FMO DATABASE

FMODB ID: K23Z3

Calculation Name: 3GQB-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GQB

Chain ID: B

ChEMBL ID:

UniProt ID: Q56403

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	460
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8436199.549573
FMO2-HF: Nuclear repulsion	8258661.911965
FMO2-HF: Total energy	-177537.637608
FMO2-MP2: Total energy	-178062.583285

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(B:5:LYS)

Summations of interaction energy for fragment #1(B:5: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.
-235.068	-229.55	0.42	-2.406	-3.532	-0.014

Interaction energy analysis for fragmet #1(B:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.950 / q_NPA : 0.957

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	B	7	GLU	-1	-0.831	-0.868	3.187	-74.064	-71.635	0.056	-1.175	-1.311	-0.004
4	B	8	TYR	0	-0.110	-0.061	5.602	3.202	3.202	0.000	0.000	0.000	0.000
5	B	9	THR	0	0.035	-0.003	8.900	-0.234	-0.234	0.000	0.000	0.000	0.000
6	B	10	GLY	0	0.017	0.038	11.667	1.374	1.374	0.000	0.000	0.000	0.000
7	B	11	ILE	0	0.014	0.014	12.174	0.546	0.546	0.000	0.000	0.000	0.000
8	B	12	THR	0	0.012	0.005	15.922	0.695	0.695	0.000	0.000	0.000	0.000
9	B	13	TYR	0	-0.028	-0.021	18.879	1.066	1.066	0.000	0.000	0.000	0.000
10	B	14	ILE	0	0.009	0.004	17.267	-0.762	-0.762	0.000	0.000	0.000	0.000
11	B	15	SER	0	-0.040	-0.017	20.392	0.831	0.831	0.000	0.000	0.000	0.000
12	B	16	GLY	0	0.018	0.020	22.606	-0.103	-0.103	0.000	0.000	0.000	0.000
13	B	17	PRO	0	0.021	0.000	20.315	-0.489	-0.489	0.000	0.000	0.000	0.000
14	B	18	LEU	0	-0.018	0.005	18.549	-1.113	-1.113	0.000	0.000	0.000	0.000
15	B	19	LEU	0	0.023	0.015	13.016	0.455	0.455	0.000	0.000	0.000	0.000
16	B	20	PHE	0	0.001	0.006	16.592	-0.285	-0.285	0.000	0.000	0.000	0.000
17	B	21	VAL	0	-0.023	-0.027	11.530	-0.325	-0.325	0.000	0.000	0.000	0.000
18	B	22	GLU	-1	-0.874	-0.949	14.861	-15.320	-15.320	0.000	0.000	0.000	0.000
19	B	23	ASN	0	-0.078	-0.042	13.903	-0.864	-0.864	0.000	0.000	0.000	0.000
20	B	24	ALA	0	0.067	0.024	11.631	-1.453	-1.453	0.000	0.000	0.000	0.000
21	B	25	LYS	1	0.944	0.977	12.468	15.517	15.517	0.000	0.000	0.000	0.000
22	B	26	ASP	-1	-0.848	-0.915	9.315	-25.148	-25.148	0.000	0.000	0.000	0.000
23	B	27	LEU	0	-0.037	-0.001	7.964	-1.604	-1.604	0.000	0.000	0.000	0.000
24	B	28	ALA	0	0.037	0.030	10.833	1.987	1.987	0.000	0.000	0.000	0.000
25	B	29	TYR	0	0.001	-0.019	13.237	-0.736	-0.736	0.000	0.000	0.000	0.000
26	B	30	GLY	0	-0.014	-0.002	15.622	0.385	0.385	0.000	0.000	0.000	0.000
27	B	31	ALA	0	-0.025	-0.006	9.866	-0.500	-0.500	0.000	0.000	0.000	0.000
28	B	32	ILE	0	-0.019	-0.003	8.995	1.049	1.049	0.000	0.000	0.000	0.000
29	B	33	VAL	0	-0.027	-0.025	7.141	-3.568	-3.568	0.000	0.000	0.000	0.000
30	B	34	ASP	-1	-0.861	-0.944	4.915	-44.691	-44.691	0.000	0.000	0.000	0.000
31	B	35	ILE	0	-0.030	-0.018	6.878	-0.985	-0.985	0.000	0.000	0.000	0.000
32	B	36	LYS	1	0.947	0.983	6.569	39.115	39.115	0.000	0.000	0.000	0.000
33	B	37	ASP	-1	-0.768	-0.889	9.537	-20.876	-20.876	0.000	0.000	0.000	0.000
34	B	38	GLY	0	0.069	0.033	12.623	-0.863	-0.863	0.000	0.000	0.000	0.000
35	B	39	THR	0	-0.141	-0.088	14.709	-0.224	-0.224	0.000	0.000	0.000	0.000
36	B	40	GLY	0	-0.018	0.001	11.505	0.416	0.416	0.000	0.000	0.000	0.000
37	B	41	ARG	1	0.774	0.872	10.666	16.883	16.883	0.000	0.000	0.000	0.000
38	B	42	VAL	0	-0.025	-0.023	6.909	-0.941	-0.941	0.000	0.000	0.000	0.000
39	B	43	ARG	1	0.810	0.899	9.812	22.363	22.363	0.000	0.000	0.000	0.000
40	B	44	GLY	0	0.052	0.038	10.172	-2.806	-2.806	0.000	0.000	0.000	0.000
41	B	45	GLY	0	0.048	0.023	11.069	2.174	2.174	0.000	0.000	0.000	0.000
42	B	46	GLN	0	-0.087	-0.035	11.764	-0.838	-0.838	0.000	0.000	0.000	0.000
43	B	47	VAL	0	0.007	0.008	11.767	1.061	1.061	0.000	0.000	0.000	0.000
44	B	48	ILE	0	-0.024	-0.010	14.404	0.700	0.700	0.000	0.000	0.000	0.000
45	B	49	GLU	-1	-0.925	-0.978	17.506	-12.961	-12.961	0.000	0.000	0.000	0.000
46	B	50	VAL	0	-0.016	-0.002	14.982	-1.041	-1.041	0.000	0.000	0.000	0.000
47	B	51	SER	0	-0.031	-0.006	17.962	1.032	1.032	0.000	0.000	0.000	0.000
48	B	52	GLU	-1	-1.008	-1.022	17.913	-13.721	-13.721	0.000	0.000	0.000	0.000
49	B	53	GLU	-1	-0.912	-0.945	18.780	-13.681	-13.681	0.000	0.000	0.000	0.000
50	B	54	TYR	0	-0.029	-0.026	17.136	-0.380	-0.380	0.000	0.000	0.000	0.000
51	B	55	ALA	0	-0.027	-0.001	14.140	0.446	0.446	0.000	0.000	0.000	0.000
