FMO DATABASE

FMODB ID: Z6GQN

Calculation Name: 5LM7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LM7

Chain ID: A

ChEMBL ID:

UniProt ID: P03045

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

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	428
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5967982.010027
FMO2-HF: Nuclear repulsion	5801355.014503
FMO2-HF: Total energy	-166626.995523
FMO2-MP2: Total energy	-167115.477309

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.
-6.886	-5.529	12.426	-7.93	-5.851	-0.052

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 : 0.030 / q_NPA : 0.025

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	1	MET	0	0.046	0.020	3.798	-0.884	1.427	-0.018	-1.318	-0.974	0.008
4	A	2	ASN	0	-0.066	-0.027	6.868	0.279	0.279	0.000	0.000	0.000	0.000
5	A	3	LYS	1	1.043	1.004	10.408	1.319	1.319	0.000	0.000	0.000	0.000
6	A	4	GLU	-1	-0.883	-0.930	12.002	-0.538	-0.538	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.019	-0.019	12.306	0.096	0.096	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.039	0.024	9.941	0.089	0.089	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.050	0.017	12.858	0.108	0.108	0.000	0.000	0.000	0.000
10	A	8	VAL	0	-0.063	-0.034	16.171	0.089	0.089	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.024	-0.013	13.692	0.067	0.067	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.977	-0.982	15.984	-0.470	-0.470	0.000	0.000	0.000	0.000
13	A	11	ALA	0	-0.041	-0.006	17.729	0.045	0.045	0.000	0.000	0.000	0.000
14	A	12	VAL	0	-0.106	-0.057	20.037	0.035	0.035	0.000	0.000	0.000	0.000
15	A	13	SER	0	0.030	0.022	19.595	0.019	0.019	0.000	0.000	0.000	0.000
16	A	14	ASN	0	-0.044	-0.042	20.881	0.013	0.013	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.775	-0.877	23.305	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.813	0.885	25.811	0.117	0.117	0.000	0.000	0.000	0.000
19	A	17	ALA	0	0.010	0.007	27.297	0.009	0.009	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.011	0.022	25.708	0.006	0.006	0.000	0.000	0.000	0.000
21	A	19	PRO	0	0.031	0.011	23.012	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.909	0.949	18.779	0.087	0.087	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.857	-0.933	16.767	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.857	0.918	17.701	0.009	0.009	0.000	0.000	0.000	0.000
25	A	23	ILE	0	-0.018	-0.006	16.383	0.001	0.001	0.000	0.000	0.000	0.000
26	A	24	PHE	0	0.025	0.006	11.489	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.743	-0.852	14.396	0.030	0.030	0.000	0.000	0.000	0.000
28	A	26	ALA	0	-0.042	-0.014	16.766	0.020	0.020	0.000	0.000	0.000	0.000
29	A	27	LEU	0	-0.036	-0.034	11.665	0.004	0.004	0.000	0.000	0.000	0.000
30	A	28	GLU	-1	-0.785	-0.884	11.690	0.129	0.129	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.038	0.024	12.726	0.062	0.062	0.000	0.000	0.000	0.000
32	A	30	ALA	0	-0.083	-0.020	15.158	0.011	0.011	0.000	0.000	0.000	0.000
33	A	31	LEU	0	0.007	-0.004	8.741	0.002	0.002	0.000	0.000	0.000	0.000
34	A	32	ALA	0	0.039	0.035	12.476	0.021	0.021	0.000	0.000	0.000	0.000
35	A	33	THR	0	-0.036	-0.027	13.215	0.025	0.025	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.068	-0.043	13.799	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	35	THR	0	0.003	-0.018	10.323	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	36	LYS	1	0.892	0.947	13.662	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.904	0.956	16.845	0.076	0.076	0.000	0.000	0.000	0.000
40	A	38	LYS	1	0.847	0.949	13.253	-0.156	-0.156	0.000	0.000	0.000	0.000
41	A	39	TYR	0	-0.091	-0.081	12.956	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.900	-0.934	18.490	0.078	0.078	0.000	0.000	0.000	0.000
43	A	41	GLN	0	-0.051	-0.029	21.751	0.009	0.009	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.805	-0.878	21.409	0.111	0.111	0.000	0.000	0.000	0.000
45	A	43	ILE	0	-0.001	0.000	16.554	0.013	0.013	0.000	0.000	0.000	0.000
46	A	44	ASP	-1	-0.835	-0.928	19.378	0.150	0.150	0.000	0.000	0.000	0.000
47	A	45	VAL	0	-0.041	-0.019	13.055	0.037	0.037	0.000	0.000	0.000	0.000
48	A	46	ARG	1	0.881	0.926	13.761	-0.253	-0.253	0.000	0.000	0.000	0.000
