000	0.000	0.000	0.000
27	A	29	GLN	0	0.050	0.002	32.406	0.197	0.197	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.783	0.876	28.350	9.543	9.543	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.013	-0.007	33.809	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.711	0.821	32.946	8.842	8.842	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.001	0.016	32.902	0.019	0.019	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.010	0.000	34.053	-0.080	-0.080	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.829	-0.896	36.167	-8.017	-8.017	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.032	0.003	32.706	-0.226	-0.226	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.043	-0.044	32.500	-0.316	-0.316	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.013	0.010	28.189	-0.290	-0.290	0.000	0.000	0.000	0.000
37	A	39	TRP	0	0.017	-0.015	26.913	-0.537	-0.537	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.000	0.002	27.399	-0.324	-0.324	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.779	-0.847	27.399	-9.422	-9.422	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.011	0.012	23.543	-0.477	-0.477	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.018	-0.001	23.108	-0.559	-0.559	0.000	0.000	0.000	0.000
42	A	44	GLN	0	0.008	-0.007	22.565	-0.357	-0.357	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.049	-0.025	22.346	-0.474	-0.474	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.002	-0.018	19.090	-0.648	-0.648	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.722	-0.831	18.206	-14.125	-14.125	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.942	0.979	17.831	11.758	11.758	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.003	-0.010	17.018	-0.491	-0.491	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.768	0.879	12.964	15.751	15.751	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.029	0.022	13.358	-1.071	-1.071	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.766	-0.812	10.282	-20.995	-20.995	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.006	-0.006	13.425	0.586	0.586	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.021	0.009	16.817	-0.197	-0.197	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.058	-0.030	18.419	0.333	0.333	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.003	-0.006	20.517	0.243	0.243	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.035	-0.007	24.253	0.031	0.031	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.881	-0.976	25.909	-8.630	-8.630	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.057	-0.024	29.585	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.051	0.030	32.764	0.109	0.109	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.032	-0.007	35.864	0.223	0.223	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.044	-0.030	37.276	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.006	-0.013	32.167	0.022	0.022	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.934	-0.987	38.941	-6.744	-6.744	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.005	0.026	39.933	0.142	0.142	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.057	-0.059	40.956	0.183	0.183	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.888	0.942	42.866	6.317	6.317	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.030	-0.004	45.604	0.227	0.227	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.042	0.022	45.851	0.088	0.088	0.000	0.000	0.000	0.000
68	A	70	ARG	1	1.048	1.030	43.233	6.077	6.077	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.909	-0.933	43.474	-6.228	-6.228	0.000	0.000	0.000	0.000
