FMO DATABASE

FMODB ID: 1733Z

Calculation Name: 5AMS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AMS

Chain ID: A

ChEMBL ID:

UniProt ID: P35184

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	392
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6579059.477331
FMO2-HF: Nuclear repulsion	6426838.310113
FMO2-HF: Total energy	-152221.167217
FMO2-MP2: Total energy	-152657.672355

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:22:GLU)

Summations of interaction energy for fragment #1(A:22:GLU)

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.
134.819	129.994	32.39	-13.764	-13.802	0.138

Interaction energy analysis for fragmet #1(A:22:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.876 / q_NPA : -0.940

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	24	GLU	-1	-0.909	-0.957	3.979	30.393	31.761	-0.001	-0.559	-0.808	-0.001
4	A	25	GLN	0	-0.103	-0.053	6.707	-4.074	-4.074	0.000	0.000	0.000	0.000
5	A	26	ASP	-1	-0.792	-0.879	8.364	24.437	24.437	0.000	0.000	0.000	0.000
6	A	27	VAL	0	-0.048	-0.034	8.037	-0.982	-0.982	0.000	0.000	0.000	0.000
7	A	28	PRO	0	-0.034	-0.019	11.258	0.020	0.020	0.000	0.000	0.000	0.000
8	A	29	VAL	0	-0.080	-0.029	14.716	-0.189	-0.189	0.000	0.000	0.000	0.000
9	A	30	ASP	-1	-0.904	-0.957	17.259	14.172	14.172	0.000	0.000	0.000	0.000
10	A	31	ILE	0	-0.025	-0.003	21.088	0.229	0.229	0.000	0.000	0.000	0.000
11	A	32	GLU	-1	-0.996	-0.999	23.874	11.423	11.423	0.000	0.000	0.000	0.000
12	A	33	GLY	0	-0.005	-0.009	26.067	-0.221	-0.221	0.000	0.000	0.000	0.000
13	A	34	GLU	-1	-1.021	-0.998	29.424	9.107	9.107	0.000	0.000	0.000	0.000
14	A	53	MET	0	-0.041	-0.039	40.276	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	54	SER	0	-0.024	0.003	38.554	0.107	0.107	0.000	0.000	0.000	0.000
16	A	55	ASN	0	0.014	0.009	37.814	0.135	0.135	0.000	0.000	0.000	0.000
17	A	56	ASN	0	-0.005	-0.031	32.898	-0.214	-0.214	0.000	0.000	0.000	0.000
18	A	57	SER	0	-0.006	0.013	37.340	0.109	0.109	0.000	0.000	0.000	0.000
19	A	58	LEU	0	-0.077	-0.020	38.506	-0.202	-0.202	0.000	0.000	0.000	0.000
20	A	59	THR	0	-0.039	-0.056	40.395	-0.300	-0.300	0.000	0.000	0.000	0.000
21	A	60	TYR	0	-0.035	-0.008	40.934	0.165	0.165	0.000	0.000	0.000	0.000
22	A	61	PHE	0	-0.029	-0.041	42.266	-0.226	-0.226	0.000	0.000	0.000	0.000
23	A	62	ASP	-1	-0.842	-0.916	43.282	6.890	6.890	0.000	0.000	0.000	0.000
24	A	63	LYS	1	0.875	0.952	45.633	-6.481	-6.481	0.000	0.000	0.000	0.000
25	A	64	HIS	1	0.749	0.870	42.791	-7.464	-7.464	0.000	0.000	0.000	0.000
26	A	65	THR	0	-0.039	-0.020	45.887	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	66	ASP	-1	-0.858	-0.923	43.882	7.117	7.117	0.000	0.000	0.000	0.000