52	B	56	VAL	0	0.024	0.019	16.080	-0.426	-0.426	0.000	0.000	0.000	0.000
53	B	57	ILE	0	-0.017	-0.016	11.289	-0.448	-0.448	0.000	0.000	0.000	0.000
54	B	58	GLN	0	-0.004	0.000	15.112	0.898	0.898	0.000	0.000	0.000	0.000
55	B	59	VAL	0	-0.025	-0.036	14.258	-1.018	-1.018	0.000	0.000	0.000	0.000
56	B	60	PHE	0	-0.093	-0.048	12.711	0.983	0.983	0.000	0.000	0.000	0.000
57	B	61	GLU	-1	-0.849	-0.928	14.523	-20.839	-20.839	0.000	0.000	0.000	0.000
58	B	62	GLU	-1	-0.818	-0.885	17.994	-16.656	-16.656	0.000	0.000	0.000	0.000
59	B	63	THR	0	0.078	0.035	18.176	-1.266	-1.266	0.000	0.000	0.000	0.000
60	B	64	THR	0	-0.024	-0.029	19.239	-0.169	-0.169	0.000	0.000	0.000	0.000
61	B	65	GLY	0	-0.001	0.005	18.533	-0.615	-0.615	0.000	0.000	0.000	0.000
62	B	66	LEU	0	-0.023	0.019	14.305	-0.518	-0.518	0.000	0.000	0.000	0.000
63	B	67	ASP	-1	-0.779	-0.866	16.791	-17.344	-17.344	0.000	0.000	0.000	0.000
64	B	68	LEU	0	0.003	-0.002	16.608	-1.052	-1.052	0.000	0.000	0.000	0.000
65	B	69	ALA	0	-0.050	-0.020	17.283	-0.221	-0.221	0.000	0.000	0.000	0.000
66	B	70	THR	0	-0.132	-0.096	15.162	-0.513	-0.513	0.000	0.000	0.000	0.000
67	B	71	THR	0	-0.028	-0.009	12.172	-1.358	-1.358	0.000	0.000	0.000	0.000
68	B	72	SER	0	-0.106	-0.087	6.910	1.335	1.335	0.000	0.000	0.000	0.000
69	B	73	VAL	0	0.030	0.017	7.705	-1.502	-1.502	0.000	0.000	0.000	0.000
70	B	74	SER	0	-0.004	-0.002	2.578	-10.571	-9.360	0.306	-0.532	-0.985	-0.005
71	B	75	LEU	0	0.012	0.009	4.074	1.717	2.065	-0.001	-0.042	-0.305	0.000
72	B	76	VAL	0	-0.043	0.001	3.252	-14.094	-12.594	0.060	-0.657	-0.903	-0.005
73	B	77	GLU	-1	-0.822	-0.911	5.052	-23.738	-23.708	-0.001	0.000	-0.028	0.000
74	B	78	ASP	-1	-0.883	-0.953	8.176	-23.766	-23.766	0.000	0.000	0.000	0.000
75	B	79	VAL	0	-0.001	0.008	10.763	1.780	1.780	0.000	0.000	0.000	0.000
76	B	80	ALA	0	0.055	0.025	12.729	-1.052	-1.052	0.000	0.000	0.000	0.000
77	B	81	ARG	1	0.831	0.907	12.173	22.739	22.739	0.000	0.000	0.000	0.000
78	B	82	LEU	0	0.020	-0.002	14.629	-0.761	-0.761	0.000	0.000	0.000	0.000
79	B	83	GLY	0	-0.051	-0.018	16.170	0.375	0.375	0.000	0.000	0.000	0.000
80	B	84	VAL	0	0.030	0.014	17.132	0.472	0.472	0.000	0.000	0.000	0.000
81	B	85	SER	0	0.031	-0.005	20.865	0.061	0.061	0.000	0.000	0.000	0.000
82	B	86	LYS	1	0.921	0.947	23.796	10.435	10.435	0.000	0.000	0.000	0.000
83	B	87	GLU	-1	-0.929	-0.959	25.458	-10.625	-10.625	0.000	0.000	0.000	0.000
84	B	88	MET	0	-0.077	-0.021	21.509	-0.193	-0.193	0.000	0.000	0.000	0.000
85	B	89	LEU	0	0.038	0.016	25.821	0.083	0.083	0.000	0.000	0.000	0.000
86	B	90	GLY	0	-0.013	0.001	29.002	-0.132	-0.132	0.000	0.000	0.000	0.000
87	B	91	ARG	1	0.712	0.850	22.752	13.104	13.104	0.000	0.000	0.000	0.000
88	B	92	ARG	1	0.955	0.957	25.562	11.331	11.331	0.000	0.000	0.000	0.000
89	B	93	PHE	0	-0.061	-0.009	20.133	-0.318	-0.318	0.000	0.000	0.000	0.000
90	B	94	ASN	0	0.082	0.034	18.430	0.385	0.385	0.000	0.000	0.000	0.000
91	B	95	GLY	0	0.044	0.027	20.930	-0.152	-0.152	0.000	0.000	0.000	0.000
92	B	96	ILE	0	-0.017	-0.010	14.072	-0.119	-0.119	0.000	0.000	0.000	0.000
93	B	97	GLY	0	0.030	-0.005	16.709	-0.715	-0.715	0.000	0.000	0.000	0.000
94	B	98	LYS	1	0.903	0.955	12.355	22.686	22.686	0.000	0.000	0.000	0.000
95	B	99	PRO	0	0.007	-0.014	17.843	0.638	0.638	0.000	0.000	0.000	0.000
96	B	100	ILE	0	-0.004	0.008	20.659	-0.284	-0.284	0.000	0.000	0.000	0.000
97	B	101	ASP	-1	-0.790	-0.869	23.480	-12.386	-12.386	0.000	0.000	0.000	0.000
98	B	102	GLY	0	-0.022	-0.004	24.392	0.423	0.423	0.000	0.000	0.000	0.000
99	B	103	LEU	0	-0.015	0.000	24.739	0.181	0.181	0.000	0.000	0.000	0.000
100	B	104	PRO	0	0.003	0.005	21.485	-0.651	-0.651	0.000	0.000	0.000	0.000
101	B	105	PRO	0	0.004	-0.018	16.858	0.289	0.289	0.000	0.000	0.000	0.000
102	B	106	ILE	0	-0.014	0.010	18.969	0.224	0.224	0.000	0.000	0.000	0.000
103	B	107	THR	0	0.017	0.001	18.259	-0.793	-0.793	0.000	0.000	0.000	0.000
104	B	108	PRO	0	-0.070	-0.017	16.317	0.723	0.723	0.000	0.000	0.000	0.000
105	B	109	GLU	-1	-0.846	-0.930	19.351	-13.705	-13.705	0.000	0.000	0.000	0.000
106	B	110	LYS	1	0.889	0.935	19.206	13.223	13.223	0.000	0.000	0.000	0.000
107	B	111	ARG	1	0.856	0.921	11.650	23.927	23.927	0.000	0.000	0.000	0.000
108	B	112	LEU	0	-0.003	-0.003	16.933	0.096	0.096	0.000	0.000	0.000	0.000
109	B	113	PRO	0	0.026	0.007	17.424	-0.651	-0.651	0.000	0.000	0.000	0.000
110	B	114	ILE	0	0.043	0.025	17.061	0.855	0.855	0.000	0.000	0.000	0.000