70	A	72	THR	0	0.003	0.004	41.487	0.013	0.013	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.046	0.036	39.322	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.011	0.004	40.374	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.808	0.890	42.421	6.266	6.266	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.846	-0.913	39.186	-7.372	-7.372	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.009	0.017	38.309	-0.199	-0.199	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.097	-0.054	35.072	-0.245	-0.245	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.023	-0.022	29.950	0.168	0.168	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.005	0.023	34.754	0.093	0.093	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.001	-0.022	38.050	0.082	0.082	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.001	-0.004	33.324	-0.176	-0.176	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.049	-0.013	34.419	0.323	0.323	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.794	-0.912	32.632	-8.590	-8.590	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.049	0.025	27.992	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.009	-0.010	28.847	-0.231	-0.231	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.095	-0.031	30.022	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.020	0.007	28.805	0.080	0.080	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.023	-0.009	25.223	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.034	0.025	27.473	-0.218	-0.218	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.030	0.021	29.319	-0.143	-0.143	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.006	0.004	25.467	-0.187	-0.187	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.003	-0.004	24.851	-0.316	-0.316	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.071	-0.026	25.912	-0.183	-0.183	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.046	-0.012	26.464	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.022	0.000	22.044	-0.331	-0.331	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.890	0.936	20.835	13.403	13.403	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.039	-0.034	16.484	-0.197	-0.197	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.003	0.021	17.521	-0.281	-0.281	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.030	0.015	16.638	0.624	0.624	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.002	-0.009	18.587	0.113	0.113	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.033	0.023	18.960	0.149	0.149	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.028	0.011	21.081	0.191	0.191	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.002	-0.008	24.648	-0.159	-0.159	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.023	-0.015	26.063	0.255	0.255	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.035	0.012	28.662	-0.167	-0.167	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.026	-0.017	29.510	0.119	0.119	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.030	-0.031	32.253	0.129	0.129	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.027	-0.037	35.360	0.089	0.089	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.792	-0.875	35.671	-7.604	-7.604	0.000	0.000	0.000	0.000
109	A	111	HIS	0	0.051	0.029	35.800	-0.313	-0.313	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.062	0.037	33.583	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.010	-0.003	34.134	-0.142	-0.142	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.003	-0.002	35.862	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	115	HIS	1	0.863	0.943	28.124	9.105	9.105	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.040	0.016	30.985	-0.264	-0.264	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.989	1.007	31.186	7.305	7.305	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.804	0.912	31.576	7.840	7.840	0.000	0.000	0.000	0.000
117	A	119	MET	0	0.013	0.019	26.828	-0.268	-0.268	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.089	0.058	27.574	-0.157	-0.157	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.006	-0.015	28.998	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.027	0.016	26.675	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.702	-0.812	23.184	-11.648	-11.648	0.000	0.000	0.000	0.000
