FMO DATABASE

FMODB ID: 37QGL

Calculation Name: 3FK4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FK4

Chain ID: A

ChEMBL ID:

UniProt ID: Q819E8

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	394
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6397458.276214
FMO2-HF: Nuclear repulsion	6249449.902151
FMO2-HF: Total energy	-148008.374064
FMO2-MP2: Total energy	-148452.008791

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:3: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.
-13.529	-4.742	6.959	-8.131	-7.615	-0.049

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.028

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	ILE	0	0.030	0.015	3.789	-0.254	1.679	-0.020	-1.095	-0.818	0.005
4	A	6	ALA	0	-0.002	0.017	6.733	0.357	0.357	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.019	-0.005	9.848	0.126	0.126	0.000	0.000	0.000	0.000
6	A	8	TYR	0	0.040	-0.015	11.149	0.050	0.050	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.022	0.004	16.042	0.020	0.020	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.016	-0.022	19.451	0.020	0.020	0.000	0.000	0.000	0.000
9	A	11	HIS	0	0.003	-0.010	21.536	0.020	0.020	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.733	-0.847	23.486	-0.176	-0.176	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.810	-0.884	25.291	-0.141	-0.141	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.104	-0.076	25.580	0.016	0.016	0.000	0.000	0.000	0.000
13	A	15	HIS	0	-0.095	-0.064	27.577	0.007	0.007	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.022	-0.013	24.260	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.063	0.027	20.936	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.849	-0.917	19.620	-0.280	-0.280	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.872	0.943	19.258	0.138	0.138	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.894	0.944	19.849	0.219	0.219	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.036	0.016	15.789	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.773	-0.907	14.359	-0.205	-0.205	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.022	-0.011	16.358	0.016	0.016	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.015	0.008	13.487	0.029	0.029	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.012	0.014	11.900	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.005	0.010	12.056	0.056	0.056	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.028	-0.013	14.678	0.045	0.045	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.065	-0.024	11.842	0.023	0.023	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.031	-0.029	8.807	0.023	0.023	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.040	-0.016	11.744	0.039	0.039	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.031	-0.002	14.307	0.013	0.013	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.828	-0.903	18.280	0.407	0.407	0.000	0.000	0.000	0.000
31	A	43	GLN	0	0.049	0.008	16.050	0.061	0.061	0.000	0.000	0.000	0.000
32	A	44	LEU	0	0.066	0.029	14.440	0.075	0.075	0.000	0.000	0.000	0.000
33	A	45	LYS	1	0.810	0.883	12.771	-0.444	-0.444	0.000	0.000	0.000	0.000
34	A	46	GLN	0	-0.055	-0.018	9.994	0.041	0.041	0.000	0.000	0.000	0.000
35	A	47	HIS	0	0.011	0.008	8.418	0.321	0.321	0.000	0.000	0.000	0.000
36	A	48	LYS	1	0.795	0.903	9.194	-0.128	-0.128	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.042	0.030	8.034	0.074	0.074	0.000	0.000	0.000	0.000
38	A	50	ASN	0	-0.041	-0.027	6.891	0.168	0.168	0.000	0.000	0.000	0.000
39	A	51	VAL	0	0.037	0.016	9.175	-0.290	-0.290	0.000	0.000	0.000	0.000
40	A	52	ILE	0	-0.047	-0.023	7.168	0.071	0.071	0.000	0.000	0.000	0.000
41	A	53	HIS	0	-0.059	-0.046	10.857	0.048	0.048	0.000	0.000	0.000	0.000
42	A	54	VAL	0	-0.002	0.000	14.182	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	55	GLU	-1	-0.891	-0.917	17.468	-0.326	-0.326	0.000	0.000	0.000	0.000
