FMO DATABASE

FMODB ID: M9VQZ

Calculation Name: 5SUI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5SUI

Chain ID: A

ChEMBL ID:

UniProt ID: P53136

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:

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	384
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6720172.809378
FMO2-HF: Nuclear repulsion	6569170.875894
FMO2-HF: Total energy	-151001.933484
FMO2-MP2: Total energy	-151445.220953

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
2.432	-9.276	5.567	9.738	-3.597	-0.037

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.024

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	6	MET	0	0.020	0.021	2.490	12.513	-3.347	4.724	12.343	-1.208	-0.014
4	A	7	ARG	1	0.908	0.934	4.114	0.757	0.731	0.000	-0.022	0.048	0.000
5	A	8	LEU	0	-0.030	-0.012	7.345	0.125	0.125	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.016	0.019	10.391	-0.094	-0.094	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.008	-0.009	14.043	0.061	0.061	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.004	-0.011	16.574	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	12	CYS	0	-0.041	-0.017	19.554	0.028	0.028	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.080	0.024	22.228	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.767	-0.869	25.730	0.062	0.062	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.020	-0.003	24.870	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.006	0.008	26.439	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.040	-0.024	22.842	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.029	0.016	17.364	0.021	0.021	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.891	0.943	16.667	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.742	-0.835	12.102	-0.442	-0.442	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.037	-0.022	10.355	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.025	0.022	7.700	0.081	0.081	0.000	0.000	0.000	0.000
20	A	23	CYS	0	-0.042	-0.030	6.430	-0.160	-0.160	0.000	0.000	0.000	0.000
21	A	24	ASN	0	0.075	0.047	2.871	0.375	1.116	0.387	-0.499	-0.629	-0.004
22	A	25	ILE	0	0.010	0.007	4.215	-0.849	-0.787	-0.001	-0.021	-0.040	0.000
23	A	26	GLY	0	0.001	0.000	6.272	-0.230	-0.230	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.065	-0.043	7.869	-0.338	-0.338	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.752	-0.864	10.379	0.466	0.466	0.000	0.000	0.000	0.000
26	A	29	THR	0	0.028	0.008	14.050	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.191	-0.109	16.142	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.020	0.027	17.036	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	32	GLN	0	0.003	-0.020	17.378	0.019	0.019	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.015	-0.002	18.221	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.031	0.005	13.720	0.007	0.007	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.049	0.021	7.782	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	36	GLN	0	0.008	-0.002	11.606	0.041	0.041	0.000	0.000	0.000	0.000
34	A	37	PRO	0	-0.041	-0.028	9.793	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	38	PHE	0	0.027	0.025	5.514	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	39	HIS	0	0.052	0.021	10.755	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.014	0.007	12.219	0.066	0.066	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.012	0.005	15.013	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	42	PRO	0	-0.046	-0.013	17.465	0.017	0.017	0.000	0.000	0.000	0.000
40	A	43	HIS	1	0.889	0.939	16.327	0.199	0.199	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.052	0.028	21.341	0.024	0.024	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.008	0.009	24.269	0.015	0.015	0.000	0.000	0.000	0.000