122	A	124	HIS	0	-0.020	-0.025	25.432	-0.434	-0.434	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.064	-0.036	27.829	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.087	-0.057	23.507	-0.213	-0.213	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.916	0.950	23.314	9.944	9.944	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.009	0.013	21.344	-0.460	-0.460	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.787	0.877	18.958	11.670	11.670	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.014	0.016	20.280	0.027	0.027	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.009	-0.001	18.548	-0.325	-0.325	0.000	0.000	0.000	0.000
130	A	132	TRP	0	0.026	0.008	20.643	0.476	0.476	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.029	-0.023	21.655	-0.493	-0.493	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.015	0.001	22.798	0.433	0.433	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.001	-0.004	25.161	-0.180	-0.180	0.000	0.000	0.000	0.000
134	A	136	THR	0	0.042	0.057	27.784	0.211	0.211	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.027	-0.028	30.762	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.050	0.028	31.039	0.273	0.273	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.017	-0.006	34.598	0.205	0.205	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.090	0.032	37.427	0.036	0.036	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.014	-0.004	40.963	0.039	0.039	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.053	0.031	37.876	0.127	0.127	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.736	-0.828	39.138	-7.192	-7.192	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.935	0.966	41.413	6.182	6.182	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.031	-0.021	42.082	0.263	0.263	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.034	-0.008	38.151	0.043	0.043	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.002	0.011	42.964	0.020	0.020	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.074	-0.031	40.796	0.034	0.034	0.000	0.000	0.000	0.000
147	A	149	LYN	0	0.054	0.038	43.751	0.023	0.023	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.911	0.946	42.025	6.752	6.752	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.019	-0.018	41.600	-0.141	-0.141	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.002	0.011	38.115	0.037	0.037	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.812	-0.907	39.028	-7.082	-7.082	0.000	0.000	0.000	0.000
152	A	154	HIS	0	-0.028	-0.038	31.520	-0.384	-0.384	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.828	-0.914	33.552	-8.519	-8.519	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.819	-0.895	34.173	-7.136	-7.136	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.763	0.846	33.957	7.508	7.508	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.009	-0.013	27.115	-0.306	-0.306	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.835	-0.899	31.266	-8.323	-8.323	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.047	-0.011	33.817	0.024	0.024	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.007	-0.013	29.513	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.814	-0.866	29.009	-9.533	-9.533	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.715	-0.832	30.696	-7.554	-7.554	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.013	-0.018	30.776	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.001	-0.016	25.270	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.824	-0.869	29.096	-8.421	-8.421	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.001	0.008	31.001	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	168	CYS	0	-0.056	-0.041	29.131	0.054	0.054	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.010	-0.025	24.297	-0.193	-0.193	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.853	0.927	28.755	8.042	8.042	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.050	-0.022	32.046	0.104	0.104	0.000	0.000	0.000	0.000