111	B	115	THR	0	-0.022	-0.014	19.747	0.542	0.542	0.000	0.000	0.000	0.000
112	B	116	GLY	0	-0.032	0.011	21.749	0.619	0.619	0.000	0.000	0.000	0.000
113	B	117	LEU	0	-0.003	-0.024	23.968	-0.184	-0.184	0.000	0.000	0.000	0.000
114	B	118	PRO	0	0.012	0.026	26.723	0.222	0.222	0.000	0.000	0.000	0.000
115	B	119	LEU	0	0.022	0.006	30.341	0.052	0.052	0.000	0.000	0.000	0.000
116	B	120	ASN	0	0.017	-0.002	32.803	0.311	0.311	0.000	0.000	0.000	0.000
117	B	121	PRO	0	0.034	0.004	35.138	0.109	0.109	0.000	0.000	0.000	0.000
118	B	122	VAL	0	-0.009	-0.012	38.539	0.149	0.149	0.000	0.000	0.000	0.000
119	B	123	ALA	0	-0.004	0.019	36.301	0.090	0.090	0.000	0.000	0.000	0.000
120	B	124	ARG	1	0.898	0.967	35.202	8.584	8.584	0.000	0.000	0.000	0.000
121	B	125	ARG	1	0.980	0.972	39.376	7.855	7.855	0.000	0.000	0.000	0.000
122	B	126	LYS	1	0.919	0.961	42.257	6.480	6.480	0.000	0.000	0.000	0.000
123	B	127	PRO	0	0.009	0.010	41.473	0.057	0.057	0.000	0.000	0.000	0.000
124	B	128	GLU	-1	-0.951	-0.979	43.808	-6.649	-6.649	0.000	0.000	0.000	0.000
125	B	129	GLN	0	0.024	0.022	44.593	0.211	0.211	0.000	0.000	0.000	0.000
126	B	130	PHE	0	0.031	0.007	45.215	-0.139	-0.139	0.000	0.000	0.000	0.000
127	B	131	ILE	0	-0.021	-0.012	40.394	-0.092	-0.092	0.000	0.000	0.000	0.000
128	B	132	GLN	0	0.022	0.051	44.758	0.206	0.206	0.000	0.000	0.000	0.000
129	B	133	THR	0	0.000	-0.046	43.709	-0.123	-0.123	0.000	0.000	0.000	0.000
130	B	134	GLY	0	0.042	0.025	45.617	-0.099	-0.099	0.000	0.000	0.000	0.000
131	B	135	ILE	0	-0.016	0.017	46.068	0.127	0.127	0.000	0.000	0.000	0.000
132	B	136	SER	0	0.014	0.004	49.592	0.021	0.021	0.000	0.000	0.000	0.000
133	B	137	THR	0	0.040	0.006	50.873	0.004	0.004	0.000	0.000	0.000	0.000
134	B	138	ILE	0	0.037	0.013	45.044	-0.012	-0.012	0.000	0.000	0.000	0.000
135	B	139	ASP	-1	-0.753	-0.848	48.099	-6.639	-6.639	0.000	0.000	0.000	0.000
136	B	140	VAL	0	-0.044	-0.033	50.182	0.040	0.040	0.000	0.000	0.000	0.000
137	B	141	MET	0	-0.044	-0.016	52.885	0.063	0.063	0.000	0.000	0.000	0.000
138	B	142	ASN	0	-0.032	-0.030	48.602	-0.027	-0.027	0.000	0.000	0.000	0.000
139	B	143	THR	0	-0.012	-0.001	47.768	-0.122	-0.122	0.000	0.000	0.000	0.000
140	B	144	LEU	0	0.079	0.059	40.696	-0.043	-0.043	0.000	0.000	0.000	0.000
141	B	145	VAL	0	-0.047	-0.024	44.028	0.105	0.105	0.000	0.000	0.000	0.000
142	B	146	ARG	1	0.890	0.923	40.712	7.229	7.229	0.000	0.000	0.000	0.000
143	B	147	GLY	0	-0.020	-0.004	38.238	0.095	0.095	0.000	0.000	0.000	0.000
144	B	148	GLN	0	0.003	0.016	38.862	-0.039	-0.039	0.000	0.000	0.000	0.000
145	B	149	LYS	1	0.870	0.952	36.347	8.168	8.168	0.000	0.000	0.000	0.000
146	B	150	LEU	0	-0.015	-0.010	38.749	0.172	0.172	0.000	0.000	0.000	0.000
147	B	151	PRO	0	0.025	0.011	38.498	-0.067	-0.067	0.000	0.000	0.000	0.000
148	B	152	ILE	0	0.016	0.002	40.010	0.257	0.257	0.000	0.000	0.000	0.000
149	B	153	PHE	0	-0.018	-0.024	40.778	-0.154	-0.154	0.000	0.000	0.000	0.000
150	B	154	SER	0	0.049	0.002	41.723	0.256	0.256	0.000	0.000	0.000	0.000
151	B	155	GLY	0	0.074	0.027	43.609	0.037	0.037	0.000	0.000	0.000	0.000
152	B	156	SER	0	0.133	0.058	41.123	-0.061	-0.061	0.000	0.000	0.000	0.000
153	B	157	GLY	0	-0.023	0.013	42.906	0.231	0.231	0.000	0.000	0.000	0.000
154	B	158	LEU	0	-0.054	-0.032	45.124	0.074	0.074	0.000	0.000	0.000	0.000
155	B	159	PRO	0	0.029	0.036	43.411	-0.159	-0.159	0.000	0.000	0.000	0.000
156	B	160	ALA	0	0.026	0.001	40.080	0.043	0.043	0.000	0.000	0.000	0.000
157	B	161	ASN	0	0.031	0.012	37.495	-0.174	-0.174	0.000	0.000	0.000	0.000
158	B	162	GLU	-1	-0.842	-0.926	39.486	-7.545	-7.545	0.000	0.000	0.000	0.000
159	B	163	ILE	0	0.017	0.015	42.522	0.048	0.048	0.000	0.000	0.000	0.000
160	B	164	ALA	0	-0.034	-0.017	37.343	-0.022	-0.022	0.000	0.000	0.000	0.000
161	B	165	ALA	0	0.018	-0.006	38.572	-0.092	-0.092	0.000	0.000	0.000	0.000
162	B	166	GLN	0	-0.063	-0.039	39.515	-0.010	-0.010	0.000	0.000	0.000	0.000
163	B	167	ILE	0	0.005	-0.005	40.617	0.071	0.071	0.000	0.000	0.000	0.000
164	B	168	ALA	0	-0.006	0.004	37.215	-0.010	-0.010	0.000	0.000	0.000	0.000
165	B	169	ARG	1	0.837	0.925	39.019	7.402	7.402	0.000	0.000	0.000	0.000
166	B	170	GLN	0	-0.097	-0.040	41.335	0.152	0.152	0.000	0.000	0.000	0.000
167	B	171	ALA	0	-0.003	0.001	40.703	0.106	0.106	0.000	0.000	0.000	0.000
168	B	172	THR	0	-0.027	-0.012	42.350	-0.122	-0.122	0.000	0.000	0.000	0.000
169	B	173	VAL	0	-0.009	0.011	41.685	0.085	0.085	0.000	0.000	0.000	0.000