44	A	56	GLU	-1	-0.831	-0.909	20.091	-0.193	-0.193	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.027	-0.018	22.249	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	58	ALA	0	0.007	0.005	25.523	0.016	0.016	0.000	0.000	0.000	0.000
47	A	59	GLU	-1	-0.841	-0.904	28.912	-0.149	-0.149	0.000	0.000	0.000	0.000
48	A	60	HIS	0	-0.055	-0.043	29.851	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.845	-0.927	32.761	-0.113	-0.113	0.000	0.000	0.000	0.000
50	A	62	HIS	0	0.033	0.015	35.561	0.005	0.005	0.000	0.000	0.000	0.000
51	A	63	THR	0	0.006	-0.003	29.828	0.006	0.006	0.000	0.000	0.000	0.000
52	A	64	ASN	0	0.008	0.001	32.930	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	65	SER	0	-0.019	-0.017	34.527	0.008	0.008	0.000	0.000	0.000	0.000
54	A	66	TYR	0	-0.060	-0.028	32.268	0.008	0.008	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.024	-0.019	29.628	0.003	0.003	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.879	0.953	33.987	0.100	0.100	0.000	0.000	0.000	0.000
57	A	69	LYS	1	0.841	0.909	29.062	0.152	0.152	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.935	0.979	33.663	0.099	0.099	0.000	0.000	0.000	0.000
59	A	71	VAL	0	-0.003	0.003	28.279	0.000	0.000	0.000	0.000	0.000	0.000
60	A	72	LYS	1	0.883	0.938	25.664	0.183	0.183	0.000	0.000	0.000	0.000
61	A	73	ARG	1	0.850	0.917	25.078	0.225	0.225	0.000	0.000	0.000	0.000
62	A	74	GLY	0	0.067	0.025	21.972	0.014	0.014	0.000	0.000	0.000	0.000
63	A	75	ILE	0	-0.062	-0.028	16.469	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	76	ILE	0	0.011	0.014	14.176	0.015	0.015	0.000	0.000	0.000	0.000
65	A	77	LYS	1	0.896	0.944	10.723	0.900	0.900	0.000	0.000	0.000	0.000
66	A	78	ILE	0	0.003	0.005	8.850	0.100	0.100	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.913	-0.959	2.613	-8.975	-5.864	0.479	-1.957	-1.634	-0.025
68	A	80	TYR	0	0.006	0.007	4.674	0.877	1.008	-0.001	-0.030	-0.100	0.000
69	A	81	PRO	0	0.047	0.014	2.483	-3.880	-2.218	1.627	-1.793	-1.496	-0.020
70	A	82	LEU	0	0.074	0.024	2.157	-2.312	-1.749	4.289	-2.730	-2.121	-0.007
71	A	83	LEU	0	-0.041	-0.023	3.425	-1.198	-1.660	0.132	0.259	0.071	-0.001
72	A	84	ASN	0	-0.065	-0.042	5.750	-0.195	-0.195	0.000	0.000	0.000	0.000
73	A	85	PHE	0	-0.042	-0.010	3.425	-0.450	-0.173	0.035	-0.074	-0.239	0.000
74	A	86	SER	0	-0.025	-0.027	7.690	0.231	0.231	0.000	0.000	0.000	0.000
75	A	87	PRO	0	-0.005	-0.009	7.300	-0.167	-0.167	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.729	-0.834	8.677	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	89	LEU	0	0.046	-0.004	11.058	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	90	PRO	0	0.013	0.013	12.937	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	91	ALA	0	0.042	0.046	11.200	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	92	ILE	0	0.010	0.020	7.525	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.020	-0.005	9.989	-0.091	-0.091	0.000	0.000	0.000	0.000
82	A	94	THR	0	-0.036	-0.029	13.091	0.018	0.018	0.000	0.000	0.000	0.000
83	A	95	THR	0	-0.045	-0.034	8.041	0.072	0.072	0.000	0.000	0.000	0.000
84	A	96	THR	0	-0.063	-0.052	8.469	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	97	PHE	0	-0.022	-0.027	11.002	0.031	0.031	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.049	0.043	14.581	0.049	0.049	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.878	0.933	16.252	0.187	0.187	0.000	0.000	0.000	0.000
88	A	100	LEU	0	0.022	-0.017	14.765	0.022	0.022	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.060	0.000	18.187	0.019	0.019	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.023	-0.023	20.116	0.020	0.020	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.917	-0.940	20.701	-0.174	-0.174	0.000	0.000	0.000	0.000
92	A	104	GLY	0	0.044	0.035	22.682	0.010	0.010	0.000	0.000	0.000	0.000
93	A	105	GLU	-1	-0.869	-0.931	23.670	-0.188	-0.188	0.000	0.000	0.000	0.000