170	A	172	TRP	0	-0.083	-0.070	26.097	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.801	-0.884	25.045	-11.096	-11.096	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.035	0.040	28.689	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.091	-0.027	32.215	0.207	0.207	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.013	-0.002	33.222	0.185	0.185	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.725	-0.851	32.282	-8.281	-8.281	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.840	-0.934	27.514	-10.248	-10.248	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.065	-0.034	30.880	-0.178	-0.178	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.036	0.036	33.585	0.202	0.202	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.057	-0.029	34.923	0.228	0.228	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.001	-0.007	35.803	-0.191	-0.191	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.779	0.888	33.558	8.331	8.331	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.784	-0.864	40.431	-6.852	-6.852	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.033	-0.041	43.112	0.145	0.145	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.945	-0.953	45.787	-6.140	-6.140	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.100	-0.069	46.206	0.282	0.282	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.067	-0.027	47.487	0.005	0.005	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.007	0.012	42.784	0.038	0.038	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.007	0.010	37.375	-0.153	-0.153	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.047	-0.002	38.206	-0.235	-0.235	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.759	-0.833	39.712	-7.007	-7.007	0.000	0.000	0.000	0.000
191	A	193	PRO	0	0.023	0.002	40.705	-0.111	-0.111	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.099	-0.073	42.432	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.844	0.924	36.714	7.569	7.569	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.011	0.003	37.145	-0.238	-0.238	0.000	0.000	0.000	0.000
195	A	197	HIS	1	0.812	0.883	36.780	7.742	7.742	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.891	-0.916	38.536	-6.737	-6.737	0.000	0.000	0.000	0.000
197	A	199	ILE	0	-0.048	-0.050	35.104	-0.101	-0.101	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.111	-0.064	37.993	-0.114	-0.114	0.000	0.000	0.000	0.000
199	A	201	HIS	0	-0.007	0.003	35.739	-0.130	-0.130	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.030	-0.051	38.966	0.132	0.132	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.011	-0.003	39.134	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.820	0.910	39.563	7.262	7.262	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.065	-0.044	36.938	0.195	0.195	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.068	-0.041	35.341	0.069	0.069	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.805	-0.862	40.016	-6.596	-6.596	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.080	-0.057	37.929	0.039	0.039	0.000	0.000	0.000	0.000
207	A	209	PRO	0	0.084	0.045	39.991	-0.134	-0.134	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.019	0.040	39.233	-0.133	-0.133	0.000	0.000	0.000	0.000
209	A	211	PRO	0	0.065	0.026	38.581	0.146	0.146	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.014	-0.030	31.514	0.296	0.296	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.039	-0.013	36.384	0.086	0.086	0.000	0.000	0.000	0.000
212	A	214	CYS	0	-0.077	-0.033	32.812	0.103	0.103	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.802	-0.891	32.546	-8.398	-8.398	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.005	-0.003	29.290	-0.178	-0.178	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.044	-0.038	26.040	0.091	0.091	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.009	-0.008	22.896	-0.180	-0.180	0.000	0.000	0.000	0.000
217	A	219	GLN	0	-0.004	-0.020	18.433	-0.897	-0.897	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.738	0.862	22.132	9.674	9.674	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.046	-0.053	22.517	0.455	0.455	0.000	0.000	0.000	0.000
220	A	222	PRO	0	-0.005	-0.001	21.738	-0.460	-0.460	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.024	0.019	15.365	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	224	ILE	0	-0.048	-0.019	18.537	0.411	0.411	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.003	-0.014	15.868	-0.784	-0.784	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.029	-0.002	18.866	0.518	0.518	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.063	0.037	19.423	-0.569	-0.569	0.000	0.000	0.000	0.000