43	A	46	GLH	0	-0.081	-0.070	26.085	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.014	0.009	28.605	0.003	0.003	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.019	-0.007	29.926	0.003	0.003	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.894	0.952	31.134	0.018	0.018	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.018	0.008	30.762	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.031	-0.004	26.368	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.004	0.013	22.310	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.753	-0.856	25.052	0.067	0.067	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.881	0.939	23.100	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	55	MET	0	-0.015	-0.009	18.244	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	56	TRP	0	0.022	0.013	20.111	0.033	0.033	0.000	0.000	0.000	0.000
54	A	57	VAL	0	0.010	0.003	14.772	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.053	-0.026	18.047	0.019	0.019	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.002	-0.010	17.037	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.705	-0.852	11.374	-0.551	-0.551	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.925	-0.959	14.913	-0.418	-0.418	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.845	-0.900	18.172	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.000	0.008	18.382	0.011	0.011	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.014	0.008	20.430	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.033	-0.016	20.766	0.017	0.017	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.043	0.020	24.347	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.788	0.876	25.212	0.039	0.039	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.084	-0.068	28.675	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	SER	0	0.026	0.013	31.253	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.009	0.019	32.882	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.040	-0.025	31.130	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.010	0.002	28.146	0.005	0.005	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.784	-0.869	26.383	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.007	0.002	24.777	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.017	-0.018	21.209	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.922	0.948	21.810	0.210	0.210	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.052	-0.027	15.396	0.009	0.009	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.025	-0.013	18.333	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.880	0.928	12.052	0.612	0.612	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.010	0.008	15.919	0.033	0.033	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.065	0.047	15.000	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.855	0.923	14.304	0.511	0.511	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.853	-0.905	16.458	-0.482	-0.482	0.000	0.000	0.000	0.000
81	A	106	PRO	0	-0.011	-0.011	10.948	0.025	0.025	0.000	0.000	0.000	0.000
82	A	107	LYS	1	0.771	0.876	12.458	0.667	0.667	0.000	0.000	0.000	0.000
83	A	108	PHE	0	0.061	0.017	9.542	-0.169	-0.169	0.000	0.000	0.000	0.000
84	A	109	ASP	-1	-0.816	-0.889	11.120	-0.735	-0.735	0.000	0.000	0.000	0.000
85	A	110	ILE	0	-0.089	-0.052	11.219	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	111	SER	0	0.016	-0.042	13.019	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	112	GLU	-1	-0.913	-0.956	15.431	-0.192	-0.192	0.000	0.000	0.000	0.000
88	A	113	PHE	0	-0.039	-0.024	15.382	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	114	GLU	-1	-0.856	-0.911	21.016	-0.156	-0.156	0.000	0.000	0.000	0.000
90	A	115	ILE	0	-0.019	0.000	24.555	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	116	THR	0	0.038	0.021	26.052	0.005	0.005	0.000	0.000	0.000	0.000