94	A	106	VAL	0	0.001	0.005	18.085	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	107	LYS	1	0.812	0.915	19.793	0.337	0.337	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.005	0.018	12.532	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	109	ILE	0	-0.020	-0.027	16.040	0.050	0.050	0.000	0.000	0.000	0.000
98	A	110	ASP	-1	-0.741	-0.845	13.759	-0.900	-0.900	0.000	0.000	0.000	0.000
99	A	111	LEU	0	0.005	0.011	9.183	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	112	THR	0	-0.031	-0.015	7.793	0.361	0.361	0.000	0.000	0.000	0.000
101	A	113	PHE	0	0.034	0.012	5.889	-1.161	-1.161	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.013	0.004	2.566	1.276	2.532	0.415	-0.639	-1.032	-0.001
103	A	115	ASP	-1	-0.811	-0.929	4.573	-0.324	-0.211	-0.001	-0.017	-0.094	0.000
104	A	116	GLU	-1	-0.893	-0.939	5.151	0.979	0.979	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.014	0.010	3.797	-0.117	0.086	0.004	-0.055	-0.152	0.000
106	A	118	LYS	1	0.813	0.899	5.828	0.984	0.984	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.865	0.929	9.099	-0.274	-0.274	0.000	0.000	0.000	0.000
108	A	120	HIS	0	-0.092	-0.038	8.158	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	121	PHE	0	-0.062	-0.020	8.402	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	122	PRO	0	-0.007	0.015	13.248	0.011	0.011	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.010	0.011	16.630	0.002	0.002	0.000	0.000	0.000	0.000
112	A	124	PRO	0	-0.084	-0.040	17.769	0.032	0.032	0.000	0.000	0.000	0.000
113	A	125	LYS	1	0.862	0.941	21.591	0.087	0.087	0.000	0.000	0.000	0.000
114	A	126	PHE	0	-0.092	-0.043	23.983	0.013	0.013	0.000	0.000	0.000	0.000
115	A	127	GLY	0	0.045	0.014	24.783	0.001	0.001	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.023	-0.018	25.345	0.015	0.015	0.000	0.000	0.000	0.000
117	A	129	ASP	-1	-0.851	-0.932	26.651	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	130	GLY	0	-0.002	0.008	28.169	0.013	0.013	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.034	-0.019	28.947	0.011	0.011	0.000	0.000	0.000	0.000
120	A	132	ARG	1	0.801	0.886	31.402	0.121	0.121	0.000	0.000	0.000	0.000
121	A	133	ASN	0	-0.043	-0.029	31.968	0.013	0.013	0.000	0.000	0.000	0.000
122	A	134	LEU	0	-0.042	0.000	32.901	0.007	0.007	0.000	0.000	0.000	0.000
123	A	135	LEU	0	-0.033	-0.034	35.015	0.004	0.004	0.000	0.000	0.000	0.000
124	A	136	GLN	0	-0.045	-0.016	37.036	0.005	0.005	0.000	0.000	0.000	0.000
125	A	137	VAL	0	-0.041	-0.006	37.418	0.002	0.002	0.000	0.000	0.000	0.000
126	A	138	HIS	0	-0.012	-0.039	35.988	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	139	ASP	-1	-0.854	-0.891	35.550	-0.099	-0.099	0.000	0.000	0.000	0.000
128	A	140	ARG	1	0.824	0.866	36.145	0.076	0.076	0.000	0.000	0.000	0.000
129	A	141	PRO	0	0.048	0.042	35.354	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	142	LEU	0	-0.025	-0.001	33.206	0.008	0.008	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.022	0.001	36.808	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	144	MET	0	-0.023	-0.009	33.901	0.002	0.002	0.000	0.000	0.000	0.000
133	A	145	SER	0	0.008	-0.008	38.335	0.000	0.000	0.000	0.000	0.000	0.000
134	A	146	ILE	0	-0.057	-0.023	37.185	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	147	PHE	0	0.017	0.009	40.863	0.003	0.003	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.962	0.978	42.989	0.066	0.066	0.000	0.000	0.000	0.000
137	A	149	GLY	0	0.024	0.008	45.405	0.004	0.004	0.000	0.000	0.000	0.000
138	A	150	MET	0	0.001	0.021	42.548	0.002	0.002	0.000	0.000	0.000	0.000
139	A	151	ILE	0	0.045	0.021	42.424	0.004	0.004	0.000	0.000	0.000	0.000
140	A	152	GLY	0	0.014	0.017	46.481	0.001	0.001	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.893	0.965	48.974	0.049	0.049	0.000	0.000	0.000	0.000
142	A	154	ASN	0	0.036	0.006	49.337	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	155	ILE	0	0.080	0.025	46.879	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	156	GLY	0	-0.008	0.009	49.881	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	157	TYR	0	-0.026	-0.016	48.608	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	LEU	0	0.021	0.022	43.837	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	159	LYS	1	0.983	0.976	47.790	0.034	0.034	0.000	0.000	0.000	0.000