226	A	228	GLY	0	-0.008	0.020	21.686	0.214	0.214	0.000	0.000	0.000	0.000
227	A	229	MET	0	-0.004	0.010	20.012	-0.316	-0.316	0.000	0.000	0.000	0.000
228	A	230	SER	0	0.002	0.006	24.618	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.846	-0.921	26.430	-9.735	-9.735	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.832	0.906	27.047	8.689	8.689	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.019	0.006	26.441	-0.123	-0.123	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.887	0.933	21.837	10.593	10.593	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.814	-0.856	22.898	-10.830	-10.830	0.000	0.000	0.000	0.000
234	A	236	PHE	0	-0.009	-0.003	24.736	-0.113	-0.113	0.000	0.000	0.000	0.000
235	A	237	ALA	0	0.001	-0.005	19.930	-0.213	-0.213	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.021	-0.001	19.842	-0.335	-0.335	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.822	0.923	20.797	9.251	9.251	0.000	0.000	0.000	0.000
238	A	240	HIS	0	-0.003	0.000	22.107	-0.232	-0.232	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.050	-0.004	18.225	-0.147	-0.147	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.747	-0.857	14.896	-14.376	-14.376	0.000	0.000	0.000	0.000
241	A	243	CYS	0	-0.023	0.006	13.420	-1.329	-1.329	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.022	0.008	14.585	0.991	0.991	0.000	0.000	0.000	0.000
243	A	245	PHE	0	-0.055	-0.049	15.349	-0.707	-0.707	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.005	-0.014	15.263	0.754	0.754	0.000	0.000	0.000	0.000
245	A	247	GLY	0	-0.008	-0.001	18.429	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.026	-0.009	20.298	-0.241	-0.241	0.000	0.000	0.000	0.000
247	A	249	LYS	1	0.862	0.913	19.394	11.094	11.094	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.823	-0.872	19.343	-12.415	-12.415	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.072	0.030	15.195	0.059	0.059	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.823	-0.902	17.255	-14.289	-14.289	0.000	0.000	0.000	0.000
251	A	253	THR	0	-0.040	-0.042	19.747	0.136	0.136	0.000	0.000	0.000	0.000
252	A	254	LEU	0	-0.048	-0.029	15.098	0.032	0.032	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.920	0.952	15.693	15.182	15.182	0.000	0.000	0.000	0.000
254	A	256	PHE	0	-0.033	0.001	16.679	0.128	0.128	0.000	0.000	0.000	0.000
255	A	257	PHE	0	-0.001	-0.014	18.815	0.302	0.302	0.000	0.000	0.000	0.000
256	A	258	VAL	0	0.039	0.028	13.105	0.262	0.262	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.846	-0.922	16.174	-15.759	-15.759	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.895	-0.920	18.140	-10.903	-10.903	0.000	0.000	0.000	0.000
259	A	261	ILE	0	0.023	-0.015	17.692	0.449	0.449	0.000	0.000	0.000	0.000
260	A	262	ARG	1	0.980	1.000	10.420	19.884	19.884	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.840	0.902	18.083	12.192	12.192	0.000	0.000	0.000	0.000
262	A	264	ARG	1	0.741	0.842	21.498	11.013	11.013	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.058	0.031	19.238	0.493	0.493	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.961	0.988	21.036	12.281	12.281	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.773	0.879	22.627	10.620	10.620	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.077	-0.077	23.270	0.552	0.552	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.016	0.006	23.268	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.829	0.912	17.666	13.162	13.162	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.030	-0.029	13.659	0.250	0.250	0.000	0.000	0.000	0.000
270	A	272	PRO	0	-0.018	-0.025	14.191	-0.199	-0.199	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.853	-0.909	10.319	-21.115	-21.115	0.000	0.000	0.000	0.000
272	A	274	HIS	0	-0.149	-0.081	10.571	-1.638	-1.638	0.000	0.000	0.000	0.000