28	A	67	SER	0	0.005	-0.002	39.218	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	68	VAL	0	-0.131	-0.038	38.245	-0.137	-0.137	0.000	0.000	0.000	0.000
30	A	69	PHE	0	0.046	0.023	36.758	0.229	0.229	0.000	0.000	0.000	0.000
31	A	70	ALA	0	0.011	0.032	35.520	0.285	0.285	0.000	0.000	0.000	0.000
32	A	71	ILE	0	-0.010	-0.022	33.606	-0.294	-0.294	0.000	0.000	0.000	0.000
33	A	72	GLY	0	0.030	0.035	34.715	0.258	0.258	0.000	0.000	0.000	0.000
34	A	73	HIS	0	-0.007	-0.033	35.568	-0.295	-0.295	0.000	0.000	0.000	0.000
35	A	74	HIS	0	-0.016	0.028	36.949	0.224	0.224	0.000	0.000	0.000	0.000
36	A	75	PRO	0	0.043	0.043	36.529	0.097	0.097	0.000	0.000	0.000	0.000
37	A	76	ASN	0	-0.040	-0.029	37.368	0.041	0.041	0.000	0.000	0.000	0.000
38	A	77	LEU	0	-0.015	-0.007	40.162	-0.105	-0.105	0.000	0.000	0.000	0.000
39	A	78	PRO	0	-0.001	0.008	40.522	0.163	0.163	0.000	0.000	0.000	0.000
40	A	79	LEU	0	-0.065	-0.044	41.407	-0.170	-0.170	0.000	0.000	0.000	0.000
41	A	80	VAL	0	0.028	0.014	38.213	0.211	0.211	0.000	0.000	0.000	0.000
42	A	81	CYS	0	-0.030	-0.043	39.445	-0.318	-0.318	0.000	0.000	0.000	0.000
43	A	82	THR	0	-0.006	0.025	38.853	0.147	0.147	0.000	0.000	0.000	0.000
44	A	83	GLY	0	0.087	0.015	39.810	-0.250	-0.250	0.000	0.000	0.000	0.000
45	A	84	GLY	0	-0.055	-0.041	40.934	0.111	0.111	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.121	0.048	42.442	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	86	ASP	-1	-0.799	-0.871	43.656	6.918	6.918	0.000	0.000	0.000	0.000
48	A	87	ASN	0	-0.017	0.009	46.070	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	88	LEU	0	-0.068	-0.039	46.152	-0.189	-0.189	0.000	0.000	0.000	0.000
50	A	89	ALA	0	0.054	0.030	44.097	0.195	0.195	0.000	0.000	0.000	0.000
51	A	90	HIS	0	-0.017	0.012	44.336	-0.263	-0.263	0.000	0.000	0.000	0.000
52	A	91	LEU	0	0.045	0.019	43.942	0.192	0.192	0.000	0.000	0.000	0.000
53	A	92	TRP	0	-0.031	-0.039	39.552	-0.192	-0.192	0.000	0.000	0.000	0.000
54	A	93	THR	0	-0.015	-0.001	43.334	0.087	0.087	0.000	0.000	0.000	0.000
55	A	94	SER	0	0.039	0.023	38.976	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	95	HIS	0	-0.012	-0.014	40.828	0.174	0.174	0.000	0.000	0.000	0.000
57	A	96	SER	0	-0.063	-0.037	42.689	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	97	GLN	0	0.052	0.051	42.164	0.271	0.271	0.000	0.000	0.000	0.000
59	A	98	PRO	0	-0.016	-0.014	45.560	-0.118	-0.118	0.000	0.000	0.000	0.000
60	A	99	PRO	0	0.040	0.036	43.243	-0.094	-0.094	0.000	0.000	0.000	0.000
61	A	100	LYS	1	0.879	0.947	45.768	-6.424	-6.424	0.000	0.000	0.000	0.000