148	A	160	THR	0	-0.004	0.001	49.437	0.000	0.000	0.000	0.000	0.000	0.000
149	A	161	GLN	0	0.052	0.026	46.925	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.027	0.010	43.144	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	163	ARG	1	0.987	0.996	46.586	0.039	0.039	0.000	0.000	0.000	0.000
152	A	164	ASP	-1	-0.869	-0.926	49.432	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	165	GLN	0	0.016	-0.008	43.900	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	166	ALA	0	0.020	0.018	45.403	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	167	ILE	0	-0.032	-0.004	46.368	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	GLY	0	-0.041	-0.025	48.348	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	GLY	0	-0.011	0.009	46.045	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	170	VAL	0	-0.034	-0.009	40.951	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.705	-0.795	38.269	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	172	ILE	0	0.002	-0.002	34.096	0.002	0.002	0.000	0.000	0.000	0.000
161	A	173	VAL	0	-0.002	0.016	38.249	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.911	0.956	33.673	0.109	0.109	0.000	0.000	0.000	0.000
163	A	175	ASP	-1	-0.698	-0.815	37.227	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.918	-0.975	37.662	-0.088	-0.088	0.000	0.000	0.000	0.000
165	A	177	GLU	-1	-0.869	-0.948	33.152	-0.118	-0.118	0.000	0.000	0.000	0.000
166	A	178	ILE	0	-0.021	-0.005	35.911	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	179	LEU	0	-0.050	-0.014	38.359	0.006	0.006	0.000	0.000	0.000	0.000
168	A	180	PHE	0	0.041	0.020	34.744	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.795	-0.884	39.131	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	182	ASN	0	-0.031	-0.029	40.945	0.003	0.003	0.000	0.000	0.000	0.000
171	A	183	ALA	0	0.033	0.000	44.686	0.001	0.001	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.046	-0.004	47.910	0.002	0.002	0.000	0.000	0.000	0.000
173	A	185	THR	0	-0.037	-0.030	44.905	0.000	0.000	0.000	0.000	0.000	0.000
174	A	186	PRO	0	0.018	0.027	43.133	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	187	LEU	0	0.065	0.006	36.857	0.001	0.001	0.000	0.000	0.000	0.000
176	A	188	THR	0	0.037	0.015	40.689	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	189	LYS	1	0.928	0.983	42.264	0.034	0.034	0.000	0.000	0.000	0.000
178	A	190	ARG	1	0.824	0.902	38.280	0.063	0.063	0.000	0.000	0.000	0.000
179	A	191	ILE	0	-0.005	0.019	37.864	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	192	VAL	0	0.034	0.026	41.916	0.000	0.000	0.000	0.000	0.000	0.000
181	A	193	SER	0	-0.075	-0.060	44.957	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	GLY	0	-0.002	-0.012	43.970	0.000	0.000	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.891	0.943	40.115	0.045	0.045	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.895	-0.945	44.298	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.057	-0.026	47.333	0.001	0.001	0.000	0.000	0.000	0.000
186	A	198	LEU	0	-0.019	-0.023	42.297	0.000	0.000	0.000	0.000	0.000	0.000
187	A	199	GLN	0	-0.043	-0.018	46.189	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	200	SER	0	0.013	0.007	47.467	0.001	0.001	0.000	0.000	0.000	0.000
189	A	201	VAL	0	-0.088	-0.049	48.219	0.001	0.001	0.000	0.000	0.000	0.000
190	A	202	TYR	0	-0.005	0.005	46.121	0.000	0.000	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.856	-0.918	48.462	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	204	THR	0	-0.086	-0.028	51.535	0.002	0.002	0.000	0.000	0.000	0.000
193	A	205	TYR	0	-0.067	-0.064	50.562	0.001	0.001	0.000	0.000	0.000	0.000
194	A	206	GLY	0	0.013	0.031	49.404	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	207	HIS	0	-0.056	-0.036	42.954	0.000	0.000	0.000	0.000	0.000	0.000