49	A	47	VAL	0	-0.039	-0.019	7.776	0.070	0.070	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.045	-0.011	8.673	-0.192	-0.192	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.014	-0.001	7.346	0.166	0.166	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.795	-0.886	7.923	0.076	0.076	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.963	0.966	9.549	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	52	LYS	1	0.848	0.930	10.963	0.016	0.016	0.000	0.000	0.000	0.000
55	A	53	SER	0	-0.039	-0.034	5.213	0.172	0.172	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.002	-0.009	7.215	-0.261	-0.261	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.858	-0.903	1.929	-14.231	-17.362	12.321	-5.711	-3.479	-0.054
58	A	56	PHE	0	-0.041	-0.037	3.118	0.794	1.215	0.022	-0.147	-0.295	0.000
59	A	57	ASP	-1	-0.905	-0.931	3.101	4.857	6.357	0.095	-0.674	-0.921	-0.006
60	A	58	THR	0	-0.033	-0.041	5.694	-0.842	-0.842	0.000	0.000	0.000	0.000
61	A	59	PHE	0	0.073	0.029	8.501	0.117	0.117	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.865	0.941	11.797	-0.443	-0.443	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.863	0.914	14.939	-0.426	-0.426	0.000	0.000	0.000	0.000
64	A	62	TRP	0	-0.036	-0.012	17.940	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	63	LEU	0	0.003	-0.008	21.768	0.010	0.010	0.000	0.000	0.000	0.000
66	A	64	VAL	0	0.006	0.014	24.623	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	65	VAL	0	-0.033	-0.019	27.091	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.930	-0.960	30.490	0.119	0.119	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.981	-0.993	32.892	0.081	0.081	0.000	0.000	0.000	0.000
70	A	68	VAL	0	0.012	0.002	32.443	0.006	0.006	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.056	-0.009	31.646	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	70	GLN	0	-0.043	-0.044	27.301	0.006	0.006	0.000	0.000	0.000	0.000
73	A	71	PRO	0	0.111	0.061	27.866	0.010	0.010	0.000	0.000	0.000	0.000
74	A	72	THR	0	-0.130	-0.060	23.337	0.023	0.023	0.000	0.000	0.000	0.000
75	A	73	LYS	1	0.813	0.879	22.760	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.816	-0.899	24.324	0.138	0.138	0.000	0.000	0.000	0.000
77	A	75	ILE	0	-0.013	-0.021	23.286	0.014	0.014	0.000	0.000	0.000	0.000
78	A	76	THR	0	0.034	0.023	27.456	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	77	LEU	0	0.053	0.016	28.661	0.015	0.015	0.000	0.000	0.000	0.000
80	A	78	GLU	-1	-0.931	-0.975	30.069	0.196	0.196	0.000	0.000	0.000	0.000
81	A	79	ALA	0	-0.024	-0.015	25.224	0.010	0.010	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.031	0.020	25.479	0.024	0.024	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.792	0.899	26.850	-0.201	-0.201	0.000	0.000	0.000	0.000
84	A	82	TYR	0	-0.077	-0.039	23.431	0.003	0.003	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.905	-0.953	22.500	0.379	0.379	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.913	-0.942	24.806	0.209	0.209	0.000	0.000	0.000	0.000
87	A	85	GLU	-1	-0.971	-0.986	28.412	0.155	0.155	0.000	0.000	0.000	0.000
88	A	86	SER	0	-0.025	-0.015	26.116	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	87	LEU	0	-0.035	-0.009	23.192	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	88	ASN	0	-0.027	-0.015	27.206	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	89	LEU	0	0.038	0.008	28.510	0.009	0.009	0.000	0.000	0.000	0.000
92	A	90	GLY	0	-0.024	-0.011	29.392	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.946	-0.961	24.101	0.230	0.230	0.000	0.000	0.000	0.000
94	A	92	TYR	0	-0.054	-0.032	18.565	0.016	0.016	0.000	0.000	0.000	0.000
95	A	93	VAL	0	-0.015	-0.012	19.413	0.022	0.022	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.847	-0.906	15.766	0.589	0.589	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.818	-0.896	16.652	0.483	0.483	0.000	0.000	0.000	0.000
98	A	96	GLN	0	-0.145	-0.074	15.110	0.064	0.064	0.000	0.000	0.000	0.000
99	A	97	ILE	0	-0.021	-0.012	8.315	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.828	-0.886	10.501	0.373	0.373	0.000	0.000	0.000	0.000
101	A	99	SER	0	-0.045	-0.029	8.772	0.287	0.287	0.000	0.000	0.000	0.000
102	A	100	VAL	0	-0.004	0.010	3.872	-0.462	-0.342	0.003	-0.038	-0.085	0.000
103	A	101	THR	0	-0.023	-0.015	7.216	-0.208	-0.208	0.000	0.000	0.000	0.000