92	A	117	SER	0	-0.002	-0.009	28.647	0.005	0.005	0.000	0.000	0.000	0.000
93	A	118	SER	0	-0.025	-0.010	29.623	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	119	VAL	0	-0.003	0.011	31.878	0.000	0.000	0.000	0.000	0.000	0.000
95	A	120	SER	0	0.017	0.006	33.564	0.003	0.003	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.917	-0.957	36.036	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	122	LEU	0	-0.042	-0.025	33.223	0.002	0.002	0.000	0.000	0.000	0.000
98	A	123	PHE	0	-0.031	-0.014	32.293	0.005	0.005	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.879	-0.940	38.110	0.016	0.016	0.000	0.000	0.000	0.000
100	A	125	ASP	-1	-0.843	-0.933	39.211	0.030	0.030	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.048	-0.014	41.568	0.003	0.003	0.000	0.000	0.000	0.000
102	A	127	LYS	1	0.893	0.934	42.175	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	128	LEU	0	-0.081	-0.010	40.634	0.003	0.003	0.000	0.000	0.000	0.000
104	A	141	LEU	0	0.015	0.007	36.620	0.002	0.002	0.000	0.000	0.000	0.000
105	A	142	VAL	0	-0.025	-0.013	35.726	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	143	ASP	-1	-0.650	-0.811	36.461	0.042	0.042	0.000	0.000	0.000	0.000
107	A	144	GLY	0	-0.037	-0.041	32.417	0.002	0.002	0.000	0.000	0.000	0.000
108	A	145	PHE	0	-0.025	-0.003	29.088	0.000	0.000	0.000	0.000	0.000	0.000
109	A	146	VAL	0	-0.024	-0.014	29.222	0.008	0.008	0.000	0.000	0.000	0.000
110	A	147	THR	0	-0.065	-0.050	27.675	0.013	0.013	0.000	0.000	0.000	0.000
111	A	148	LEU	0	0.008	-0.007	23.879	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	149	CYS	0	-0.058	-0.010	24.685	0.010	0.010	0.000	0.000	0.000	0.000
113	A	150	PRO	0	0.038	0.043	24.007	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	151	ILE	0	-0.024	-0.011	26.953	0.014	0.014	0.000	0.000	0.000	0.000
115	A	152	LYS	1	0.888	0.946	28.821	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	153	LYS	1	0.971	0.989	21.719	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	154	ASP	-1	-0.854	-0.932	25.549	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	155	SER	0	-0.045	-0.028	24.910	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	156	SER	0	0.008	0.005	26.320	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	157	ASN	0	-0.006	0.014	28.239	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	158	ASN	0	-0.053	-0.027	27.759	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	159	THR	0	0.027	0.018	29.405	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	160	PHE	0	-0.010	-0.016	24.308	0.006	0.006	0.000	0.000	0.000	0.000
124	A	161	VAL	0	0.024	0.007	29.409	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	162	ALA	0	-0.007	-0.014	29.291	0.004	0.004	0.000	0.000	0.000	0.000
126	A	163	ALA	0	-0.012	-0.002	31.116	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	164	THR	0	-0.004	-0.014	32.210	0.005	0.005	0.000	0.000	0.000	0.000
128	A	165	LYS	1	0.897	0.959	32.681	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	166	SER	0	-0.039	-0.026	36.163	0.001	0.001	0.000	0.000	0.000	0.000
130	A	167	GLY	0	0.019	0.002	38.081	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	168	LEU	0	-0.044	-0.009	37.914	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	169	LEU	0	0.004	0.003	34.557	0.004	0.004	0.000	0.000	0.000	0.000
133	A	170	HIS	0	0.040	0.032	34.312	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	171	ILE	0	-0.001	0.005	33.896	0.003	0.003	0.000	0.000	0.000	0.000
135	A	172	ILE	0	0.007	-0.001	31.540	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	173	LYS	1	0.936	0.963	31.580	0.042	0.042	0.000	0.000	0.000	0.000
137	A	174	LYS	1	0.817	0.907	25.635	0.117	0.117	0.000	0.000	0.000	0.000
138	A	175	GLY	0	0.009	-0.001	30.784	0.001	0.001	0.000	0.000	0.000	0.000