170	B	174	ARG	1	0.854	0.916	44.491	6.275	6.275	0.000	0.000	0.000	0.000
171	B	175	PRO	0	0.090	0.056	45.875	0.122	0.122	0.000	0.000	0.000	0.000
172	B	176	ASP	-1	-0.858	-0.930	48.524	-6.163	-6.163	0.000	0.000	0.000	0.000
173	B	177	LEU	0	-0.084	-0.045	51.405	0.149	0.149	0.000	0.000	0.000	0.000
174	B	178	SER	0	-0.006	-0.003	48.365	0.104	0.104	0.000	0.000	0.000	0.000
175	B	179	GLY	0	-0.126	-0.040	51.480	0.006	0.006	0.000	0.000	0.000	0.000
176	B	180	GLU	-1	-0.870	-0.956	46.220	-6.955	-6.955	0.000	0.000	0.000	0.000
177	B	181	GLY	0	-0.012	-0.002	47.339	0.034	0.034	0.000	0.000	0.000	0.000
178	B	182	GLU	-1	-0.907	-0.974	42.973	-7.510	-7.510	0.000	0.000	0.000	0.000
179	B	183	LYS	1	0.896	0.963	42.264	7.003	7.003	0.000	0.000	0.000	0.000
180	B	184	GLU	-1	-0.915	-0.965	39.751	-7.470	-7.470	0.000	0.000	0.000	0.000
181	B	185	GLU	-1	-0.860	-0.957	40.174	-7.343	-7.343	0.000	0.000	0.000	0.000
182	B	186	PRO	0	0.060	0.060	36.271	0.046	0.046	0.000	0.000	0.000	0.000
183	B	187	PHE	0	0.014	-0.010	37.476	-0.105	-0.105	0.000	0.000	0.000	0.000
184	B	188	ALA	0	-0.019	-0.012	32.734	-0.050	-0.050	0.000	0.000	0.000	0.000
185	B	189	VAL	0	-0.020	-0.005	33.515	0.085	0.085	0.000	0.000	0.000	0.000
186	B	190	VAL	0	-0.007	-0.004	27.901	-0.249	-0.249	0.000	0.000	0.000	0.000
187	B	191	PHE	0	-0.007	-0.004	30.285	0.163	0.163	0.000	0.000	0.000	0.000
188	B	192	ALA	0	0.051	0.014	27.335	-0.459	-0.459	0.000	0.000	0.000	0.000
189	B	193	ALA	0	-0.036	-0.023	28.269	0.361	0.361	0.000	0.000	0.000	0.000
190	B	194	MET	0	-0.027	-0.017	26.971	-0.522	-0.522	0.000	0.000	0.000	0.000
191	B	195	GLY	0	0.001	0.001	27.860	0.415	0.415	0.000	0.000	0.000	0.000
192	B	196	ILE	0	0.013	0.024	29.417	0.378	0.378	0.000	0.000	0.000	0.000
193	B	197	THR	0	0.042	0.019	30.562	-0.257	-0.257	0.000	0.000	0.000	0.000
194	B	198	GLN	0	0.051	0.012	30.039	-0.225	-0.225	0.000	0.000	0.000	0.000
195	B	199	ARG	1	0.958	0.971	32.464	8.185	8.185	0.000	0.000	0.000	0.000
196	B	200	GLU	-1	-0.866	-0.954	34.534	-8.859	-8.859	0.000	0.000	0.000	0.000
197	B	201	LEU	0	0.023	0.019	28.790	0.063	0.063	0.000	0.000	0.000	0.000
198	B	202	SER	0	-0.049	-0.031	32.706	0.002	0.002	0.000	0.000	0.000	0.000
199	B	203	TYR	0	-0.001	0.010	34.807	0.092	0.092	0.000	0.000	0.000	0.000
200	B	204	PHE	0	0.057	0.027	33.596	0.117	0.117	0.000	0.000	0.000	0.000
201	B	205	ILE	0	0.019	0.009	29.872	-0.032	-0.032	0.000	0.000	0.000	0.000
202	B	206	GLN	0	0.012	0.005	34.086	0.148	0.148	0.000	0.000	0.000	0.000
203	B	207	GLU	-1	-0.861	-0.952	37.637	-7.535	-7.535	0.000	0.000	0.000	0.000
204	B	208	PHE	0	-0.044	-0.022	34.591	0.154	0.154	0.000	0.000	0.000	0.000
205	B	209	GLU	-1	-0.939	-0.964	34.167	-9.343	-9.343	0.000	0.000	0.000	0.000
206	B	210	ARG	1	0.838	0.934	37.481	7.633	7.633	0.000	0.000	0.000	0.000
207	B	211	THR	0	-0.033	-0.034	40.810	0.262	0.262	0.000	0.000	0.000	0.000
208	B	212	GLY	0	0.016	0.014	38.568	0.070	0.070	0.000	0.000	0.000	0.000
209	B	213	ALA	0	-0.013	-0.006	37.946	-0.099	-0.099	0.000	0.000	0.000	0.000
210	B	214	LEU	0	0.019	0.005	30.959	-0.138	-0.138	0.000	0.000	0.000	0.000
211	B	215	SER	0	-0.063	-0.021	33.063	-0.299	-0.299	0.000	0.000	0.000	0.000
212	B	216	ARG	1	0.966	1.002	33.791	8.089	8.089	0.000	0.000	0.000	0.000
213	B	217	SER	0	-0.011	-0.019	32.099	0.143	0.143	0.000	0.000	0.000	0.000
214	B	218	VAL	0	0.011	0.014	25.525	-0.201	-0.201	0.000	0.000	0.000	0.000
215	B	219	LEU	0	-0.043	-0.022	27.845	0.100	0.100	0.000	0.000	0.000	0.000
216	B	220	PHE	0	0.002	-0.003	21.098	-0.500	-0.500	0.000	0.000	0.000	0.000
217	B	221	LEU	0	-0.011	-0.007	25.522	0.381	0.381	0.000	0.000	0.000	0.000
218	B	222	ASN	0	0.081	0.030	23.132	-0.062	-0.062	0.000	0.000	0.000	0.000
219	B	223	LYS	1	0.930	0.972	25.537	12.660	12.660	0.000	0.000	0.000	0.000
220	B	224	ALA	0	-0.049	-0.041	26.737	-0.260	-0.260	0.000	0.000	0.000	0.000
221	B	225	ASP	-1	-0.967	-0.988	26.817	-11.929	-11.929	0.000	0.000	0.000	0.000
222	B	226	ASP	-1	-0.860	-0.900	22.420	-13.821	-13.821	0.000	0.000	0.000	0.000
223	B	227	PRO	0	0.007	0.018	18.765	0.431	0.431	0.000	0.000	0.000	0.000
224	B	228	THR	0	0.084	0.027	21.640	-0.445	-0.445	0.000	0.000	0.000	0.000
225	B	229	ILE	0	0.020	0.024	17.753	0.360	0.360	0.000	0.000	0.000	0.000
226	B	230	GLU	-1	-0.889	-0.965	18.380	-16.621	-16.621	0.000	0.000	0.000	0.000
227	B	231	ARG	1	0.875	0.957	20.575	11.936	11.936	0.000	0.000	0.000	0.000