104	A	102	PHE	0	0.000	-0.002	3.718	-0.544	-0.408	0.003	-0.042	-0.097	0.000
105	A	103	ASP	-1	-0.778	-0.879	9.175	-0.204	-0.204	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.924	0.970	12.451	0.269	0.269	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.037	-0.033	15.300	0.008	0.008	0.000	0.000	0.000	0.000
108	A	106	THR	0	0.022	-0.025	13.413	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	107	THR	0	0.032	0.031	14.109	0.016	0.016	0.000	0.000	0.000	0.000
110	A	108	GLN	0	0.019	0.016	15.219	0.016	0.016	0.000	0.000	0.000	0.000
111	A	109	THR	0	0.011	0.007	17.212	0.024	0.024	0.000	0.000	0.000	0.000
112	A	110	ALA	0	0.042	0.018	14.193	0.031	0.031	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.961	0.970	16.157	0.344	0.344	0.000	0.000	0.000	0.000
114	A	112	GLN	0	-0.095	-0.054	18.334	0.043	0.043	0.000	0.000	0.000	0.000
115	A	113	VAL	0	0.051	0.029	17.956	0.020	0.020	0.000	0.000	0.000	0.000
116	A	114	ILE	0	0.033	0.035	15.529	0.024	0.024	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.001	-0.008	19.742	0.026	0.026	0.000	0.000	0.000	0.000
118	A	116	GLN	0	-0.063	-0.026	22.707	0.021	0.021	0.000	0.000	0.000	0.000
119	A	117	LYS	1	0.884	0.912	20.791	0.102	0.102	0.000	0.000	0.000	0.000
120	A	118	VAL	0	0.022	0.024	23.194	0.013	0.013	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.920	0.969	25.522	0.144	0.144	0.000	0.000	0.000	0.000
122	A	120	GLU	-1	-0.870	-0.926	25.378	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.008	0.002	25.937	0.009	0.009	0.000	0.000	0.000	0.000
124	A	122	GLU	-1	-0.806	-0.853	28.017	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	123	ARG	1	0.923	0.943	31.232	0.049	0.049	0.000	0.000	0.000	0.000
126	A	124	ALA	0	-0.030	-0.020	30.014	0.006	0.006	0.000	0.000	0.000	0.000
127	A	125	MET	0	0.017	0.012	31.036	0.003	0.003	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.028	-0.014	32.787	0.004	0.004	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.071	-0.044	35.069	0.005	0.005	0.000	0.000	0.000	0.000
130	A	128	ASP	-1	-0.875	-0.920	33.647	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	129	GLN	0	0.035	0.009	36.971	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	130	PHE	0	-0.041	-0.027	39.803	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.834	0.879	38.111	0.015	0.015	0.000	0.000	0.000	0.000
134	A	132	GLU	-1	-0.994	-0.977	40.851	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	133	HIS	0	-0.086	-0.047	42.659	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	134	GLU	-1	-0.881	-0.922	43.134	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	135	GLY	0	0.007	0.006	45.872	0.002	0.002	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.847	-0.914	48.910	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	137	ILE	0	-0.052	-0.039	50.795	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	138	ILE	0	0.046	0.024	47.824	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	139	THR	0	-0.059	-0.047	52.034	0.000	0.000	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.025	0.017	51.917	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	141	VAL	0	-0.081	-0.036	52.314	0.002	0.002	0.000	0.000	0.000	0.000
144	A	142	VAL	0	0.009	0.035	52.603	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.796	0.874	45.707	0.055	0.055	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.844	0.918	49.204	0.049	0.049	0.000	0.000	0.000	0.000
147	A	145	VAL	0	0.045	0.008	52.446	0.002	0.002	0.000	0.000	0.000	0.000
148	A	146	ASN	0	-0.032	-0.004	49.206	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.957	0.974	53.238	0.034	0.034	0.000	0.000	0.000	0.000
150	A	148	ASP	-1	-0.853	-0.922	54.118	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	149	ASN	0	0.005	-0.002	50.223	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	150	ILE	0	-0.005	0.008	52.773	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	SER	0	0.038	0.023	48.100	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.027	-0.031	49.198	0.000	0.000	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.864	-0.919	47.549	-0.052	-0.052	0.000	0.000	0.000	0.000
156	A	154	LEU	0	0.011	-0.001	45.971	0.004	0.004	0.000	0.000	0.000	0.000