196	A	208	LYS	1	0.906	0.967	40.806	0.057	0.057	0.000	0.000	0.000	0.000
197	A	209	THR	0	-0.017	-0.013	41.374	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	210	LEU	0	-0.028	-0.021	35.671	0.004	0.004	0.000	0.000	0.000	0.000
199	A	211	TYR	0	-0.073	-0.085	38.834	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	212	ALA	0	0.003	0.000	33.807	0.001	0.001	0.000	0.000	0.000	0.000
201	A	213	VAL	0	-0.030	-0.021	35.492	0.000	0.000	0.000	0.000	0.000	0.000
202	A	214	ASN	0	-0.030	-0.033	33.770	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	215	LEU	0	-0.015	0.013	29.446	0.008	0.008	0.000	0.000	0.000	0.000
204	A	216	THR	0	0.004	-0.009	31.721	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	217	GLY	0	0.024	0.022	33.618	0.005	0.005	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.970	0.986	32.376	0.036	0.036	0.000	0.000	0.000	0.000
207	A	219	THR	0	0.103	0.030	25.693	0.002	0.002	0.000	0.000	0.000	0.000
208	A	220	PHE	0	-0.030	-0.021	25.915	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	221	ASP	-1	-0.833	-0.900	29.691	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.057	-0.011	27.355	0.001	0.001	0.000	0.000	0.000	0.000
211	A	223	LYS	1	0.888	0.929	23.802	0.033	0.033	0.000	0.000	0.000	0.000
212	A	224	GLU	-1	-0.923	-0.944	29.672	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	225	ASN	0	0.003	-0.027	33.329	0.002	0.002	0.000	0.000	0.000	0.000
214	A	226	ALA	0	0.017	0.015	30.402	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	227	LYS	1	0.819	0.883	28.674	0.017	0.017	0.000	0.000	0.000	0.000
216	A	228	ARG	1	0.894	0.955	33.884	0.036	0.036	0.000	0.000	0.000	0.000
217	A	229	ALA	0	-0.017	-0.023	34.753	0.001	0.001	0.000	0.000	0.000	0.000
218	A	230	VAL	0	0.035	0.012	32.485	0.000	0.000	0.000	0.000	0.000	0.000
219	A	231	GLN	0	-0.023	0.003	35.820	0.000	0.000	0.000	0.000	0.000	0.000
220	A	232	ALA	0	-0.070	-0.035	38.830	0.002	0.002	0.000	0.000	0.000	0.000
221	A	233	GLY	0	0.006	-0.001	39.201	0.000	0.000	0.000	0.000	0.000	0.000
222	A	234	ALA	0	-0.044	-0.022	35.755	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	235	ASP	-1	-0.839	-0.929	36.239	-0.058	-0.058	0.000	0.000	0.000	0.000
224	A	236	ILE	0	-0.015	-0.008	31.080	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	237	LEU	0	0.003	0.012	29.676	0.005	0.005	0.000	0.000	0.000	0.000
226	A	238	LEU	0	-0.006	-0.008	30.060	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	239	PHE	0	0.025	-0.003	24.363	0.006	0.006	0.000	0.000	0.000	0.000
228	A	240	ASN	0	0.038	0.017	27.868	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	241	VAL	0	0.050	0.017	21.806	0.003	0.003	0.000	0.000	0.000	0.000
230	A	242	PHE	0	-0.002	-0.008	20.451	0.002	0.002	0.000	0.000	0.000	0.000
231	A	243	ALA	0	-0.051	-0.004	24.820	0.002	0.002	0.000	0.000	0.000	0.000
232	A	244	TYR	0	-0.106	-0.071	25.559	0.013	0.013	0.000	0.000	0.000	0.000
233	A	245	GLY	0	0.033	0.006	21.713	0.005	0.005	0.000	0.000	0.000	0.000
234	A	246	LEU	0	-0.005	-0.016	16.709	0.015	0.015	0.000	0.000	0.000	0.000
235	A	247	ASP	-1	-0.865	-0.929	16.574	-0.131	-0.131	0.000	0.000	0.000	0.000
236	A	248	VAL	0	-0.004	0.000	18.285	0.027	0.027	0.000	0.000	0.000	0.000
237	A	249	LEU	0	-0.035	-0.020	20.396	0.015	0.015	0.000	0.000	0.000	0.000
238	A	250	GLN	0	0.025	0.002	13.782	-0.043	-0.043	0.000	0.000	0.000	0.000
239	A	251	SER	0	0.021	0.021	19.197	0.028	0.028	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.075	-0.046	21.213	0.019	0.019	0.000	0.000	0.000	0.000
241	A	253	ALA	0	0.004	-0.004	20.685	0.012	0.012	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.834	-0.916	16.734	-0.074	-0.074	0.000	0.000	0.000	0.000
243	A	255	ASP	-1	-0.819	-0.881	21.373	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	256	ASP	-1	-0.871	-0.929	24.933	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	257	GLU	-1	-0.873	-0.909	26.985	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	258	ILE	0	-0.088	-0.051	27.140	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	259	PRO	0	-0.022	-0.008	28.329	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	260	VAL	0	-0.012	-0.005	29.648	0.001	0.001	0.000	0.000	0.000	0.000