62	A	101	PHE	0	-0.015	-0.011	47.588	0.065	0.065	0.000	0.000	0.000	0.000
63	A	102	ALA	0	-0.049	-0.046	47.580	-0.167	-0.167	0.000	0.000	0.000	0.000
64	A	103	GLY	0	-0.007	0.011	49.601	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	104	THR	0	-0.028	-0.031	48.760	0.089	0.089	0.000	0.000	0.000	0.000
66	A	105	LEU	0	-0.040	-0.007	45.504	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	106	THR	0	-0.015	-0.023	48.936	0.004	0.004	0.000	0.000	0.000	0.000
68	A	107	GLY	0	0.031	0.007	51.186	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	108	TYR	0	-0.024	-0.027	45.640	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	109	GLY	0	-0.085	-0.044	48.341	-0.143	-0.143	0.000	0.000	0.000	0.000
71	A	110	GLU	-1	-0.816	-0.890	44.921	7.194	7.194	0.000	0.000	0.000	0.000
72	A	111	SER	0	0.007	-0.020	41.745	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	112	VAL	0	-0.124	-0.041	41.091	0.122	0.122	0.000	0.000	0.000	0.000
74	A	113	ILE	0	0.061	0.023	37.295	0.088	0.088	0.000	0.000	0.000	0.000
75	A	114	SER	0	-0.064	-0.048	36.246	0.258	0.258	0.000	0.000	0.000	0.000
76	A	115	CYS	0	-0.002	0.013	37.321	-0.350	-0.350	0.000	0.000	0.000	0.000
77	A	116	SER	0	0.028	0.019	36.128	0.350	0.350	0.000	0.000	0.000	0.000
78	A	117	PHE	0	0.012	0.000	37.515	-0.302	-0.302	0.000	0.000	0.000	0.000
79	A	118	THR	0	-0.036	-0.031	37.777	0.208	0.208	0.000	0.000	0.000	0.000
80	A	119	SER	0	0.062	0.010	36.231	-0.140	-0.140	0.000	0.000	0.000	0.000
81	A	120	GLU	-1	-0.809	-0.885	37.648	7.874	7.874	0.000	0.000	0.000	0.000
82	A	121	GLY	0	-0.010	-0.003	40.697	-0.135	-0.135	0.000	0.000	0.000	0.000
83	A	122	GLY	0	-0.039	-0.027	41.996	-0.172	-0.172	0.000	0.000	0.000	0.000
84	A	123	PHE	0	-0.022	-0.019	43.730	-0.207	-0.207	0.000	0.000	0.000	0.000
85	A	124	LEU	0	-0.048	-0.017	41.360	0.173	0.173	0.000	0.000	0.000	0.000
86	A	125	VAL	0	0.033	0.022	40.152	-0.202	-0.202	0.000	0.000	0.000	0.000
87	A	126	THR	0	-0.064	-0.033	40.884	0.057	0.057	0.000	0.000	0.000	0.000
88	A	127	ALA	0	0.057	0.028	39.871	-0.147	-0.147	0.000	0.000	0.000	0.000
89	A	128	ASP	-1	-0.714	-0.835	40.894	7.172	7.172	0.000	0.000	0.000	0.000
90	A	129	MET	0	0.053	0.025	40.203	0.053	0.053	0.000	0.000	0.000	0.000
91	A	130	SER	0	-0.071	-0.042	42.561	-0.142	-0.142	0.000	0.000	0.000	0.000
92	A	131	GLY	0	0.038	0.023	43.660	-0.137	-0.137	0.000	0.000	0.000	0.000
93	A	132	LYS	1	0.813	0.933	44.712	-6.487	-6.487	0.000	0.000	0.000	0.000
94	A	133	VAL	0	0.019	0.004	42.676	0.194	0.194	0.000	0.000	0.000	0.000
95	A	134	LEU	0	-0.051	-0.041	44.800	-0.228	-0.228	0.000	0.000	0.000	0.000
96	A	135	VAL	0	-0.007	0.010	44.999	0.197	0.197	0.000	0.000	0.000	0.000