157	A	155	GLY	0	0.036	0.018	46.784	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	156	ASN	0	-0.007	-0.019	42.546	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	ASN	0	-0.034	-0.019	40.062	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	ALA	0	0.044	0.048	42.026	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	159	GLU	-1	-0.852	-0.926	43.418	-0.058	-0.058	0.000	0.000	0.000	0.000
162	A	160	ALA	0	0.027	0.012	44.567	0.001	0.001	0.000	0.000	0.000	0.000
163	A	161	VAL	0	-0.014	-0.012	46.118	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	162	ILE	0	-0.003	0.016	48.730	0.002	0.002	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.037	0.021	50.606	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	164	ARG	1	0.872	0.889	52.567	0.027	0.027	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.889	-0.954	54.788	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	166	ASP	-1	-0.720	-0.791	51.738	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	167	MET	0	-0.063	-0.003	55.280	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	LEU	0	0.046	0.020	58.021	0.001	0.001	0.000	0.000	0.000	0.000
171	A	169	PRO	0	0.024	0.006	61.775	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	170	ARG	1	0.890	0.946	63.602	0.016	0.016	0.000	0.000	0.000	0.000
173	A	171	GLU	-1	-0.909	-0.945	62.802	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	172	ASN	0	-0.033	-0.001	61.457	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	173	PHE	0	0.070	0.030	58.480	0.000	0.000	0.000	0.000	0.000	0.000
176	A	174	ARG	1	0.824	0.884	59.737	0.029	0.029	0.000	0.000	0.000	0.000
177	A	175	PRO	0	-0.003	-0.021	56.258	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	GLY	0	-0.013	0.002	56.700	0.001	0.001	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.815	-0.873	58.294	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	178	ARG	1	0.937	0.954	54.815	0.028	0.028	0.000	0.000	0.000	0.000
181	A	179	VAL	0	0.007	0.007	55.318	0.001	0.001	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.863	0.918	55.227	0.017	0.017	0.000	0.000	0.000	0.000
183	A	181	GLY	0	0.039	-0.013	53.825	0.001	0.001	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.049	0.069	51.061	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	183	LEU	0	-0.052	-0.020	45.074	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	TYR	0	-0.013	-0.048	47.941	0.002	0.002	0.000	0.000	0.000	0.000
187	A	185	SER	0	-0.025	-0.009	44.442	0.001	0.001	0.000	0.000	0.000	0.000
188	A	186	VAL	0	0.071	0.036	39.650	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	187	ARG	1	0.948	0.992	39.728	0.028	0.028	0.000	0.000	0.000	0.000
190	A	188	PRO	0	-0.024	-0.034	35.670	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	189	GLU	-1	-0.874	-0.907	37.638	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	190	ALA	0	-0.034	-0.034	35.037	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.691	0.798	31.265	0.118	0.118	0.000	0.000	0.000	0.000
194	A	192	GLY	0	0.055	0.032	33.777	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.009	0.003	34.699	0.002	0.002	0.000	0.000	0.000	0.000
196	A	194	GLN	0	0.026	0.009	37.939	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	195	LEU	0	0.010	0.017	41.073	0.003	0.003	0.000	0.000	0.000	0.000
198	A	196	PHE	0	-0.057	-0.024	43.686	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	197	VAL	0	0.016	0.003	46.787	0.002	0.002	0.000	0.000	0.000	0.000
200	A	198	THR	0	-0.041	-0.054	50.155	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	ARG	1	0.810	0.885	53.446	0.021	0.021	0.000	0.000	0.000	0.000
202	A	200	SER	0	-0.048	-0.014	56.770	0.002	0.002	0.000	0.000	0.000	0.000
203	A	201	LYS	1	0.876	0.931	52.976	0.020	0.020	0.000	0.000	0.000	0.000
204	A	202	PRO	0	0.043	0.007	56.368	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	GLU	-1	-0.806	-0.909	52.358	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	204	MET	0	-0.041	-0.003	55.651	0.000	0.000	0.000	0.000	0.000	0.000
207	A	205	LEU	0	-0.016	-0.007	57.067	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	ILE	0	0.011	-0.003	57.236	0.001	0.001	0.000	0.000	0.000	0.000
209	A	207	GLU	-1	-0.782	-0.868	53.980	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.067	-0.040	57.366	0.000	0.000	0.000	0.000	0.000	0.000