228	B	232	ILE	0	0.006	0.001	22.012	0.403	0.403	0.000	0.000	0.000	0.000
229	B	233	LEU	0	0.039	0.010	16.606	0.277	0.277	0.000	0.000	0.000	0.000
230	B	234	THR	0	0.001	-0.010	21.068	0.128	0.128	0.000	0.000	0.000	0.000
231	B	235	PRO	0	-0.007	-0.007	23.449	0.133	0.133	0.000	0.000	0.000	0.000
232	B	236	ARG	1	0.848	0.911	21.765	12.965	12.965	0.000	0.000	0.000	0.000
233	B	237	MET	0	-0.046	0.025	17.351	-0.217	-0.217	0.000	0.000	0.000	0.000
234	B	238	ALA	0	0.041	0.011	21.970	0.160	0.160	0.000	0.000	0.000	0.000
235	B	239	LEU	0	0.001	-0.005	25.560	0.279	0.279	0.000	0.000	0.000	0.000
236	B	240	THR	0	-0.016	-0.007	20.779	0.135	0.135	0.000	0.000	0.000	0.000
237	B	241	VAL	0	-0.011	-0.020	22.825	0.127	0.127	0.000	0.000	0.000	0.000
238	B	242	ALA	0	-0.009	-0.002	25.064	0.345	0.345	0.000	0.000	0.000	0.000
239	B	243	GLU	-1	-0.804	-0.912	26.689	-11.103	-11.103	0.000	0.000	0.000	0.000
240	B	244	TYR	0	-0.032	-0.002	25.019	0.144	0.144	0.000	0.000	0.000	0.000
241	B	245	LEU	0	0.007	-0.005	27.163	0.277	0.277	0.000	0.000	0.000	0.000
242	B	246	ALA	0	0.015	0.018	29.765	0.326	0.326	0.000	0.000	0.000	0.000
243	B	247	PHE	0	-0.080	-0.054	30.647	0.352	0.352	0.000	0.000	0.000	0.000
244	B	248	GLU	-1	-0.917	-0.969	27.126	-11.503	-11.503	0.000	0.000	0.000	0.000
245	B	249	HIS	0	-0.094	-0.038	28.179	-0.147	-0.147	0.000	0.000	0.000	0.000
246	B	250	ASP	-1	-0.915	-0.939	32.448	-8.607	-8.607	0.000	0.000	0.000	0.000
247	B	251	TYR	0	0.015	0.011	32.570	0.140	0.140	0.000	0.000	0.000	0.000
248	B	252	HIS	0	-0.003	0.037	35.086	-0.082	-0.082	0.000	0.000	0.000	0.000
249	B	253	VAL	0	-0.006	-0.003	31.218	-0.043	-0.043	0.000	0.000	0.000	0.000
250	B	254	LEU	0	-0.013	-0.008	34.600	0.184	0.184	0.000	0.000	0.000	0.000
251	B	255	VAL	0	-0.016	-0.014	30.316	-0.188	-0.188	0.000	0.000	0.000	0.000
252	B	256	ILE	0	-0.002	0.003	32.854	0.288	0.288	0.000	0.000	0.000	0.000
253	B	257	LEU	0	-0.007	0.000	29.450	-0.320	-0.320	0.000	0.000	0.000	0.000
254	B	258	THR	0	-0.012	0.016	32.170	0.293	0.293	0.000	0.000	0.000	0.000
255	B	259	ASP	-1	-0.734	-0.850	31.845	-9.151	-9.151	0.000	0.000	0.000	0.000
256	B	260	MET	0	0.018	-0.034	29.924	-0.241	-0.241	0.000	0.000	0.000	0.000
257	B	261	THR	0	-0.014	-0.018	32.924	-0.182	-0.182	0.000	0.000	0.000	0.000
258	B	262	ASN	0	0.041	0.023	30.828	0.023	0.023	0.000	0.000	0.000	0.000
259	B	263	TYR	0	-0.087	-0.071	25.882	-0.548	-0.548	0.000	0.000	0.000	0.000
260	B	264	SER	0	0.014	-0.004	29.144	-0.218	-0.218	0.000	0.000	0.000	0.000
261	B	265	GLU	-1	-1.009	-1.019	31.106	-9.436	-9.436	0.000	0.000	0.000	0.000
262	B	266	ALA	0	0.002	0.009	26.204	-0.104	-0.104	0.000	0.000	0.000	0.000
263	B	267	LEU	0	-0.054	-0.015	26.443	-0.281	-0.281	0.000	0.000	0.000	0.000
264	B	268	ARG	1	0.982	0.965	27.698	9.310	9.310	0.000	0.000	0.000	0.000
265	B	269	GLU	-1	-0.909	-0.910	27.307	-11.623	-11.623	0.000	0.000	0.000	0.000
266	B	270	ILE	0	-0.071	-0.043	22.455	-0.224	-0.224	0.000	0.000	0.000	0.000
267	B	271	GLY	0	0.035	-0.005	25.006	-0.355	-0.355	0.000	0.000	0.000	0.000
268	B	272	ALA	0	-0.050	-0.037	27.801	0.194	0.194	0.000	0.000	0.000	0.000
269	B	273	ALA	0	-0.073	-0.031	24.994	0.097	0.097	0.000	0.000	0.000	0.000
270	B	274	ARG	1	0.911	0.964	22.111	13.259	13.259	0.000	0.000	0.000	0.000
271	B	275	GLU	-1	-0.921	-0.974	25.396	-10.630	-10.630	0.000	0.000	0.000	0.000
272	B	276	GLU	-1	-0.901	-0.919	27.263	-11.264	-11.264	0.000	0.000	0.000	0.000
273	B	277	ILE	0	-0.033	-0.020	30.573	0.233	0.233	0.000	0.000	0.000	0.000
274	B	278	PRO	0	-0.045	-0.018	34.401	0.018	0.018	0.000	0.000	0.000	0.000
275	B	279	GLY	0	0.031	0.010	35.639	0.235	0.235	0.000	0.000	0.000	0.000
276	B	280	ARG	1	0.913	0.948	37.789	7.692	7.692	0.000	0.000	0.000	0.000
277	B	281	ARG	1	0.768	0.856	39.321	6.956	6.956	0.000	0.000	0.000	0.000
278	B	282	GLY	0	0.028	0.038	38.071	-0.030	-0.030	0.000	0.000	0.000	0.000
279	B	283	TYR	0	0.002	-0.008	33.563	-0.084	-0.084	0.000	0.000	0.000	0.000
280	B	284	PRO	0	0.097	0.059	30.577	0.238	0.238	0.000	0.000	0.000	0.000
281	B	285	GLY	0	0.036	0.012	32.843	0.144	0.144	0.000	0.000	0.000	0.000
282	B	286	TYR	0	-0.052	-0.010	27.721	0.331	0.331	0.000	0.000	0.000	0.000
283	B	287	MET	0	0.023	0.004	31.709	-0.240	-0.240	0.000	0.000	0.000	0.000
284	B	288	TYR	0	0.011	0.007	33.046	-0.074	-0.074	0.000	0.000	0.000	0.000
285	B	289	THR	0	0.045	0.006	30.206	0.106	0.106	0.000	0.000	0.000	0.000