97	A	136	HIS	0	0.035	0.027	46.240	-0.342	-0.342	0.000	0.000	0.000	0.000
98	A	137	MET	0	0.005	0.007	46.846	0.096	0.096	0.000	0.000	0.000	0.000
99	A	138	GLY	0	-0.008	-0.003	47.848	-0.108	-0.108	0.000	0.000	0.000	0.000
100	A	139	GLN	0	-0.010	-0.022	48.739	-0.260	-0.260	0.000	0.000	0.000	0.000
101	A	140	LYS	1	0.870	0.906	51.810	-5.547	-5.547	0.000	0.000	0.000	0.000
102	A	141	GLY	0	0.018	0.001	50.835	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	142	GLY	0	0.060	0.045	47.744	0.116	0.116	0.000	0.000	0.000	0.000
104	A	143	ALA	0	-0.042	0.009	48.035	0.081	0.081	0.000	0.000	0.000	0.000
105	A	144	GLN	0	-0.005	-0.018	50.279	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	145	TRP	0	0.051	0.024	44.560	0.077	0.077	0.000	0.000	0.000	0.000
107	A	146	LYS	1	0.907	0.948	50.288	-5.754	-5.754	0.000	0.000	0.000	0.000
108	A	147	LEU	0	0.007	0.020	50.255	0.085	0.085	0.000	0.000	0.000	0.000
109	A	148	ALA	0	-0.061	-0.025	49.883	-0.130	-0.130	0.000	0.000	0.000	0.000
110	A	149	SER	0	-0.018	-0.032	49.484	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	150	GLN	0	-0.027	-0.020	48.664	0.134	0.134	0.000	0.000	0.000	0.000
112	A	151	MET	0	-0.055	-0.002	44.011	-0.113	-0.113	0.000	0.000	0.000	0.000
113	A	152	GLN	0	-0.056	-0.046	47.637	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	153	GLU	-1	-0.901	-0.953	45.241	6.640	6.640	0.000	0.000	0.000	0.000
115	A	154	VAL	0	-0.040	-0.002	41.888	0.038	0.038	0.000	0.000	0.000	0.000
116	A	155	GLU	-1	-0.917	-0.958	44.608	6.648	6.648	0.000	0.000	0.000	0.000
117	A	156	GLU	-1	-0.900	-0.962	39.777	7.979	7.979	0.000	0.000	0.000	0.000
118	A	157	ILE	0	-0.097	-0.034	38.187	0.139	0.139	0.000	0.000	0.000	0.000
119	A	158	VAL	0	0.025	0.015	33.561	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	159	TRP	0	-0.004	-0.001	32.837	0.275	0.275	0.000	0.000	0.000	0.000
121	A	160	LEU	0	-0.009	-0.012	34.811	-0.190	-0.190	0.000	0.000	0.000	0.000
122	A	161	LYS	1	0.840	0.933	27.371	-11.474	-11.474	0.000	0.000	0.000	0.000
123	A	162	THR	0	-0.002	-0.041	34.191	-0.166	-0.166	0.000	0.000	0.000	0.000
124	A	163	HIS	0	-0.002	0.008	32.520	0.244	0.244	0.000	0.000	0.000	0.000
125	A	164	PRO	0	0.014	0.022	29.642	-0.231	-0.231	0.000	0.000	0.000	0.000
126	A	165	THR	0	-0.066	-0.040	31.372	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	166	ILE	0	-0.028	-0.015	34.133	-0.293	-0.293	0.000	0.000	0.000	0.000
128	A	167	ALA	0	0.058	0.025	36.974	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	168	ARG	1	0.778	0.891	40.083	-7.226	-7.226	0.000	0.000	0.000	0.000
130	A	169	THR	0	0.036	0.021	37.682	-0.160	-0.160	0.000	0.000	0.000	0.000