211	A	209	PHE	0	-0.001	-0.017	60.261	0.000	0.000	0.000	0.000	0.000	0.000
212	A	210	ARG	1	0.838	0.918	55.050	0.006	0.006	0.000	0.000	0.000	0.000
213	A	211	ILE	0	-0.074	-0.035	58.466	0.000	0.000	0.000	0.000	0.000	0.000
214	A	212	GLU	-1	-0.947	-0.970	60.476	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	213	VAL	0	-0.063	-0.037	63.642	0.001	0.001	0.000	0.000	0.000	0.000
216	A	214	PRO	0	0.027	0.015	62.614	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.780	-0.895	62.875	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	216	ILE	0	-0.001	-0.011	59.570	0.001	0.001	0.000	0.000	0.000	0.000
219	A	217	GLY	0	-0.025	-0.007	58.821	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	GLU	-1	-1.033	-1.009	58.894	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	219	GLU	-1	-0.994	-0.990	56.870	0.006	0.006	0.000	0.000	0.000	0.000
222	A	220	VAL	0	-0.030	-0.004	60.432	0.001	0.001	0.000	0.000	0.000	0.000
223	A	221	ILE	0	-0.092	-0.053	63.713	0.001	0.001	0.000	0.000	0.000	0.000
224	A	222	GLU	-1	-0.779	-0.869	59.358	0.005	0.005	0.000	0.000	0.000	0.000
225	A	223	ILE	0	-0.033	-0.034	58.755	0.000	0.000	0.000	0.000	0.000	0.000
226	A	224	LYS	1	0.811	0.902	59.681	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	225	ALA	0	0.046	0.028	60.131	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	ALA	0	-0.011	-0.023	60.232	0.000	0.000	0.000	0.000	0.000	0.000
229	A	227	ALA	0	0.009	0.024	60.706	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	ARG	1	0.761	0.852	59.887	0.013	0.013	0.000	0.000	0.000	0.000
231	A	229	ASP	-1	-0.863	-0.929	62.960	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	230	PRO	0	0.026	0.004	61.235	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	GLY	0	-0.008	0.003	63.839	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	SER	0	-0.107	-0.058	66.872	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	ARG	1	0.862	0.933	68.696	0.009	0.009	0.000	0.000	0.000	0.000
236	A	234	ALA	0	0.049	0.035	65.664	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	LYS	1	0.791	0.882	66.402	0.005	0.005	0.000	0.000	0.000	0.000
238	A	236	ILE	0	-0.009	-0.001	63.294	0.000	0.000	0.000	0.000	0.000	0.000
239	A	237	ALA	0	0.028	0.033	65.007	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.002	-0.018	64.769	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	LYS	1	0.897	0.939	66.023	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	240	THR	0	0.003	0.009	65.886	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	ASN	0	0.049	0.017	64.784	0.000	0.000	0.000	0.000	0.000	0.000
244	A	242	ASP	-1	-0.883	-0.928	66.918	0.006	0.006	0.000	0.000	0.000	0.000
245	A	243	LYS	1	0.822	0.901	69.507	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.943	0.992	70.811	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	245	ILE	0	0.012	-0.016	70.109	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	ASP	-1	-0.830	-0.919	72.180	0.000	0.000	0.000	0.000	0.000	0.000
249	A	247	PRO	0	0.015	0.017	68.333	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	248	VAL	0	0.060	0.026	69.875	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	249	GLY	0	0.021	0.014	71.665	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	250	ALA	0	-0.031	-0.008	69.236	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	251	CYS	0	-0.016	-0.008	67.320	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	252	VAL	0	0.013	0.015	69.147	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	253	GLY	0	0.042	0.018	72.396	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	254	MET	0	-0.022	-0.019	73.369	0.000	0.000	0.000	0.000	0.000	0.000
257	A	255	ARG	1	0.928	0.951	76.749	0.006	0.006	0.000	0.000	0.000	0.000
258	A	256	GLY	0	0.063	0.023	74.573	0.000	0.000	0.000	0.000	0.000	0.000
259	A	257	ALA	0	-0.058	-0.019	73.403	0.000	0.000	0.000	0.000	0.000	0.000
260	A	258	ARG	1	0.831	0.916	67.940	0.005	0.005	0.000	0.000	0.000	0.000