286	B	290	ASP	-1	-0.736	-0.827	27.274	-11.616	-11.616	0.000	0.000	0.000	0.000
287	B	291	LEU	0	0.048	0.041	29.621	-0.159	-0.159	0.000	0.000	0.000	0.000
288	B	292	ALA	0	-0.001	0.017	31.891	0.001	0.001	0.000	0.000	0.000	0.000
289	B	293	THR	0	-0.109	-0.080	27.592	-0.146	-0.146	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.005	-0.005	27.426	-0.323	-0.323	0.000	0.000	0.000	0.000
291	B	295	TYR	0	0.012	-0.028	29.678	0.032	0.032	0.000	0.000	0.000	0.000
292	B	296	GLU	-1	-0.930	-0.981	32.626	-8.469	-8.469	0.000	0.000	0.000	0.000
293	B	297	ARG	1	0.750	0.904	23.769	12.341	12.341	0.000	0.000	0.000	0.000
294	B	298	ALA	0	0.012	-0.017	31.185	-0.101	-0.101	0.000	0.000	0.000	0.000
295	B	299	GLY	0	-0.038	-0.006	34.161	0.119	0.119	0.000	0.000	0.000	0.000
296	B	300	VAL	0	-0.024	-0.019	36.540	-0.119	-0.119	0.000	0.000	0.000	0.000
297	B	301	VAL	0	0.024	0.002	34.889	0.060	0.060	0.000	0.000	0.000	0.000
298	B	302	GLU	-1	-0.954	-0.962	38.259	-7.322	-7.322	0.000	0.000	0.000	0.000
299	B	303	GLY	0	-0.014	-0.006	39.116	-0.164	-0.164	0.000	0.000	0.000	0.000
300	B	304	LYS	1	0.897	0.949	33.875	8.909	8.909	0.000	0.000	0.000	0.000
301	B	305	LYS	1	0.886	0.949	38.344	7.577	7.577	0.000	0.000	0.000	0.000
302	B	306	GLY	0	0.013	0.031	36.209	0.122	0.122	0.000	0.000	0.000	0.000
303	B	307	SER	0	-0.091	-0.089	36.082	0.119	0.119	0.000	0.000	0.000	0.000
304	B	308	VAL	0	0.045	0.043	31.385	-0.155	-0.155	0.000	0.000	0.000	0.000
305	B	309	THR	0	0.025	0.016	34.625	0.253	0.253	0.000	0.000	0.000	0.000
306	B	310	GLN	0	-0.025	-0.016	32.025	-0.130	-0.130	0.000	0.000	0.000	0.000
307	B	311	ILE	0	0.000	-0.012	35.601	0.300	0.300	0.000	0.000	0.000	0.000
308	B	312	PRO	0	0.000	0.015	34.730	-0.164	-0.164	0.000	0.000	0.000	0.000
309	B	313	ILE	0	-0.028	-0.008	35.573	0.341	0.341	0.000	0.000	0.000	0.000
310	B	314	LEU	0	0.004	0.012	36.109	-0.262	-0.262	0.000	0.000	0.000	0.000
311	B	315	SER	0	-0.029	-0.003	38.193	0.270	0.270	0.000	0.000	0.000	0.000
312	B	316	MET	0	-0.016	-0.002	39.794	-0.137	-0.137	0.000	0.000	0.000	0.000
313	B	317	PRO	0	-0.026	-0.023	39.797	0.122	0.122	0.000	0.000	0.000	0.000
314	B	318	ASP	-1	-0.895	-0.940	42.311	-7.066	-7.066	0.000	0.000	0.000	0.000
315	B	319	ASP	-1	-0.943	-0.968	45.704	-6.591	-6.591	0.000	0.000	0.000	0.000
316	B	320	ASP	-1	-0.764	-0.807	45.565	-6.722	-6.722	0.000	0.000	0.000	0.000
317	B	321	ARG	1	0.967	0.969	45.069	6.507	6.507	0.000	0.000	0.000	0.000
318	B	322	THR	0	-0.092	-0.091	45.369	-0.060	-0.060	0.000	0.000	0.000	0.000
319	B	323	HIS	0	0.033	0.012	38.460	-0.061	-0.061	0.000	0.000	0.000	0.000
320	B	324	PRO	0	-0.019	-0.032	38.535	-0.020	-0.020	0.000	0.000	0.000	0.000
321	B	325	ILE	0	0.053	0.036	35.831	-0.050	-0.050	0.000	0.000	0.000	0.000
322	B	326	PRO	0	-0.004	-0.004	38.176	-0.096	-0.096	0.000	0.000	0.000	0.000
323	B	327	ASP	-1	-0.863	-0.925	40.906	-7.285	-7.285	0.000	0.000	0.000	0.000
324	B	328	LEU	0	-0.031	-0.021	36.861	0.053	0.053	0.000	0.000	0.000	0.000
325	B	329	THR	0	0.023	0.005	37.148	-0.117	-0.117	0.000	0.000	0.000	0.000
326	B	330	GLY	0	-0.019	-0.004	38.500	0.022	0.022	0.000	0.000	0.000	0.000
327	B	331	TYR	0	-0.086	-0.033	41.028	0.168	0.168	0.000	0.000	0.000	0.000
328	B	332	ILE	0	-0.051	0.005	35.236	-0.008	-0.008	0.000	0.000	0.000	0.000
329	B	333	THR	0	-0.076	-0.040	37.667	0.031	0.031	0.000	0.000	0.000	0.000
330	B	334	GLU	-1	-0.835	-0.943	39.959	-7.569	-7.569	0.000	0.000	0.000	0.000
331	B	335	GLY	0	-0.051	-0.033	43.065	0.173	0.173	0.000	0.000	0.000	0.000
332	B	336	GLN	0	-0.057	-0.045	43.691	0.007	0.007	0.000	0.000	0.000	0.000
333	B	337	ILE	0	0.045	0.039	44.022	0.191	0.191	0.000	0.000	0.000	0.000
334	B	338	GLN	0	-0.008	-0.005	45.023	-0.244	-0.244	0.000	0.000	0.000	0.000
335	B	339	LEU	0	-0.008	-0.005	44.487	0.112	0.112	0.000	0.000	0.000	0.000
336	B	340	SER	0	0.040	0.040	47.989	-0.007	-0.007	0.000	0.000	0.000	0.000
337	B	341	ARG	1	0.911	0.908	46.345	6.860	6.860	0.000	0.000	0.000	0.000
338	B	342	GLU	-1	-0.983	-1.006	51.871	-5.525	-5.525	0.000	0.000	0.000	0.000
339	B	343	LEU	0	-0.025	-0.016	53.303	0.109	0.109	0.000	0.000	0.000	0.000
340	B	344	HIS	0	0.076	0.037	49.349	0.048	0.048	0.000	0.000	0.000	0.000
341	B	345	ARG	1	0.937	0.998	53.090	5.773	5.773	0.000	0.000	0.000	0.000
342	B	346	LYS	1	0.868	0.941	56.165	5.476	5.476	0.000	0.000	0.000	0.000
343	B	347	GLY	0	-0.002	-0.009	55.752	0.076	0.076	0.000	0.000	0.000	0.000