249	A	261	PRO	0	0.002	-0.002	28.023	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	262	ILE	0	0.005	0.009	24.535	0.007	0.007	0.000	0.000	0.000	0.000
251	A	263	MET	0	-0.039	-0.015	26.806	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	264	ALA	0	0.021	0.008	24.661	0.008	0.008	0.000	0.000	0.000	0.000
253	A	265	HIS	0	0.037	0.014	26.737	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	266	PRO	0	0.008	0.000	26.681	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	267	ALA	0	0.034	0.038	27.741	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	268	VAL	0	0.000	-0.016	27.711	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	269	SER	0	0.003	-0.010	24.314	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	270	GLY	0	0.012	0.011	25.330	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	271	ALA	0	-0.046	-0.025	27.064	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	272	TYR	0	-0.005	0.001	21.025	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	273	SER	0	-0.018	-0.017	23.311	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	274	ALA	0	-0.005	0.013	24.565	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	275	SER	0	-0.016	0.006	26.191	0.005	0.005	0.000	0.000	0.000	0.000
264	A	276	LYS	1	0.992	0.982	25.544	0.184	0.184	0.000	0.000	0.000	0.000
265	A	277	LEU	0	-0.025	-0.009	25.172	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	278	TYR	0	-0.012	-0.012	22.929	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	279	GLY	0	0.036	0.019	21.815	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	280	VAL	0	0.005	-0.002	16.930	-0.032	-0.032	0.000	0.000	0.000	0.000
269	A	281	SER	0	-0.032	-0.029	18.271	0.054	0.054	0.000	0.000	0.000	0.000
270	A	282	SER	0	0.081	0.023	19.973	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	283	PRO	0	0.008	-0.004	19.750	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	284	LEU	0	0.018	0.040	13.399	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	285	LEU	0	-0.026	-0.010	17.139	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	286	LEU	0	0.000	-0.019	19.236	0.017	0.017	0.000	0.000	0.000	0.000
275	A	287	GLY	0	0.060	0.039	20.114	0.031	0.031	0.000	0.000	0.000	0.000
276	A	288	LYS	1	0.810	0.896	11.963	1.071	1.071	0.000	0.000	0.000	0.000
277	A	289	LEU	0	-0.003	-0.011	12.741	0.005	0.005	0.000	0.000	0.000	0.000
278	A	290	LEU	0	-0.029	-0.002	15.964	0.041	0.041	0.000	0.000	0.000	0.000
279	A	291	ARG	1	0.786	0.893	17.750	0.408	0.408	0.000	0.000	0.000	0.000
280	A	292	TYR	0	0.007	-0.011	10.807	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	293	ALA	0	0.022	0.009	15.398	0.040	0.040	0.000	0.000	0.000	0.000
282	A	294	GLY	0	0.057	0.023	17.217	0.045	0.045	0.000	0.000	0.000	0.000
283	A	295	ALA	0	-0.064	-0.019	20.189	0.027	0.027	0.000	0.000	0.000	0.000
284	A	296	ASP	-1	-0.725	-0.861	22.785	-0.160	-0.160	0.000	0.000	0.000	0.000
285	A	297	PHE	0	-0.022	-0.013	25.333	0.000	0.000	0.000	0.000	0.000	0.000
286	A	298	SER	0	0.005	-0.005	23.794	0.003	0.003	0.000	0.000	0.000	0.000
287	A	299	LEU	0	-0.022	-0.006	26.107	0.005	0.005	0.000	0.000	0.000	0.000
288	A	300	PHE	0	0.016	0.000	26.704	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	301	PRO	0	-0.004	-0.006	28.699	0.011	0.011	0.000	0.000	0.000	0.000
290	A	302	SER	0	0.035	0.029	30.661	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	303	PRO	0	-0.098	-0.031	32.117	0.000	0.000	0.000	0.000	0.000	0.000
292	A	304	TYR	0	0.034	-0.027	33.995	0.004	0.004	0.000	0.000	0.000	0.000
293	A	305	GLY	0	0.047	0.015	37.663	0.002	0.002	0.000	0.000	0.000	0.000
294	A	306	SER	0	-0.036	-0.013	39.878	0.003	0.003	0.000	0.000	0.000	0.000
295	A	307	VAL	0	-0.038	-0.028	39.182	0.002	0.002	0.000	0.000	0.000	0.000