261	A	259	VAL	0	0.065	0.046	68.856	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	260	GLN	0	-0.036	-0.035	69.228	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	261	ALA	0	0.043	0.050	68.477	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	VAL	0	0.091	0.040	64.549	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	263	SER	0	-0.043	-0.030	65.878	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	264	THR	0	-0.087	-0.057	68.208	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	265	GLU	-1	-0.814	-0.864	61.631	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	266	LEU	0	-0.061	-0.038	61.762	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	267	GLY	0	-0.026	0.000	64.817	0.000	0.000	0.000	0.000	0.000	0.000
270	A	268	GLY	0	-0.056	-0.037	67.262	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	GLU	-1	-0.781	-0.858	64.910	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	270	ARG	1	0.828	0.919	69.038	0.012	0.012	0.000	0.000	0.000	0.000
273	A	271	ILE	0	0.024	0.005	66.883	0.000	0.000	0.000	0.000	0.000	0.000
274	A	272	ASP	-1	-0.869	-0.911	69.996	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	273	ILE	0	-0.025	-0.021	68.639	0.000	0.000	0.000	0.000	0.000	0.000
276	A	274	VAL	0	-0.019	-0.004	69.301	0.000	0.000	0.000	0.000	0.000	0.000
277	A	275	LEU	0	0.012	-0.001	69.398	0.000	0.000	0.000	0.000	0.000	0.000
278	A	276	TRP	0	-0.033	-0.025	63.630	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	277	ASP	-1	-0.922	-0.986	68.101	0.005	0.005	0.000	0.000	0.000	0.000
280	A	278	ASP	-1	-0.849	-0.916	65.861	0.006	0.006	0.000	0.000	0.000	0.000
281	A	279	ASN	0	0.010	0.019	67.785	0.000	0.000	0.000	0.000	0.000	0.000
282	A	280	PRO	0	0.065	0.029	67.618	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	281	ALA	0	0.080	0.044	69.329	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	282	GLN	0	-0.024	-0.026	72.824	0.000	0.000	0.000	0.000	0.000	0.000
285	A	283	PHE	0	0.043	0.013	65.867	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	284	VAL	0	0.011	-0.003	69.445	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	285	ILE	0	-0.015	-0.004	71.522	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	286	ASN	0	-0.066	-0.032	72.302	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	ALA	0	-0.009	-0.006	69.347	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	288	MET	0	-0.048	-0.020	71.265	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	289	ALA	0	0.028	0.041	74.002	0.000	0.000	0.000	0.000	0.000	0.000
292	A	290	PRO	0	-0.049	-0.043	74.359	0.000	0.000	0.000	0.000	0.000	0.000
293	A	291	ALA	0	-0.036	0.004	77.789	0.000	0.000	0.000	0.000	0.000	0.000
294	A	292	ASP	-1	-0.890	-0.938	77.943	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	293	VAL	0	-0.012	-0.014	78.807	0.000	0.000	0.000	0.000	0.000	0.000
296	A	294	ALA	0	0.006	-0.008	81.109	0.000	0.000	0.000	0.000	0.000	0.000
297	A	295	SER	0	-0.042	-0.014	81.926	0.001	0.001	0.000	0.000	0.000	0.000
298	A	296	ILE	0	-0.009	-0.016	75.361	0.000	0.000	0.000	0.000	0.000	0.000
299	A	297	VAL	0	0.026	0.019	76.568	0.000	0.000	0.000	0.000	0.000	0.000
300	A	298	VAL	0	-0.015	-0.021	71.097	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	299	ASP	-1	-0.724	-0.868	70.088	0.006	0.006	0.000	0.000	0.000	0.000
302	A	300	GLU	-1	-0.896	-0.961	67.414	0.006	0.006	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.846	-0.885	66.402	0.009	0.009	0.000	0.000	0.000	0.000
304	A	302	LYS	1	0.780	0.868	65.136	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	303	HIS	1	0.778	0.894	65.736	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	304	THR	0	-0.012	0.002	67.274	0.000	0.000	0.000	0.000	0.000	0.000
307	A	305	MET	0	-0.050	0.006	69.285	0.000	0.000	0.000	0.000	0.000	0.000
308	A	306	ASP	-1	-0.832	-0.902	72.304	0.001	0.001	0.000	0.000	0.000	0.000
309	A	307	ILE	0	-0.046	-0.038	74.419	0.000	0.000	0.000	0.000	0.000	0.000
310	A	308	ALA	0	-0.014	0.000	77.661	0.000	0.000	0.000	0.000	0.000	0.000
311	A	309	VAL	0	-0.020	-0.013	81.064	0.000	0.000	0.000	0.000	0.000	0.000
312	A	310	GLU	-1	-0.881	-0.942	83.495	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	311	ALA	0	0.071	0.022	85.076	0.000	0.000	0.000	0.000	0.000	0.000
314	A	312	GLY	0	-0.039	-0.021	85.395	0.000	0.000	0.000	0.000	0.000	0.000
315	A	313	ASN	0	0.022	-0.003	82.732	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	314	LEU	0	0.009	0.033	80.500	0.000	0.000	0.000	0.000	0.000	0.000