139	A	176	GLU	-1	-0.813	-0.911	32.598	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	177	ASP	-1	-0.923	-0.969	34.035	-0.074	-0.074	0.000	0.000	0.000	0.000
141	A	178	LYS	1	0.846	0.926	29.091	0.098	0.098	0.000	0.000	0.000	0.000
142	A	179	LYS	1	0.902	0.954	30.347	0.077	0.077	0.000	0.000	0.000	0.000
143	A	180	LEU	0	-0.017	-0.009	28.564	0.004	0.004	0.000	0.000	0.000	0.000
144	A	181	ILE	0	0.015	0.010	32.510	0.001	0.001	0.000	0.000	0.000	0.000
145	A	182	LYS	1	0.871	0.929	35.223	0.008	0.008	0.000	0.000	0.000	0.000
146	A	183	LEU	0	-0.026	-0.017	35.939	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	184	ALA	0	0.059	0.039	38.271	0.001	0.001	0.000	0.000	0.000	0.000
148	A	185	SER	0	-0.047	-0.043	38.293	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	186	LEU	0	-0.019	0.005	39.702	0.000	0.000	0.000	0.000	0.000	0.000
150	A	187	GLY	0	0.023	0.025	40.581	0.002	0.002	0.000	0.000	0.000	0.000
151	A	188	LEU	0	-0.048	-0.027	38.010	0.001	0.001	0.000	0.000	0.000	0.000
152	A	189	LYS	1	0.892	0.947	42.122	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	190	ALA	0	0.043	0.042	41.214	0.004	0.004	0.000	0.000	0.000	0.000
154	A	191	PRO	0	-0.003	-0.010	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	192	VAL	0	-0.039	-0.026	35.080	0.003	0.003	0.000	0.000	0.000	0.000
156	A	193	GLU	-1	-0.787	-0.900	33.858	0.085	0.085	0.000	0.000	0.000	0.000
157	A	194	PHE	0	-0.035	-0.015	31.171	0.007	0.007	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.011	-0.003	31.306	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	196	GLN	0	-0.049	-0.013	26.649	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	197	LEU	0	0.032	-0.009	29.683	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	198	TYR	0	-0.002	-0.011	30.120	0.013	0.013	0.000	0.000	0.000	0.000
162	A	199	ASP	-1	-0.824	-0.899	26.410	0.097	0.097	0.000	0.000	0.000	0.000
163	A	200	LEU	0	-0.006	0.001	28.097	0.001	0.001	0.000	0.000	0.000	0.000
164	A	201	GLU	-1	-0.915	-0.938	30.741	0.073	0.073	0.000	0.000	0.000	0.000
165	A	202	ASP	-1	-0.876	-0.906	32.050	0.040	0.040	0.000	0.000	0.000	0.000
166	A	203	THR	0	-0.066	-0.048	29.041	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	204	ASP	-1	-0.913	-0.961	32.488	0.016	0.016	0.000	0.000	0.000	0.000
168	A	205	THR	0	-0.019	-0.030	35.759	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	206	ASP	-1	-0.913	-0.928	37.964	0.010	0.010	0.000	0.000	0.000	0.000
170	A	207	LYS	1	0.856	0.940	38.404	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	208	TYR	0	-0.009	-0.015	32.972	0.003	0.003	0.000	0.000	0.000	0.000
172	A	209	ILE	0	0.003	0.009	35.639	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	210	PHE	0	0.014	-0.002	34.183	0.004	0.004	0.000	0.000	0.000	0.000
174	A	211	ALA	0	0.019	0.008	34.438	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	212	TYR	0	0.002	0.001	34.707	0.001	0.001	0.000	0.000	0.000	0.000
176	A	213	GLY	0	0.043	0.008	36.611	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	214	GLY	0	0.046	0.020	36.972	0.002	0.002	0.000	0.000	0.000	0.000
178	A	215	GLU	-1	-0.923	-0.959	38.586	0.063	0.063	0.000	0.000	0.000	0.000
179	A	216	GLU	-1	-0.735	-0.838	41.064	0.058	0.058	0.000	0.000	0.000	0.000
180	A	217	ASN	0	-0.085	-0.036	40.817	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	218	LEU	0	-0.018	-0.008	41.210	0.004	0.004	0.000	0.000	0.000	0.000
182	A	219	ILE	0	0.025	0.026	36.779	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	220	LYS	1	0.774	0.882	39.800	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	221	LEU	0	-0.004	0.011	37.845	0.003	0.003	0.000	0.000	0.000	0.000
185	A	222	VAL	0	-0.013	-0.016	39.173	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	223	GLU	-1	-0.766	-0.871	39.128	0.033	0.033	0.000	0.000	0.000	0.000
187	A	224	ILE	0	-0.047	-0.023	36.900	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	225	ASP	-1	-0.822	-0.888	39.776	0.009	0.009	0.000	0.000	0.000	0.000