273	A	275	ILE	0	-0.046	-0.031	12.237	1.047	1.047	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.849	0.939	6.461	23.805	23.805	0.000	0.000	0.000	0.000
275	A	277	MET	0	-0.039	-0.015	10.353	1.925	1.925	0.000	0.000	0.000	0.000
276	A	278	PHE	0	0.009	-0.003	10.840	-1.471	-1.471	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.045	0.029	13.159	0.977	0.977	0.000	0.000	0.000	0.000
278	A	280	GLY	0	0.021	0.008	15.390	-0.229	-0.229	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.031	-0.031	15.492	-0.157	-0.157	0.000	0.000	0.000	0.000
280	A	282	CYS	0	-0.058	0.012	18.657	0.065	0.065	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.010	-0.009	17.730	-0.286	-0.286	0.000	0.000	0.000	0.000
282	A	284	ILE	0	-0.004	0.013	21.169	0.311	0.311	0.000	0.000	0.000	0.000
283	A	285	VAL	0	0.044	0.013	20.119	-0.177	-0.177	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.042	0.014	23.266	0.546	0.546	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.881	0.916	23.880	10.163	10.163	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.037	-0.034	25.018	-0.213	-0.213	0.000	0.000	0.000	0.000
287	A	289	HIS	0	0.034	-0.003	26.501	-0.278	-0.278	0.000	0.000	0.000	0.000
288	A	290	ASP	-1	-0.854	-0.933	27.384	-9.563	-9.563	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.765	-0.836	28.179	-10.685	-10.685	0.000	0.000	0.000	0.000
290	A	292	ALA	0	-0.027	-0.001	25.661	0.061	0.061	0.000	0.000	0.000	0.000
291	A	293	MET	0	0.019	0.004	27.597	0.044	0.044	0.000	0.000	0.000	0.000
292	A	294	GLU	-1	-0.933	-0.965	30.378	-8.671	-8.671	0.000	0.000	0.000	0.000
293	A	295	LYS	1	0.805	0.882	26.365	11.274	11.274	0.000	0.000	0.000	0.000
294	A	296	LEU	0	-0.007	-0.004	27.756	0.094	0.094	0.000	0.000	0.000	0.000
295	A	297	ASN	0	-0.008	-0.021	30.358	0.147	0.147	0.000	0.000	0.000	0.000
296	A	298	SER	0	-0.020	-0.008	33.455	0.316	0.316	0.000	0.000	0.000	0.000
297	A	299	PHE	0	0.010	-0.005	27.500	0.118	0.118	0.000	0.000	0.000	0.000
298	A	300	GLN	0	0.026	0.011	33.084	-0.035	-0.035	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.894	0.961	34.713	7.719	7.719	0.000	0.000	0.000	0.000
300	A	302	TYR	0	-0.004	-0.016	36.080	0.245	0.245	0.000	0.000	0.000	0.000
301	A	303	TRP	0	-0.011	-0.004	29.154	-0.083	-0.083	0.000	0.000	0.000	0.000
302	A	304	SER	0	-0.044	-0.042	35.528	0.217	0.217	0.000	0.000	0.000	0.000
303	A	305	LEU	0	-0.002	0.004	37.370	-0.106	-0.106	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.779	-0.885	38.595	-6.766	-6.766	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.035	0.017	37.776	0.039	0.039	0.000	0.000	0.000	0.000
306	A	308	HIS	0	0.019	0.009	31.671	-0.154	-0.154	0.000	0.000	0.000	0.000
307	A	309	LEU	0	0.028	0.010	35.712	-0.103	-0.103	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.006	-0.006	38.448	0.026	0.026	0.000	0.000	0.000	0.000
309	A	311	HIS	0	-0.033	-0.008	29.516	0.006	0.006	0.000	0.000	0.000	0.000
310	A	312	TYR	0	0.048	0.010	33.871	-0.152	-0.152	0.000	0.000	0.000	0.000
311	A	313	GLY	0	0.016	0.017	35.202	0.009	0.009	0.000	0.000	0.000	0.000
312	A	314	GLY	0	-0.050	-0.039	36.929	0.070	0.070	0.000	0.000	0.000	0.000
313	A	315	GLY	0	-0.008	-0.006	33.130	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.062	-0.038	33.391	-0.037	-0.037	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.034	0.031	35.318	0.067	0.067	0.000	0.000	0.000	0.000
316	A	318	TYR	0	-0.035	-0.025	37.249	0.173	0.173	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.765	-0.873	40.172	-6.623	-6.623	0.000	0.000	0.000	0.000
318	A	320	LEU	0	0.019	-0.012	38.411	0.145	0.145	0.000	0.000	0.000	0.000
319	A	321	SER	0	-0.041	-0.022	42.926	0.117	0.117	0.000	0.000	0.000	0.000
320	A	322	LYS	1	0.798	0.900	46.138	6.392	6.392	0.000	0.000	0.000	0.000
321	A	323	TYR	0	-0.018	-0.007	43.689	0.009	0.009	0.000	0.000	0.000	0.000
322	A	324	SER	0	0.004	0.010	46.725	0.021	0.021	0.000	0.000	0.000	0.000
323	A	325	SER	0	0.034	0.005	44.706	-0.141	-0.141	0.000	0.000	0.000	0.000
324	A	326	ASN	0	-0.066	-0.044	44.568	-0.195	-0.195	0.000	0.000	0.000	0.000
325	A	327	ASP	-1	-0.801	-0.891	45.291	-6.246	-6.246	0.000	0.000	0.000	0.000