296	A	308	ALA	0	-0.026	-0.003	40.449	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	309	LEU	0	0.018	0.012	35.337	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.839	-0.919	34.267	-0.141	-0.141	0.000	0.000	0.000	0.000
299	A	311	LYS	1	0.848	0.930	30.467	0.176	0.176	0.000	0.000	0.000	0.000
300	A	312	GLU	-1	-0.834	-0.934	27.075	-0.243	-0.243	0.000	0.000	0.000	0.000
301	A	313	GLU	-1	-0.922	-0.973	24.624	-0.322	-0.322	0.000	0.000	0.000	0.000
302	A	314	ALA	0	-0.037	-0.030	25.482	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	315	LEU	0	0.062	0.027	26.765	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	316	ALA	0	0.008	0.014	22.132	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	317	ILE	0	-0.032	-0.017	21.927	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	318	SER	0	-0.012	-0.017	22.245	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	319	LYS	1	0.902	0.958	17.167	0.544	0.544	0.000	0.000	0.000	0.000
308	A	320	TYR	0	-0.052	-0.054	15.251	0.011	0.011	0.000	0.000	0.000	0.000
309	A	321	LEU	0	-0.058	-0.008	18.779	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	322	THR	0	-0.022	-0.024	21.369	0.019	0.019	0.000	0.000	0.000	0.000
311	A	323	GLU	-1	-0.835	-0.888	15.363	-0.608	-0.608	0.000	0.000	0.000	0.000
312	A	324	ASP	-1	-0.854	-0.927	18.863	-0.252	-0.252	0.000	0.000	0.000	0.000
313	A	325	ASP	-1	-0.781	-0.895	13.131	-0.656	-0.656	0.000	0.000	0.000	0.000
314	A	326	ALA	0	-0.034	-0.012	15.152	0.035	0.035	0.000	0.000	0.000	0.000
315	A	327	SER	0	-0.046	-0.024	12.570	0.051	0.051	0.000	0.000	0.000	0.000
316	A	328	PHE	0	-0.019	-0.005	11.662	0.014	0.014	0.000	0.000	0.000	0.000
317	A	329	LYS	1	0.920	0.968	17.399	0.111	0.111	0.000	0.000	0.000	0.000
318	A	330	LYS	1	0.873	0.936	20.347	0.214	0.214	0.000	0.000	0.000	0.000
319	A	331	SER	0	0.015	-0.009	22.078	0.017	0.017	0.000	0.000	0.000	0.000
320	A	332	PHE	0	-0.004	-0.002	23.922	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	333	SER	0	0.028	0.022	26.311	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	334	VAL	0	-0.004	-0.010	27.969	0.015	0.015	0.000	0.000	0.000	0.000
323	A	335	PRO	0	0.058	0.049	30.777	0.000	0.000	0.000	0.000	0.000	0.000
324	A	336	SER	0	-0.036	-0.035	31.958	0.016	0.016	0.000	0.000	0.000	0.000
325	A	337	ALA	0	-0.026	-0.019	34.307	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	338	GLY	0	0.020	0.016	37.384	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	339	ILE	0	-0.009	0.007	35.934	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	340	HIS	0	0.022	0.013	40.523	0.004	0.004	0.000	0.000	0.000	0.000
329	A	341	PRO	0	0.046	0.007	43.180	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	342	GLY	0	0.051	0.023	44.528	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	343	PHE	0	-0.035	-0.020	40.153	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	344	VAL	0	0.000	0.007	40.036	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	345	PRO	0	0.023	0.007	39.495	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	346	PHE	0	-0.013	-0.014	38.346	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	347	ILE	0	0.018	0.016	34.630	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	348	VAL	0	0.012	0.004	34.571	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	349	ARG	1	0.726	0.844	34.939	0.129	0.129	0.000	0.000	0.000	0.000
338	A	350	ASP	-1	-0.799	-0.842	32.644	-0.156	-0.156	0.000	0.000	0.000	0.000
339	A	351	PHE	0	-0.056	-0.050	28.664	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	352	GLY	0	0.030	0.042	30.319	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	353	LYS	1	0.850	0.886	32.509	0.112	0.112	0.000	0.000	0.000	0.000
342	A	354	ASP	-1	-0.857	-0.899	29.492	-0.131	-0.131	0.000	0.000	0.000	0.000
343	A	355	VAL	0	-0.034	-0.011	29.782	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	356	VAL	0	0.000	-0.005	31.422	0.012	0.012	0.000	0.000	0.000	0.000