189	A	226	SER	0	-0.009	-0.032	38.778	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	227	SER	0	-0.036	-0.036	39.273	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	228	PHE	0	-0.026	-0.043	35.089	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	229	GLN	0	-0.049	-0.034	39.849	0.001	0.001	0.000	0.000	0.000	0.000
193	A	230	SER	0	-0.022	-0.011	43.062	0.001	0.001	0.000	0.000	0.000	0.000
194	A	231	LEU	0	0.005	0.013	40.919	0.001	0.001	0.000	0.000	0.000	0.000
195	A	232	LYS	1	0.897	0.943	43.495	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	233	GLN	0	0.012	0.008	43.791	0.002	0.002	0.000	0.000	0.000	0.000
197	A	234	ILE	0	-0.007	-0.009	41.288	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	235	TRP	0	-0.015	-0.013	41.023	0.001	0.001	0.000	0.000	0.000	0.000
199	A	236	GLU	-1	-0.873	-0.929	43.676	0.049	0.049	0.000	0.000	0.000	0.000
200	A	237	ALA	0	0.019	0.037	42.211	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.885	0.925	44.345	-0.052	-0.052	0.000	0.000	0.000	0.000
202	A	239	ASN	0	0.053	0.018	45.715	0.006	0.006	0.000	0.000	0.000	0.000
203	A	240	VAL	0	0.019	0.014	44.807	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	241	LYS	1	0.902	0.953	47.620	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	242	ASN	0	0.023	0.007	49.850	0.003	0.003	0.000	0.000	0.000	0.000
206	A	243	ASP	-1	-0.778	-0.889	49.289	0.071	0.071	0.000	0.000	0.000	0.000
207	A	244	ARG	1	0.848	0.904	48.996	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	245	LEU	0	-0.025	-0.005	52.570	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	246	ASP	-1	-0.892	-0.939	54.542	0.051	0.051	0.000	0.000	0.000	0.000
210	A	247	MET	0	-0.036	-0.008	51.689	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	248	ARG	1	0.782	0.846	47.496	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	249	VAL	0	0.003	0.004	44.705	0.001	0.001	0.000	0.000	0.000	0.000
213	A	250	PRO	0	-0.021	0.004	44.005	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	251	VAL	0	-0.006	-0.013	42.412	0.004	0.004	0.000	0.000	0.000	0.000
215	A	252	TRP	0	-0.017	-0.028	37.583	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	253	PRO	0	-0.042	-0.006	36.573	0.007	0.007	0.000	0.000	0.000	0.000
217	A	254	MET	0	-0.022	-0.009	32.383	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	255	ALA	0	-0.013	-0.001	29.141	0.002	0.002	0.000	0.000	0.000	0.000
219	A	256	LEU	0	-0.019	-0.006	30.452	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	257	ARG	1	0.835	0.920	24.513	-0.169	-0.169	0.000	0.000	0.000	0.000
221	A	258	PHE	0	-0.041	-0.025	29.873	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	259	LEU	0	-0.019	-0.005	30.088	0.013	0.013	0.000	0.000	0.000	0.000
223	A	260	GLU	-1	-0.807	-0.910	30.283	0.115	0.115	0.000	0.000	0.000	0.000
224	A	261	PRO	0	-0.038	-0.026	33.742	0.001	0.001	0.000	0.000	0.000	0.000
225	A	262	SER	0	-0.004	0.006	37.572	0.005	0.005	0.000	0.000	0.000	0.000
226	A	263	PRO	0	0.058	0.037	38.697	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	264	GLY	0	0.009	0.010	40.764	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	265	LYS	1	0.879	0.921	44.145	-0.051	-0.051	0.000	0.000	0.000	0.000
229	A	266	THR	0	0.062	0.043	43.900	0.001	0.001	0.000	0.000	0.000	0.000
230	A	267	GLU	-1	-0.936	-0.940	47.098	0.047	0.047	0.000	0.000	0.000	0.000
231	A	268	LYS	1	0.990	0.974	48.891	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	269	GLY	0	0.021	-0.002	50.405	0.000	0.000	0.000	0.000	0.000	0.000
233	A	270	LYS	1	0.792	0.909	47.072	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	271	LEU	0	0.008	0.005	42.825	0.000	0.000	0.000	0.000	0.000	0.000
235	A	272	ASN	0	-0.009	-0.003	41.187	0.004	0.004	0.000	0.000	0.000	0.000