317	A	315	ALA	0	-0.030	-0.033	80.550	0.000	0.000	0.000	0.000	0.000	0.000
318	A	316	GLN	0	-0.042	-0.031	79.950	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	317	ALA	0	0.041	0.034	77.816	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	ILE	0	-0.002	0.020	75.854	0.000	0.000	0.000	0.000	0.000	0.000
321	A	319	GLY	0	0.061	0.033	74.956	0.000	0.000	0.000	0.000	0.000	0.000
322	A	320	ARG	1	0.929	0.942	74.664	0.009	0.009	0.000	0.000	0.000	0.000
323	A	321	ASN	0	-0.024	-0.023	71.316	0.000	0.000	0.000	0.000	0.000	0.000
324	A	322	GLY	0	0.082	0.043	72.075	0.000	0.000	0.000	0.000	0.000	0.000
325	A	323	GLN	0	-0.099	-0.073	69.011	0.000	0.000	0.000	0.000	0.000	0.000
326	A	324	ASN	0	0.019	0.031	69.696	0.000	0.000	0.000	0.000	0.000	0.000
327	A	325	VAL	0	0.134	0.071	70.818	0.000	0.000	0.000	0.000	0.000	0.000
328	A	326	ARG	1	0.909	0.966	65.302	0.008	0.008	0.000	0.000	0.000	0.000
329	A	327	LEU	0	-0.050	-0.028	65.451	0.000	0.000	0.000	0.000	0.000	0.000
330	A	328	ALA	0	0.065	0.047	66.431	0.000	0.000	0.000	0.000	0.000	0.000
331	A	329	SER	0	-0.028	-0.027	66.099	0.000	0.000	0.000	0.000	0.000	0.000
332	A	330	GLN	0	-0.035	-0.037	59.776	0.000	0.000	0.000	0.000	0.000	0.000
333	A	331	LEU	0	-0.075	-0.044	62.360	0.000	0.000	0.000	0.000	0.000	0.000
334	A	332	SER	0	-0.101	-0.045	63.406	0.001	0.001	0.000	0.000	0.000	0.000
335	A	333	GLY	0	-0.014	-0.001	61.514	0.001	0.001	0.000	0.000	0.000	0.000
336	A	334	TRP	0	-0.001	-0.005	62.097	0.001	0.001	0.000	0.000	0.000	0.000
337	A	335	GLU	-1	-0.933	-0.931	64.695	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	336	LEU	0	-0.011	-0.021	66.858	0.000	0.000	0.000	0.000	0.000	0.000
339	A	337	ASN	0	0.000	-0.022	70.468	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	338	VAL	0	-0.041	-0.013	73.752	0.000	0.000	0.000	0.000	0.000	0.000
341	A	339	MET	0	-0.015	0.014	77.031	0.000	0.000	0.000	0.000	0.000	0.000
342	A	340	THR	0	-0.033	-0.053	80.579	0.000	0.000	0.000	0.000	0.000	0.000
343	A	341	VAL	0	0.054	0.001	84.253	0.000	0.000	0.000	0.000	0.000	0.000
344	A	342	ASP	-1	-0.950	-0.965	85.811	0.000	0.000	0.000	0.000	0.000	0.000
345	A	343	ASP	-1	-0.880	-0.908	84.509	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	344	LEU	0	-0.021	-0.020	80.799	0.000	0.000	0.000	0.000	0.000	0.000
347	A	345	GLN	0	0.025	0.008	84.088	0.000	0.000	0.000	0.000	0.000	0.000
348	A	346	ALA	0	0.018	0.002	86.395	0.000	0.000	0.000	0.000	0.000	0.000
349	A	347	LYS	1	0.872	0.958	79.713	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	348	HIS	1	0.931	0.936	79.166	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	349	GLN	0	0.002	0.000	83.427	0.000	0.000	0.000	0.000	0.000	0.000
352	A	350	ALA	0	-0.050	-0.024	83.942	0.000	0.000	0.000	0.000	0.000	0.000
353	A	351	GLU	-1	-0.858	-0.914	79.016	0.003	0.003	0.000	0.000	0.000	0.000
354	A	352	ALA	0	0.064	0.035	81.554	0.000	0.000	0.000	0.000	0.000	0.000
355	A	353	HIS	0	-0.018	0.002	83.657	0.000	0.000	0.000	0.000	0.000	0.000
356	A	354	ALA	0	0.018	-0.004	82.043	0.000	0.000	0.000	0.000	0.000	0.000
357	A	355	ALA	0	0.076	0.041	80.297	0.000	0.000	0.000	0.000	0.000	0.000
358	A	356	ILE	0	0.036	0.042	81.957	0.000	0.000	0.000	0.000	0.000	0.000
359	A	357	ASP	-1	-0.853	-0.920	85.321	0.004	0.004	0.000	0.000	0.000	0.000
360	A	358	THR	0	-0.087	-0.064	80.143	0.000	0.000	0.000	0.000	0.000	0.000
361	A	359	PHE	0	0.013	0.005	80.729	0.000	0.000	0.000	0.000	0.000	0.000
362	A	360	THR	0	-0.051	-0.060	84.418	0.000	0.000	0.000	0.000	0.000	0.000
363	A	361	LYS	1	0.732	0.873	84.104	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	362	TYR	0	-0.051	-0.016	78.406	0.000	0.000	0.000	0.000	0.000	0.000
365	A	363	LEU	0	-0.056	-0.040	84.432	0.000	0.000	0.000	0.000	0.000	0.000
366	A	364	ASP	-1	-0.912	-0.957	86.723	0.006	0.006	0.000	0.000	0.000	0.000
367	A	365	ILE	0	-0.079	-0.024	89.588	0.000	0.000	0.000	0.000	0.000	0.000
368	A	366	ASP	-1	-0.854	-0.913	90.727	0.005	0.005	0.000	0.000	0.000	0.000
369	A	367	GLU	-1	-1.026	-1.012	91.773	0.005	0.005	0.000	0.000	0.000	0.000
370	A	368	ASP	-1	-0.847	-0.935	90.847	0.007	0.007	0.000	0.000	0.000	0.000
371	A	369	PHE	0	-0.051	-0.036	87.050	0.000	0.000	0.000	0.000	0.000	0.000
372	A	370	ALA	0	0.040	0.026	87.747	0.000	0.000	0.000	0.000	0.000	0.000