344	B	348	ILE	0	-0.087	-0.026	53.771	-0.012	-0.012	0.000	0.000	0.000	0.000
345	B	349	TYR	0	-0.028	0.008	46.022	-0.139	-0.139	0.000	0.000	0.000	0.000
346	B	350	PRO	0	0.008	-0.007	47.600	0.094	0.094	0.000	0.000	0.000	0.000
347	B	351	PRO	0	0.015	0.011	48.324	0.083	0.083	0.000	0.000	0.000	0.000
348	B	352	ILE	0	0.008	0.008	47.195	-0.084	-0.084	0.000	0.000	0.000	0.000
349	B	353	ASP	-1	-0.871	-0.966	50.608	-5.957	-5.957	0.000	0.000	0.000	0.000
350	B	354	PRO	0	0.018	-0.003	52.484	-0.073	-0.073	0.000	0.000	0.000	0.000
351	B	355	LEU	0	-0.061	-0.017	53.698	-0.016	-0.016	0.000	0.000	0.000	0.000
352	B	356	PRO	0	-0.016	-0.004	51.192	0.006	0.006	0.000	0.000	0.000	0.000
353	B	357	SER	0	-0.055	-0.002	49.262	-0.201	-0.201	0.000	0.000	0.000	0.000
354	B	358	LEU	0	0.059	0.021	48.668	0.119	0.119	0.000	0.000	0.000	0.000
355	B	359	SER	0	-0.007	0.018	46.751	-0.182	-0.182	0.000	0.000	0.000	0.000
356	B	360	ARG	1	0.935	0.950	45.623	7.034	7.034	0.000	0.000	0.000	0.000
357	B	361	LEU	0	-0.038	-0.003	42.771	0.113	0.113	0.000	0.000	0.000	0.000
358	B	362	MET	0	0.047	0.051	47.142	0.047	0.047	0.000	0.000	0.000	0.000
359	B	363	ASN	0	-0.032	-0.027	49.593	0.088	0.088	0.000	0.000	0.000	0.000
360	B	364	ASN	0	-0.067	-0.051	47.438	0.227	0.227	0.000	0.000	0.000	0.000
361	B	365	GLY	0	0.036	0.017	48.494	-0.088	-0.088	0.000	0.000	0.000	0.000
362	B	366	VAL	0	-0.026	0.011	49.467	0.009	0.009	0.000	0.000	0.000	0.000
363	B	367	GLY	0	-0.026	-0.020	52.742	0.010	0.010	0.000	0.000	0.000	0.000
364	B	368	LYS	1	0.992	0.981	55.243	5.309	5.309	0.000	0.000	0.000	0.000
365	B	369	GLY	0	-0.005	0.002	54.777	-0.038	-0.038	0.000	0.000	0.000	0.000
366	B	370	LYS	1	0.925	0.996	50.416	6.166	6.166	0.000	0.000	0.000	0.000
367	B	371	THR	0	-0.017	-0.037	51.601	-0.066	-0.066	0.000	0.000	0.000	0.000
368	B	372	ARG	1	0.915	0.967	54.037	5.399	5.399	0.000	0.000	0.000	0.000
369	B	373	GLU	-1	-0.936	-0.994	57.715	-5.456	-5.456	0.000	0.000	0.000	0.000
370	B	374	ASP	-1	-0.768	-0.856	59.900	-5.262	-5.262	0.000	0.000	0.000	0.000
371	B	375	HIS	0	0.025	0.037	52.510	0.051	0.051	0.000	0.000	0.000	0.000
372	B	376	LYS	1	0.930	0.965	55.463	5.665	5.665	0.000	0.000	0.000	0.000
373	B	377	GLN	0	0.096	0.051	57.687	0.018	0.018	0.000	0.000	0.000	0.000
374	B	378	VAL	0	0.004	0.016	59.891	0.044	0.044	0.000	0.000	0.000	0.000
375	B	379	SER	0	0.011	0.010	55.161	0.029	0.029	0.000	0.000	0.000	0.000
376	B	380	ASP	-1	-0.869	-0.936	58.164	-5.522	-5.522	0.000	0.000	0.000	0.000
377	B	381	GLN	0	-0.011	0.004	59.829	0.052	0.052	0.000	0.000	0.000	0.000
378	B	382	LEU	0	0.033	0.002	58.915	0.042	0.042	0.000	0.000	0.000	0.000
379	B	383	TYR	0	0.005	0.024	56.409	0.028	0.028	0.000	0.000	0.000	0.000
380	B	384	SER	0	-0.005	0.008	59.668	0.075	0.075	0.000	0.000	0.000	0.000
381	B	385	ALA	0	-0.023	-0.016	62.945	0.058	0.058	0.000	0.000	0.000	0.000
382	B	386	TYR	0	-0.055	-0.043	58.195	0.010	0.010	0.000	0.000	0.000	0.000
383	B	387	ALA	0	0.002	-0.004	60.975	0.016	0.016	0.000	0.000	0.000	0.000
384	B	388	ASN	0	-0.030	-0.016	62.444	0.047	0.047	0.000	0.000	0.000	0.000
385	B	389	GLY	0	0.055	0.032	65.233	0.074	0.074	0.000	0.000	0.000	0.000
386	B	390	VAL	0	-0.062	-0.043	60.781	0.029	0.029	0.000	0.000	0.000	0.000
387	B	391	ASP	-1	-0.919	-0.977	64.145	-5.049	-5.049	0.000	0.000	0.000	0.000
388	B	392	ILE	0	0.010	0.009	66.243	0.063	0.063	0.000	0.000	0.000	0.000
389	B	393	ARG	1	0.841	0.926	62.253	5.139	5.139	0.000	0.000	0.000	0.000
390	B	394	LYS	1	0.893	0.949	61.222	5.233	5.233	0.000	0.000	0.000	0.000
391	B	395	LEU	0	-0.029	-0.005	67.396	0.032	0.032	0.000	0.000	0.000	0.000
392	B	396	VAL	0	-0.062	-0.004	70.896	0.069	0.069	0.000	0.000	0.000	0.000
393	B	397	ALA	0	0.004	0.005	67.979	-0.017	-0.017	0.000	0.000	0.000	0.000
394	B	398	ILE	0	-0.039	-0.025	66.486	0.021	0.021	0.000	0.000	0.000	0.000
395	B	399	ILE	0	-0.039	-0.016	70.637	0.028	0.028	0.000	0.000	0.000	0.000
396	B	400	GLY	0	0.014	-0.005	74.381	0.046	0.046	0.000	0.000	0.000	0.000
397	B	401	GLU	-1	-0.960	-0.962	73.688	-4.380	-4.380	0.000	0.000	0.000	0.000
398	B	402	ASP	-1	-0.878	-0.950	75.874	-4.112	-4.112	0.000	0.000	0.000	0.000
399	B	403	ALA	0	-0.061	-0.017	76.521	0.063	0.063	0.000	0.000	0.000	0.000
400	B	404	LEU	0	-0.052	-0.030	73.274	-0.041	-0.041	0.000	0.000	0.000	0.000
401	B	405	THR	0	-0.037	-0.015	77.446	0.056	0.056	0.000	0.000	0.000	0.000
402	B	406	GLU	-1	-0.908	-0.970	78.323	-4.164	-4.164	0.000	0.000	0.000	0.000