236	A	273	TYR	0	0.084	0.050	37.052	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	274	GLN	0	-0.021	-0.020	35.939	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	275	PHE	0	0.047	0.014	33.949	0.002	0.002	0.000	0.000	0.000	0.000
239	A	276	ALA	0	0.001	0.003	32.427	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	277	ALA	0	0.004	-0.003	32.795	0.002	0.002	0.000	0.000	0.000	0.000
241	A	278	ILE	0	0.047	0.028	30.215	0.001	0.001	0.000	0.000	0.000	0.000
242	A	279	THR	0	-0.033	-0.033	33.437	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	280	ARG	1	0.934	0.974	34.891	-0.087	-0.087	0.000	0.000	0.000	0.000
244	A	281	TRP	0	-0.036	-0.025	36.734	0.000	0.000	0.000	0.000	0.000	0.000
245	A	282	SER	0	0.006	-0.017	35.948	0.001	0.001	0.000	0.000	0.000	0.000
246	A	283	HIS	0	-0.027	0.000	37.027	0.002	0.002	0.000	0.000	0.000	0.000
247	A	284	LEU	0	0.036	0.036	32.748	0.004	0.004	0.000	0.000	0.000	0.000
248	A	285	THR	0	-0.061	-0.050	35.830	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	286	LYS	1	0.876	0.943	35.927	-0.123	-0.123	0.000	0.000	0.000	0.000
250	A	287	TYR	0	0.030	-0.009	37.833	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	288	SER	0	0.107	0.039	38.681	0.003	0.003	0.000	0.000	0.000	0.000
252	A	289	THR	0	-0.016	-0.014	40.974	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	290	GLN	0	-0.007	-0.014	43.331	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	291	HIS	0	0.005	0.025	44.703	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	292	GLY	0	0.016	-0.011	45.670	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	293	ARG	1	0.861	0.911	45.137	-0.047	-0.047	0.000	0.000	0.000	0.000
257	A	294	LYS	1	0.858	0.933	45.069	-0.059	-0.059	0.000	0.000	0.000	0.000
258	A	295	PRO	0	0.028	0.019	41.519	0.000	0.000	0.000	0.000	0.000	0.000
259	A	296	PHE	0	-0.046	-0.001	38.608	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	297	ALA	0	-0.015	-0.014	40.415	0.000	0.000	0.000	0.000	0.000	0.000
261	A	298	GLN	0	-0.008	0.000	40.352	0.002	0.002	0.000	0.000	0.000	0.000
262	A	299	ILE	0	-0.033	-0.002	37.485	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	300	ASP	-1	-0.814	-0.908	38.586	0.103	0.103	0.000	0.000	0.000	0.000
264	A	301	LEU	0	-0.046	-0.009	32.711	0.003	0.003	0.000	0.000	0.000	0.000
265	A	302	LEU	0	-0.023	-0.012	32.831	0.007	0.007	0.000	0.000	0.000	0.000
266	A	303	PRO	0	-0.007	-0.011	37.197	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	304	ASN	0	-0.031	-0.026	39.711	0.000	0.000	0.000	0.000	0.000	0.000
268	A	305	ARG	1	0.878	0.945	40.382	-0.092	-0.092	0.000	0.000	0.000	0.000
269	A	306	GLU	-1	-0.798	-0.857	34.850	0.125	0.125	0.000	0.000	0.000	0.000
270	A	307	PRO	0	0.030	0.029	35.515	0.005	0.005	0.000	0.000	0.000	0.000
271	A	308	LEU	0	-0.030	-0.015	30.982	0.008	0.008	0.000	0.000	0.000	0.000
272	A	309	SER	0	0.001	-0.002	29.453	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	310	GLN	0	0.034	0.012	23.990	0.019	0.019	0.000	0.000	0.000	0.000
274	A	311	MET	0	-0.001	0.013	26.171	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	312	GLU	-1	-0.804	-0.889	21.012	0.243	0.243	0.000	0.000	0.000	0.000
276	A	313	VAL	0	0.042	0.017	23.737	0.010	0.010	0.000	0.000	0.000	0.000
277	A	314	PHE	0	-0.045	-0.020	20.659	0.029	0.029	0.000	0.000	0.000	0.000
278	A	315	ASP	-1	-0.674	-0.839	21.233	0.336	0.336	0.000	0.000	0.000	0.000
279	A	316	ALA	0	-0.033	-0.017	21.063	0.047	0.047	0.000	0.000	0.000	0.000
280	A	317	LYS	1	0.783	0.871	20.856	-0.307	-0.307	0.000	0.000	0.000	0.000
281	A	318	GLY	0	-0.047	-0.030	17.231	0.075	0.075	0.000	0.000	0.000	0.000
282	A	319	GLU	-1	-0.858	-0.910	17.001	0.388	0.388	0.000	0.000	0.000	0.000
283	A	320	ASN	0	-0.008	-0.022	16.800	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	321	VAL	0	0.023	0.008	19.280	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	322	VAL	0	0.018	0.018	20.544	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	323	SER	0	-0.003	-0.022	22.186	0.004	0.004	0.000	0.000	0.000	0.000