345	A	357	ILE	0	0.012	-0.004	33.863	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	358	ASN	0	0.005	-0.025	34.577	0.014	0.014	0.000	0.000	0.000	0.000
347	A	359	ALA	0	0.015	0.009	37.101	0.000	0.000	0.000	0.000	0.000	0.000
348	A	360	GLY	0	0.015	0.001	39.209	0.002	0.002	0.000	0.000	0.000	0.000
349	A	361	GLY	0	0.013	-0.004	40.079	0.004	0.004	0.000	0.000	0.000	0.000
350	A	362	GLY	0	-0.012	-0.026	43.127	0.005	0.005	0.000	0.000	0.000	0.000
351	A	363	ILE	0	0.042	0.030	44.044	0.003	0.003	0.000	0.000	0.000	0.000
352	A	364	HIS	0	-0.069	-0.049	44.945	0.006	0.006	0.000	0.000	0.000	0.000
353	A	365	GLY	0	-0.057	-0.016	48.544	0.003	0.003	0.000	0.000	0.000	0.000
354	A	366	HIS	0	0.000	0.016	50.030	0.002	0.002	0.000	0.000	0.000	0.000
355	A	367	PRO	0	0.034	0.019	51.731	0.002	0.002	0.000	0.000	0.000	0.000
356	A	368	ASN	0	-0.055	-0.027	54.388	0.001	0.001	0.000	0.000	0.000	0.000
357	A	369	GLY	0	0.051	0.028	52.708	0.001	0.001	0.000	0.000	0.000	0.000
358	A	370	ALA	0	0.014	-0.009	47.781	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	371	GLN	0	-0.027	-0.030	48.822	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	372	GLY	0	0.023	0.015	50.644	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	373	GLY	0	0.026	0.005	48.496	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	374	GLY	0	-0.033	-0.019	45.865	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	375	LYS	1	0.971	0.992	46.549	0.049	0.049	0.000	0.000	0.000	0.000
364	A	376	ALA	0	0.018	0.029	48.663	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	377	PHE	0	0.008	-0.011	41.700	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	378	ARG	1	0.892	0.948	43.196	0.067	0.067	0.000	0.000	0.000	0.000
367	A	379	THR	0	0.007	0.002	45.360	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	380	ALA	0	0.009	0.002	45.026	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	381	ILE	0	-0.050	-0.019	40.325	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	382	ASP	-1	-0.860	-0.942	42.821	-0.075	-0.075	0.000	0.000	0.000	0.000
371	A	383	ALA	0	-0.024	0.001	44.897	0.001	0.001	0.000	0.000	0.000	0.000
372	A	384	THR	0	0.022	-0.008	40.654	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	385	LEU	0	-0.058	-0.018	38.621	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	386	GLN	0	-0.047	-0.011	42.208	0.005	0.005	0.000	0.000	0.000	0.000
375	A	387	ASN	0	-0.055	-0.034	41.865	0.004	0.004	0.000	0.000	0.000	0.000
376	A	388	LYS	1	0.884	0.948	45.242	0.062	0.062	0.000	0.000	0.000	0.000
377	A	389	PRO	0	0.017	0.007	47.705	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	390	LEU	0	0.018	-0.004	45.527	0.002	0.002	0.000	0.000	0.000	0.000
379	A	391	HIS	0	-0.052	-0.033	49.555	0.000	0.000	0.000	0.000	0.000	0.000
380	A	392	GLU	-1	-0.912	-0.944	52.548	-0.059	-0.059	0.000	0.000	0.000	0.000
381	A	393	VAL	0	-0.055	-0.022	50.159	0.002	0.002	0.000	0.000	0.000	0.000
382	A	394	ASP	-1	-0.951	-0.965	53.593	-0.046	-0.046	0.000	0.000	0.000	0.000
383	A	395	ASP	-1	-0.766	-0.887	52.349	-0.056	-0.056	0.000	0.000	0.000	0.000
384	A	396	ILE	0	0.026	0.013	55.226	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	397	ASN	0	-0.060	-0.030	52.514	0.000	0.000	0.000	0.000	0.000	0.000
386	A	398	LEU	0	0.054	0.020	48.517	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	399	HIS	0	0.025	0.024	51.737	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	400	SER	0	-0.013	-0.032	54.401	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	401	ALA	0	-0.026	-0.014	49.515	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	402	LEU	0	-0.008	-0.008	48.552	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	403	GLN	0	-0.072	-0.021	51.423	0.000	0.000	0.000	0.000	0.000	0.000
392	A	404	ILE	0	-0.037	-0.022	52.235	0.001	0.001	0.000	0.000	0.000	0.000
393	A	405	TRP	0	-0.057	-0.026	47.815	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	406	GLY	0	0.008	0.019	48.977	-0.003	-0.003	0.000	0.000	0.000	0.000

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