403	B	407	ASN	0	0.027	-0.009	74.295	-0.065	-0.065	0.000	0.000	0.000	0.000
404	B	408	ASP	-1	-0.826	-0.914	73.146	-4.427	-4.427	0.000	0.000	0.000	0.000
405	B	409	ARG	1	0.934	0.963	72.702	4.139	4.139	0.000	0.000	0.000	0.000
406	B	410	ARG	1	0.926	0.956	72.913	4.196	4.196	0.000	0.000	0.000	0.000
407	B	411	TYR	0	-0.051	-0.017	68.235	-0.107	-0.107	0.000	0.000	0.000	0.000
408	B	412	LEU	0	-0.004	0.009	68.059	-0.088	-0.088	0.000	0.000	0.000	0.000
409	B	413	GLN	0	0.013	0.001	67.882	-0.035	-0.035	0.000	0.000	0.000	0.000
410	B	414	PHE	0	-0.023	-0.003	63.752	-0.048	-0.048	0.000	0.000	0.000	0.000
411	B	415	ALA	0	-0.022	-0.017	63.635	-0.095	-0.095	0.000	0.000	0.000	0.000
412	B	416	ASP	-1	-0.863	-0.944	62.931	-4.934	-4.934	0.000	0.000	0.000	0.000
413	B	417	ALA	0	-0.008	-0.015	63.288	-0.083	-0.083	0.000	0.000	0.000	0.000
414	B	418	PHE	0	0.055	0.030	57.446	-0.082	-0.082	0.000	0.000	0.000	0.000
415	B	419	GLU	-1	-0.807	-0.892	58.694	-5.443	-5.443	0.000	0.000	0.000	0.000
416	B	420	ARG	1	0.896	0.950	58.623	5.241	5.241	0.000	0.000	0.000	0.000
417	B	421	PHE	0	0.004	0.003	59.908	-0.031	-0.031	0.000	0.000	0.000	0.000
418	B	422	PHE	0	0.014	0.023	55.368	-0.094	-0.094	0.000	0.000	0.000	0.000
419	B	423	ILE	0	0.011	0.006	53.879	-0.098	-0.098	0.000	0.000	0.000	0.000
420	B	424	ASN	0	-0.027	0.001	53.886	-0.201	-0.201	0.000	0.000	0.000	0.000
421	B	425	GLN	0	-0.011	-0.014	50.992	0.143	0.143	0.000	0.000	0.000	0.000
422	B	426	GLY	0	-0.009	-0.014	52.008	-0.013	-0.013	0.000	0.000	0.000	0.000
423	B	427	GLN	0	0.024	-0.015	46.172	-0.199	-0.199	0.000	0.000	0.000	0.000
424	B	428	GLN	0	-0.020	-0.003	50.036	-0.015	-0.015	0.000	0.000	0.000	0.000
425	B	429	ASN	0	0.016	0.011	47.319	-0.045	-0.045	0.000	0.000	0.000	0.000
426	B	430	ARG	1	0.831	0.902	50.271	5.914	5.914	0.000	0.000	0.000	0.000
427	B	431	SER	0	0.054	0.030	51.613	-0.070	-0.070	0.000	0.000	0.000	0.000
428	B	432	ILE	0	0.059	0.012	52.016	0.104	0.104	0.000	0.000	0.000	0.000
429	B	433	GLU	-1	-0.858	-0.944	53.642	-5.769	-5.769	0.000	0.000	0.000	0.000
430	B	434	GLU	-1	-0.882	-0.944	55.347	-5.677	-5.677	0.000	0.000	0.000	0.000
431	B	435	SER	0	-0.065	-0.047	54.156	0.041	0.041	0.000	0.000	0.000	0.000
432	B	436	LEU	0	-0.012	-0.020	56.545	0.076	0.076	0.000	0.000	0.000	0.000
433	B	437	GLN	0	-0.053	-0.015	59.065	0.051	0.051	0.000	0.000	0.000	0.000
434	B	438	ILE	0	0.008	0.004	57.987	0.099	0.099	0.000	0.000	0.000	0.000
435	B	439	ALA	0	0.016	0.013	59.366	0.067	0.067	0.000	0.000	0.000	0.000
436	B	440	TRP	0	-0.045	-0.036	61.296	0.123	0.123	0.000	0.000	0.000	0.000
437	B	441	ALA	0	-0.019	-0.004	64.509	0.098	0.098	0.000	0.000	0.000	0.000
438	B	442	LEU	0	-0.027	0.000	61.254	0.044	0.044	0.000	0.000	0.000	0.000
439	B	443	LEU	0	-0.008	-0.014	63.703	0.070	0.070	0.000	0.000	0.000	0.000
440	B	444	SER	0	-0.032	-0.030	66.626	0.074	0.074	0.000	0.000	0.000	0.000
441	B	445	MET	0	-0.029	0.003	68.307	0.054	0.054	0.000	0.000	0.000	0.000
442	B	446	LEU	0	-0.023	-0.006	67.557	0.075	0.075	0.000	0.000	0.000	0.000
443	B	447	PRO	0	0.017	0.016	71.770	0.014	0.014	0.000	0.000	0.000	0.000
444	B	448	GLN	0	0.065	0.020	72.922	-0.049	-0.049	0.000	0.000	0.000	0.000
445	B	449	GLY	0	-0.053	-0.021	72.656	-0.044	-0.044	0.000	0.000	0.000	0.000
446	B	450	GLU	-1	-0.840	-0.925	71.624	-4.423	-4.423	0.000	0.000	0.000	0.000
447	B	451	LEU	0	0.009	0.009	67.618	-0.076	-0.076	0.000	0.000	0.000	0.000
448	B	452	LYS	1	0.883	0.937	68.918	4.479	4.479	0.000	0.000	0.000	0.000
449	B	453	ARG	1	0.860	0.914	63.390	5.037	5.037	0.000	0.000	0.000	0.000
450	B	454	ILE	0	0.016	0.001	64.383	-0.087	-0.087	0.000	0.000	0.000	0.000
451	B	455	SER	0	-0.029	-0.009	66.252	0.055	0.055	0.000	0.000	0.000	0.000
452	B	456	LYS	1	0.979	0.960	68.216	4.286	4.286	0.000	0.000	0.000	0.000
453	B	457	ASP	-1	-0.861	-0.924	68.969	-4.668	-4.668	0.000	0.000	0.000	0.000
454	B	458	HIS	0	-0.018	-0.014	63.570	-0.011	-0.011	0.000	0.000	0.000	0.000
455	B	459	ILE	0	0.005	-0.005	67.665	-0.013	-0.013	0.000	0.000	0.000	0.000
456	B	460	GLY	0	0.002	0.000	69.582	-0.003	-0.003	0.000	0.000	0.000	0.000
457	B	461	LYS	1	0.874	0.957	65.186	4.933	4.933	0.000	0.000	0.000	0.000
458	B	462	TYR	0	-0.033	-0.025	63.317	-0.007	-0.007	0.000	0.000	0.000	0.000
459	B	463	TYR	0	-0.029	-0.006	67.482	0.003	0.003	0.000	0.000	0.000	0.000
460	B	464	GLY	0	-0.030	-0.003	69.943	0.065	0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:LYS)