287	A	324	SER	0	-0.027	-0.028	21.230	0.008	0.008	0.000	0.000	0.000	0.000
288	A	325	LEU	0	-0.024	-0.017	21.757	0.002	0.002	0.000	0.000	0.000	0.000
289	A	326	GLY	0	0.019	0.028	22.749	0.002	0.002	0.000	0.000	0.000	0.000
290	A	327	ASN	0	-0.084	-0.052	23.644	0.012	0.012	0.000	0.000	0.000	0.000
291	A	328	PHE	0	0.032	0.007	25.749	0.010	0.010	0.000	0.000	0.000	0.000
292	A	329	GLN	0	-0.023	-0.014	24.505	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	330	SER	0	0.061	0.011	27.979	0.002	0.002	0.000	0.000	0.000	0.000
294	A	331	GLU	-1	-0.880	-0.906	30.748	0.118	0.118	0.000	0.000	0.000	0.000
295	A	332	THR	0	-0.018	-0.018	33.295	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	333	PHE	0	-0.006	-0.039	32.931	0.011	0.011	0.000	0.000	0.000	0.000
297	A	334	ASN	0	-0.083	-0.044	33.399	0.008	0.008	0.000	0.000	0.000	0.000
298	A	335	GLU	-1	-0.849	-0.898	29.587	0.183	0.183	0.000	0.000	0.000	0.000
299	A	336	LEU	0	-0.066	-0.015	28.199	0.016	0.016	0.000	0.000	0.000	0.000
300	A	337	ASN	0	0.000	-0.011	25.807	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	338	VAL	0	-0.022	-0.018	25.751	0.005	0.005	0.000	0.000	0.000	0.000
302	A	339	ILE	0	-0.018	-0.006	20.681	0.005	0.005	0.000	0.000	0.000	0.000
303	A	340	THR	0	0.013	-0.003	24.886	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	341	THR	0	-0.021	-0.005	24.690	0.018	0.018	0.000	0.000	0.000	0.000
305	A	342	ASP	-1	-0.640	-0.806	27.649	0.163	0.163	0.000	0.000	0.000	0.000
306	A	343	TYR	0	0.000	-0.011	29.471	0.002	0.002	0.000	0.000	0.000	0.000
307	A	344	LYS	1	0.736	0.857	31.110	-0.133	-0.133	0.000	0.000	0.000	0.000
308	A	345	LYS	1	0.787	0.876	26.752	-0.228	-0.228	0.000	0.000	0.000	0.000
309	A	346	ASN	0	-0.158	-0.074	26.307	0.030	0.030	0.000	0.000	0.000	0.000
310	A	347	VAL	0	0.089	0.049	21.938	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	348	PHE	0	-0.021	-0.033	25.261	0.013	0.013	0.000	0.000	0.000	0.000
312	A	349	LYS	1	0.950	0.985	21.671	-0.410	-0.410	0.000	0.000	0.000	0.000
313	A	350	PHE	0	0.001	-0.010	26.607	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	351	ASP	-1	-0.701	-0.840	28.869	0.189	0.189	0.000	0.000	0.000	0.000
315	A	352	GLY	0	0.049	0.034	30.993	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	353	ASN	0	-0.092	-0.055	33.342	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	354	GLY	0	0.018	0.003	34.261	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	355	ARG	1	0.886	0.946	32.129	-0.194	-0.194	0.000	0.000	0.000	0.000
319	A	356	MET	0	-0.023	0.009	30.067	0.018	0.018	0.000	0.000	0.000	0.000
320	A	357	LEU	0	-0.015	-0.003	27.374	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	358	GLY	0	-0.002	-0.012	26.786	0.012	0.012	0.000	0.000	0.000	0.000
322	A	359	LYS	1	0.851	0.917	25.826	-0.208	-0.208	0.000	0.000	0.000	0.000
323	A	360	VAL	0	0.010	0.014	19.299	0.018	0.018	0.000	0.000	0.000	0.000
324	A	361	GLY	0	0.065	0.028	20.818	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	362	ARG	1	0.771	0.848	21.413	-0.278	-0.278	0.000	0.000	0.000	0.000
326	A	363	ASP	-1	-0.791	-0.868	24.038	0.242	0.242	0.000	0.000	0.000	0.000
327	A	364	ASP	-1	-0.755	-0.843	19.933	0.357	0.357	0.000	0.000	0.000	0.000
328	A	365	ILE	0	-0.004	0.019	20.527	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	366	THR	0	-0.028	-0.023	23.227	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	367	GLY	0	0.014	0.010	25.599	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	368	SER	0	0.018	0.011	25.983	0.015	0.015	0.000	0.000	0.000	0.000
332	A	369	SER	0	0.032	0.019	22.687	0.010	0.010	0.000	0.000	0.000	0.000
333	A	370	THR	0	-0.022	-0.027	24.261	0.005	0.005	0.000	0.000	0.000	0.000
334	A	371	TYR	0	0.003	0.014	17.312	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	372	ILE	0	-0.073	-0.046	19.556	0.032	0.032	0.000	0.000	0.000	0.000