326	A	328	TYR	0	-0.024	-0.025	41.070	-0.109	-0.109	0.000	0.000	0.000	0.000
327	A	329	ILE	0	-0.017	0.006	38.324	0.036	0.036	0.000	0.000	0.000	0.000
328	A	330	GLY	0	-0.016	0.013	36.314	0.006	0.006	0.000	0.000	0.000	0.000
329	A	331	SER	0	-0.002	-0.020	36.522	0.058	0.058	0.000	0.000	0.000	0.000
330	A	332	ILE	0	-0.028	-0.001	34.484	0.025	0.025	0.000	0.000	0.000	0.000
331	A	333	SER	0	0.064	0.033	37.971	0.039	0.039	0.000	0.000	0.000	0.000
332	A	334	VAL	0	0.025	-0.006	39.705	-0.174	-0.174	0.000	0.000	0.000	0.000
333	A	335	GLY	0	0.042	0.026	40.602	-0.068	-0.068	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.900	-0.944	34.769	-8.350	-8.350	0.000	0.000	0.000	0.000
335	A	337	ILE	0	-0.031	-0.009	35.689	-0.191	-0.191	0.000	0.000	0.000	0.000
336	A	338	ILE	0	0.010	-0.012	36.178	-0.164	-0.164	0.000	0.000	0.000	0.000
337	A	339	ASN	0	-0.015	0.000	37.453	0.008	0.008	0.000	0.000	0.000	0.000
338	A	340	ASN	0	-0.037	-0.042	32.565	-0.136	-0.136	0.000	0.000	0.000	0.000
339	A	341	MET	0	-0.030	0.005	32.579	-0.259	-0.259	0.000	0.000	0.000	0.000
340	A	342	SER	0	-0.080	-0.031	34.242	-0.055	-0.055	0.000	0.000	0.000	0.000
341	A	343	LYS	1	0.880	0.949	30.007	9.494	9.494	0.000	0.000	0.000	0.000
342	A	344	LEU	0	0.046	0.015	29.067	-0.199	-0.199	0.000	0.000	0.000	0.000
343	A	345	ASP	-1	-0.881	-0.920	26.468	-10.239	-10.239	0.000	0.000	0.000	0.000
344	A	346	GLY	0	0.007	0.014	27.115	-0.180	-0.180	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.815	0.920	25.980	9.465	9.465	0.000	0.000	0.000	0.000
346	A	348	TRP	0	0.014	0.003	24.597	-0.219	-0.219	0.000	0.000	0.000	0.000
347	A	349	PHE	0	0.017	-0.005	20.498	-0.260	-0.260	0.000	0.000	0.000	0.000
348	A	350	LYS	1	0.896	0.950	17.649	14.338	14.338	0.000	0.000	0.000	0.000
349	A	351	LEU	0	0.022	0.005	20.349	-0.040	-0.040	0.000	0.000	0.000	0.000
350	A	352	SER	0	-0.071	-0.049	18.687	0.110	0.110	0.000	0.000	0.000	0.000
351	A	353	VAL	0	0.038	0.012	20.794	0.071	0.071	0.000	0.000	0.000	0.000
352	A	354	GLY	0	0.036	0.012	23.057	-0.064	-0.064	0.000	0.000	0.000	0.000
353	A	355	THR	0	0.016	0.019	21.657	-0.117	-0.117	0.000	0.000	0.000	0.000
354	A	356	PRO	0	0.036	0.011	17.991	-0.394	-0.394	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.823	0.909	15.847	17.118	17.118	0.000	0.000	0.000	0.000
356	A	358	LYS	1	0.933	0.979	16.131	12.163	12.163	0.000	0.000	0.000	0.000
357	A	359	VAL	0	0.038	0.014	16.443	-0.493	-0.493	0.000	0.000	0.000	0.000
358	A	360	ALA	0	0.022	0.014	12.443	-0.560	-0.560	0.000	0.000	0.000	0.000
359	A	361	ASP	-1	-0.770	-0.869	12.524	-19.938	-19.938	0.000	0.000	0.000	0.000
360	A	362	GLU	-1	-0.821	-0.882	13.560	-14.714	-14.714	0.000	0.000	0.000	0.000
361	A	363	MET	0	-0.050	-0.014	11.463	-0.032	-0.032	0.000	0.000	0.000	0.000
362	A	364	GLN	0	-0.013	-0.036	7.937	1.331	1.331	0.000	0.000	0.000	0.000
363	A	365	TYR	0	-0.063	-0.035	9.760	-0.620	-0.620	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.009	-0.003	12.220	0.260	0.260	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.010	-0.014	5.775	0.102	0.102	0.000	0.000	0.000	0.000
366	A	368	GLU	-1	-0.898	-0.944	6.883	-33.694	-33.694	0.000	0.000	0.000	0.000
367	A	369	GLU	-1	-0.868	-0.912	8.810	-18.288	-18.288	0.000	0.000	0.000	0.000
368	A	370	ALA	0	-0.115	-0.067	11.629	1.310	1.310	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.005	0.012	9.127	0.799	0.799	0.000	0.000	0.000	0.000
370	A	372	ILE	0	-0.092	-0.035	9.718	0.373	0.373	0.000	0.000	0.000	0.000
371	A	373	ASP	-1	-0.796	-0.904	6.575	-26.869	-26.869	0.000	0.000	0.000	0.000
372	A	374	GLY	0	0.007	-0.018	6.836	-1.939	-1.939	0.000	0.000	0.000	0.000
373	A	375	PHE	0	-0.039	-0.014	9.447	1.197	1.197	0.000	0.000	0.000	0.000
374	A	376	ASN	0	0.004	0.002	12.956	-0.060	-0.060	0.000	0.000	0.000	0.000
375	A	377	LEU	0	-0.016	-0.010	16.251	0.472	0.472	0.000	0.000	0.000	0.000
376	A	378	VAL	0	-0.020	-0.023	18.107	0.524	0.524	0.000	0.000	0.000	0.000
377	A	379	GLN	0	-0.017	0.011	21.790	0.114	0.114	0.000	0.000	0.000	0.000
378	A	380	TYR	0	-0.041	-0.063	24.756	0.145	0.145	0.000	0.000	0.000	0.000
379	A	381	VAL	0	-0.005	-0.001	27.432	0.358	0.358	0.000	0.000	0.000	0.000