373	A	371	THR	0	0.001	-0.005	89.383	0.000	0.000	0.000	0.000	0.000	0.000
374	A	372	VAL	0	0.018	0.010	84.669	0.000	0.000	0.000	0.000	0.000	0.000
375	A	373	LEU	0	-0.060	-0.038	83.604	0.000	0.000	0.000	0.000	0.000	0.000
376	A	374	VAL	0	-0.112	-0.050	84.914	0.000	0.000	0.000	0.000	0.000	0.000
377	A	375	GLU	-1	-0.964	-0.990	84.079	0.007	0.007	0.000	0.000	0.000	0.000
378	A	376	GLU	-1	-0.931	-0.959	80.118	0.007	0.007	0.000	0.000	0.000	0.000
379	A	377	GLY	0	0.008	0.008	79.816	0.000	0.000	0.000	0.000	0.000	0.000
380	A	378	PHE	0	-0.101	-0.043	77.524	0.000	0.000	0.000	0.000	0.000	0.000
381	A	379	SER	0	-0.087	-0.063	75.836	0.000	0.000	0.000	0.000	0.000	0.000
382	A	380	THR	0	0.066	0.022	72.857	0.000	0.000	0.000	0.000	0.000	0.000
383	A	381	LEU	0	0.023	0.007	76.192	0.001	0.001	0.000	0.000	0.000	0.000
384	A	382	GLU	-1	-0.893	-0.945	71.911	0.009	0.009	0.000	0.000	0.000	0.000
385	A	383	GLU	-1	-0.861	-0.911	72.376	0.010	0.010	0.000	0.000	0.000	0.000
386	A	384	LEU	0	0.044	0.031	74.120	0.001	0.001	0.000	0.000	0.000	0.000
387	A	385	ALA	0	-0.055	-0.032	74.859	0.001	0.001	0.000	0.000	0.000	0.000
388	A	386	TYR	0	-0.067	-0.039	67.338	0.001	0.001	0.000	0.000	0.000	0.000
389	A	387	VAL	0	-0.007	0.033	72.357	0.001	0.001	0.000	0.000	0.000	0.000
390	A	388	PRO	0	-0.046	-0.039	72.911	0.000	0.000	0.000	0.000	0.000	0.000
391	A	389	MET	0	0.043	0.004	75.423	0.000	0.000	0.000	0.000	0.000	0.000
392	A	390	LYS	1	0.796	0.882	78.010	-0.012	-0.012	0.000	0.000	0.000	0.000
393	A	391	GLU	-1	-0.868	-0.917	78.450	0.011	0.011	0.000	0.000	0.000	0.000
394	A	392	LEU	0	0.010	0.014	79.558	0.000	0.000	0.000	0.000	0.000	0.000
395	A	393	LEU	0	-0.075	-0.025	82.660	0.000	0.000	0.000	0.000	0.000	0.000
396	A	394	GLU	-1	-0.855	-0.930	85.367	0.009	0.009	0.000	0.000	0.000	0.000
397	A	395	ILE	0	-0.098	-0.054	88.375	0.000	0.000	0.000	0.000	0.000	0.000
398	A	396	GLU	-1	-0.950	-0.960	90.835	0.007	0.007	0.000	0.000	0.000	0.000
399	A	397	GLY	0	0.006	0.013	90.367	0.000	0.000	0.000	0.000	0.000	0.000
400	A	398	LEU	0	-0.076	-0.058	90.284	0.000	0.000	0.000	0.000	0.000	0.000
401	A	399	ASP	-1	-0.830	-0.905	87.117	0.011	0.011	0.000	0.000	0.000	0.000
402	A	400	GLU	-1	-0.949	-0.986	85.891	0.013	0.013	0.000	0.000	0.000	0.000
403	A	401	PRO	0	-0.094	-0.049	86.281	0.000	0.000	0.000	0.000	0.000	0.000
404	A	402	THR	0	0.012	-0.007	87.407	0.000	0.000	0.000	0.000	0.000	0.000
405	A	403	VAL	0	0.040	0.032	81.659	0.000	0.000	0.000	0.000	0.000	0.000
406	A	404	GLU	-1	-0.913	-0.950	81.045	0.014	0.014	0.000	0.000	0.000	0.000
407	A	405	ALA	0	-0.002	-0.011	81.530	0.000	0.000	0.000	0.000	0.000	0.000
408	A	406	LEU	0	0.018	0.017	80.585	0.000	0.000	0.000	0.000	0.000	0.000
409	A	407	ARG	1	0.891	0.932	75.177	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	408	GLU	-1	-0.905	-0.950	77.936	0.013	0.013	0.000	0.000	0.000	0.000
411	A	409	ARG	1	0.897	0.953	78.581	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	410	ALA	0	0.061	0.041	77.540	0.000	0.000	0.000	0.000	0.000	0.000
413	A	411	LYS	1	0.888	0.930	73.647	-0.014	-0.014	0.000	0.000	0.000	0.000
414	A	412	ASN	0	-0.033	-0.019	74.107	0.000	0.000	0.000	0.000	0.000	0.000
415	A	413	ALA	0	0.031	0.026	75.447	0.000	0.000	0.000	0.000	0.000	0.000
416	A	414	LEU	0	0.051	0.045	70.633	0.000	0.000	0.000	0.000	0.000	0.000
417	A	415	ALA	0	-0.008	-0.005	70.892	0.000	0.000	0.000	0.000	0.000	0.000
418	A	416	THR	0	-0.074	-0.058	71.360	0.000	0.000	0.000	0.000	0.000	0.000
419	A	417	ILE	0	0.001	-0.001	70.796	0.000	0.000	0.000	0.000	0.000	0.000
420	A	418	ALA	0	-0.012	-0.009	67.352	0.000	0.000	0.000	0.000	0.000	0.000
421	A	419	GLN	0	-0.074	-0.051	67.693	0.000	0.000	0.000	0.000	0.000	0.000
422	A	420	ALA	0	-0.013	0.009	69.626	0.000	0.000	0.000	0.000	0.000	0.000
423	A	421	GLN	0	-0.061	-0.021	62.788	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	422	GLU	-1	-0.952	-0.972	62.604	0.008	0.008	0.000	0.000	0.000	0.000
425	A	423	GLU	-1	-0.959	-0.986	65.880	0.009	0.009	0.000	0.000	0.000	0.000
426	A	424	SER	0	-0.052	-0.006	67.985	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	425	LEU	0	-0.061	-0.040	69.926	0.000	0.000	0.000	0.000	0.000	0.000
428	A	426	GLY	0	-0.015	-0.001	68.260	0.000	0.000	0.000	0.000	0.000	0.000

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