336	A	373	HIS	0	0.029	0.025	16.157	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	374	VAL	0	-0.014	-0.003	16.663	0.071	0.071	0.000	0.000	0.000	0.000
338	A	375	HIS	0	-0.008	-0.010	11.407	-0.043	-0.043	0.000	0.000	0.000	0.000
339	A	376	ASP	-1	-0.833	-0.918	12.257	0.529	0.529	0.000	0.000	0.000	0.000
340	A	377	GLY	0	-0.011	0.005	14.460	0.073	0.073	0.000	0.000	0.000	0.000
341	A	378	LYS	1	0.906	0.946	8.911	-2.026	-2.026	0.000	0.000	0.000	0.000
342	A	379	TYR	0	0.023	0.009	6.839	0.215	0.215	0.000	0.000	0.000	0.000
343	A	380	LEU	0	-0.031	-0.005	13.231	-0.132	-0.132	0.000	0.000	0.000	0.000
344	A	381	LEU	0	0.019	0.011	11.942	0.093	0.093	0.000	0.000	0.000	0.000
345	A	382	GLN	0	0.024	-0.015	15.007	-0.048	-0.048	0.000	0.000	0.000	0.000
346	A	383	GLY	0	0.066	0.027	17.117	0.018	0.018	0.000	0.000	0.000	0.000
347	A	384	GLY	0	0.002	0.007	19.539	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	385	LEU	0	-0.019	-0.023	23.217	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	386	ASP	-1	-0.770	-0.868	22.197	0.241	0.241	0.000	0.000	0.000	0.000
350	A	387	ARG	1	0.814	0.929	22.124	-0.098	-0.098	0.000	0.000	0.000	0.000
351	A	388	TYR	0	0.008	0.006	17.757	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	389	VAL	0	-0.001	0.007	13.237	0.001	0.001	0.000	0.000	0.000	0.000
353	A	390	ARG	1	0.746	0.825	14.074	-0.311	-0.311	0.000	0.000	0.000	0.000
354	A	391	ILE	0	0.009	0.016	9.578	-0.036	-0.036	0.000	0.000	0.000	0.000
355	A	392	PHE	0	-0.012	-0.013	12.605	0.050	0.050	0.000	0.000	0.000	0.000
356	A	393	ASP	-1	-0.819	-0.884	12.666	1.117	1.117	0.000	0.000	0.000	0.000
357	A	394	ILE	0	-0.031	-0.010	14.037	-0.122	-0.122	0.000	0.000	0.000	0.000
358	A	395	LYS	1	0.862	0.945	15.953	-0.808	-0.808	0.000	0.000	0.000	0.000
359	A	396	THR	0	-0.056	-0.072	15.613	-0.057	-0.057	0.000	0.000	0.000	0.000
360	A	397	ASN	0	-0.026	-0.014	17.746	-0.060	-0.060	0.000	0.000	0.000	0.000
361	A	398	LYS	1	0.914	0.977	12.053	-1.215	-1.215	0.000	0.000	0.000	0.000
362	A	399	MET	0	0.004	0.016	14.334	0.062	0.062	0.000	0.000	0.000	0.000
363	A	400	LEU	0	-0.051	-0.035	8.964	0.008	0.008	0.000	0.000	0.000	0.000
364	A	401	VAL	0	0.037	0.017	7.979	0.146	0.146	0.000	0.000	0.000	0.000
365	A	402	LYS	1	0.828	0.905	10.832	-0.439	-0.439	0.000	0.000	0.000	0.000
366	A	403	VAL	0	0.041	0.012	11.518	-0.029	-0.029	0.000	0.000	0.000	0.000
367	A	404	TYR	0	-0.019	-0.004	14.633	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	405	VAL	0	0.015	0.000	16.670	-0.029	-0.029	0.000	0.000	0.000	0.000
369	A	406	GLY	0	-0.002	0.000	19.249	-0.028	-0.028	0.000	0.000	0.000	0.000
370	A	407	SER	0	-0.077	-0.066	22.427	-0.024	-0.024	0.000	0.000	0.000	0.000
371	A	408	ARG	1	0.856	0.917	22.753	-0.057	-0.057	0.000	0.000	0.000	0.000
372	A	409	ILE	0	-0.002	0.022	18.549	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	410	ASN	0	-0.019	-0.021	21.925	0.006	0.006	0.000	0.000	0.000	0.000
374	A	411	PHE	0	0.072	0.022	18.776	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	412	ILE	0	-0.037	-0.009	13.528	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	413	VAL	0	0.025	0.018	13.992	0.010	0.010	0.000	0.000	0.000	0.000
377	A	414	MET	0	-0.034	-0.023	7.880	0.098	0.098	0.000	0.000	0.000	0.000
378	A	415	LEU	0	-0.068	-0.025	9.503	0.023	0.023	0.000	0.000	0.000	0.000
379	A	416	ASP	-1	-0.888	-0.951	7.876	-0.318	-0.318	0.000	0.000	0.000	0.000
380	A	417	ASP	-1	-0.948	-0.984	2.859	-2.131	0.955	0.458	-1.873	-1.671	-0.019
381	A	418	VAL	0	-0.134	-0.067	3.716	0.387	0.595	0.001	-0.075	-0.133	0.000
382	A	419	GLU	-1	-0.870	-0.924	5.024	-4.229	-4.342	-0.001	-0.014	0.128	0.000
383	A	420	ILE	0	-0.104	-0.057	4.376	0.341	0.535	-0.001	-0.101	-0.092	0.000
384	A	421	GLU	-1	-0.971	-0.986	8.276	-0.768	-0.768	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)