380	A	382	SER	0	-0.005	0.015	27.500	-0.306	-0.306	0.000	0.000	0.000	0.000
381	A	383	PRO	0	0.063	0.013	26.921	0.314	0.314	0.000	0.000	0.000	0.000
382	A	384	GLY	0	0.065	0.015	26.013	-0.415	-0.415	0.000	0.000	0.000	0.000
383	A	385	THR	0	0.046	0.014	23.162	-0.183	-0.183	0.000	0.000	0.000	0.000
384	A	386	PHE	0	0.022	0.005	20.706	-0.607	-0.607	0.000	0.000	0.000	0.000
385	A	387	VAL	0	0.035	0.007	21.189	-0.578	-0.578	0.000	0.000	0.000	0.000
386	A	388	ASP	-1	-0.821	-0.891	22.338	-11.757	-11.757	0.000	0.000	0.000	0.000
387	A	389	PHE	0	-0.019	-0.022	14.160	-0.477	-0.477	0.000	0.000	0.000	0.000
388	A	390	ILE	0	-0.032	-0.024	17.534	-0.899	-0.899	0.000	0.000	0.000	0.000
389	A	391	GLU	-1	-0.967	-0.975	18.076	-12.388	-12.388	0.000	0.000	0.000	0.000
390	A	392	LEU	0	-0.034	-0.025	19.528	-0.212	-0.212	0.000	0.000	0.000	0.000
391	A	393	VAL	0	-0.023	-0.007	14.490	-0.622	-0.622	0.000	0.000	0.000	0.000
392	A	394	VAL	0	0.016	0.019	12.926	-1.268	-1.268	0.000	0.000	0.000	0.000
393	A	395	PRO	0	0.048	0.029	12.483	-1.610	-1.610	0.000	0.000	0.000	0.000
394	A	396	GLU	-1	-0.796	-0.872	12.990	-20.804	-20.804	0.000	0.000	0.000	0.000
395	A	397	LEU	0	0.021	-0.006	9.221	-1.414	-1.414	0.000	0.000	0.000	0.000
396	A	398	GLN	0	-0.029	-0.020	8.464	-2.406	-2.406	0.000	0.000	0.000	0.000
397	A	399	LYS	1	0.804	0.897	9.099	16.722	16.722	0.000	0.000	0.000	0.000
398	A	400	ARG	1	0.746	0.848	8.358	22.122	22.122	0.000	0.000	0.000	0.000
399	A	401	GLY	0	-0.041	-0.019	4.948	-4.219	-4.219	0.000	0.000	0.000	0.000
400	A	402	LEU	0	0.032	0.017	3.662	-8.091	-7.560	0.009	-0.179	-0.362	-0.001
401	A	403	TYR	0	-0.010	-0.013	5.684	0.108	0.108	0.000	0.000	0.000	0.000
402	A	404	ARG	1	0.810	0.882	7.153	21.334	21.334	0.000	0.000	0.000	0.000
403	A	405	VAL	0	0.048	0.017	7.921	1.391	1.391	0.000	0.000	0.000	0.000
404	A	406	ASP	-1	-0.811	-0.915	10.425	-15.426	-15.426	0.000	0.000	0.000	0.000
405	A	407	TYR	0	-0.066	-0.056	10.930	-1.387	-1.387	0.000	0.000	0.000	0.000
406	A	408	GLU	-1	-0.910	-0.927	8.829	-25.207	-25.207	0.000	0.000	0.000	0.000
407	A	409	GLU	-1	-0.936	-0.981	12.531	-13.997	-13.997	0.000	0.000	0.000	0.000
408	A	410	GLY	0	0.032	0.017	15.264	-0.467	-0.467	0.000	0.000	0.000	0.000
409	A	411	THR	0	-0.028	-0.016	17.135	0.097	0.097	0.000	0.000	0.000	0.000
410	A	412	TYR	0	0.014	-0.027	12.879	-1.124	-1.124	0.000	0.000	0.000	0.000
411	A	413	ARG	1	0.819	0.902	13.579	12.481	12.481	0.000	0.000	0.000	0.000
412	A	414	GLU	-1	-0.732	-0.829	12.958	-16.128	-16.128	0.000	0.000	0.000	0.000
413	A	415	LYS	1	0.726	0.859	11.273	15.109	15.109	0.000	0.000	0.000	0.000
414	A	416	LEU	0	-0.076	-0.025	9.276	-1.716	-1.716	0.000	0.000	0.000	0.000
415	A	417	PHE	0	-0.030	-0.040	8.490	-1.752	-1.752	0.000	0.000	0.000	0.000
416	A	418	GLY	0	0.031	0.032	10.422	-0.288	-0.288	0.000	0.000	0.000	0.000
417	A	419	LYS	1	0.853	0.910	11.008	17.152	17.152	0.000	0.000	0.000	0.000
418	A	420	GLY	0	-0.026	-0.010	14.249	-0.172	-0.172	0.000	0.000	0.000	0.000
419	A	421	ASN	0	-0.050	-0.020	12.764	1.598	1.598	0.000	0.000	0.000	0.000
420	A	422	TYR	0	0.017	0.005	15.867	-0.056	-0.056	0.000	0.000	0.000	0.000
421	A	423	ARG	1	0.834	0.922	18.235	11.347	11.347	0.000	0.000	0.000	0.000
422	A	424	LEU	0	-0.007	0.007	18.803	-0.432	-0.432	0.000	0.000	0.000	0.000
423	A	425	PRO	0	0.062	0.035	16.263	0.455	0.455	0.000	0.000	0.000	0.000
424	A	426	ASP	-1	-0.884	-0.940	19.210	-11.742	-11.742	0.000	0.000	0.000	0.000
425	A	427	ASP	-1	-0.862	-0.918	18.464	-13.891	-13.891	0.000	0.000	0.000	0.000
426	A	428	HIS	0	-0.023	-0.019	18.927	0.384	0.384	0.000	0.000	0.000	0.000
427	A	429	ILE	0	0.015	0.002	21.686	0.433	0.433	0.000	0.000	0.000	0.000
428	A	430	ALA	0	0.002	0.006	23.799	0.336	0.336	0.000	0.000	0.000	0.000
429	A	431	ALA	0	0.033	0.018	23.707	0.345	0.345	0.000	0.000	0.000	0.000
430	A	432	ARG	1	0.903	0.940	25.743	10.060	10.060	0.000	0.000	0.000	0.000
431	A	433	TYR	0	-0.120	-0.088	28.786	0.258	0.258	0.000	0.000	0.000	0.000
432	A	434	ARG	1	0.835	0.908	22.131	11.499	11.499	0.000	0.000	0.000	0.000
433	A	435	ASN	0	-0.030	0.008	29.930	0.351	0.351	0.000	0.000	0.000	0.000

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