131	A	170	PHE	0	-0.026	-0.008	37.251	0.189	0.189	0.000	0.000	0.000	0.000
132	A	171	ALA	0	0.021	0.002	35.029	-0.133	-0.133	0.000	0.000	0.000	0.000
133	A	172	PHE	0	-0.008	-0.009	36.092	0.137	0.137	0.000	0.000	0.000	0.000
134	A	173	GLY	0	0.053	0.029	35.382	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	174	ALA	0	0.009	0.013	36.411	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	175	THR	0	0.083	0.033	37.525	0.206	0.206	0.000	0.000	0.000	0.000
137	A	176	ASP	-1	-0.851	-0.889	39.144	7.874	7.874	0.000	0.000	0.000	0.000
138	A	177	GLY	0	0.014	0.013	36.561	0.010	0.010	0.000	0.000	0.000	0.000
139	A	178	SER	0	-0.079	-0.076	37.197	0.134	0.134	0.000	0.000	0.000	0.000
140	A	179	VAL	0	-0.011	-0.018	34.640	0.148	0.148	0.000	0.000	0.000	0.000
141	A	180	TRP	0	0.007	0.001	37.587	-0.303	-0.303	0.000	0.000	0.000	0.000
142	A	181	CYS	0	-0.086	-0.045	37.305	0.248	0.248	0.000	0.000	0.000	0.000
143	A	182	TYR	0	0.054	0.022	39.677	-0.282	-0.282	0.000	0.000	0.000	0.000
144	A	183	GLN	0	0.008	0.004	41.139	0.380	0.380	0.000	0.000	0.000	0.000
145	A	184	ILE	0	-0.046	-0.013	43.053	-0.179	-0.179	0.000	0.000	0.000	0.000
146	A	185	ASN	0	-0.007	-0.010	45.838	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	186	GLU	-1	-0.864	-0.952	47.799	6.868	6.868	0.000	0.000	0.000	0.000
148	A	187	GLN	0	-0.091	-0.035	49.041	0.010	0.010	0.000	0.000	0.000	0.000
149	A	188	ASP	-1	-0.851	-0.931	52.681	6.083	6.083	0.000	0.000	0.000	0.000
150	A	189	GLY	0	0.034	0.019	49.244	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	190	SER	0	-0.082	-0.040	49.979	0.062	0.062	0.000	0.000	0.000	0.000
152	A	191	LEU	0	-0.002	-0.013	45.805	0.122	0.122	0.000	0.000	0.000	0.000
153	A	192	GLU	-1	-0.877	-0.934	46.399	6.709	6.709	0.000	0.000	0.000	0.000
154	A	193	GLN	0	0.009	0.007	44.765	0.175	0.175	0.000	0.000	0.000	0.000
155	A	194	LEU	0	-0.080	-0.046	40.328	-0.089	-0.089	0.000	0.000	0.000	0.000
156	A	195	MET	0	-0.038	-0.012	36.879	0.050	0.050	0.000	0.000	0.000	0.000
157	A	196	SER	0	0.000	-0.019	41.970	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	197	GLY	0	0.006	0.010	39.265	-0.135	-0.135	0.000	0.000	0.000	0.000
159	A	198	PHE	0	0.003	0.008	39.080	0.182	0.182	0.000	0.000	0.000	0.000
160	A	199	VAL	0	-0.078	-0.035	35.267	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	200	HIS	0	-0.039	0.003	31.059	0.064	0.064	0.000	0.000	0.000	0.000
162	A	201	GLN	0	-0.029	-0.018	35.576	-0.310	-0.310	0.000	0.000	0.000	0.000
163	A	202	GLN	0	-0.044	-0.009	33.932	-0.401	-0.401	0.000	0.000	0.000	0.000
164	A	203	ASP	-1	-0.772	-0.888	34.744	8.779	8.779	0.000	0.000	0.000	0.000
165	A	204	CYS	0	-0.113	-0.013	32.693	0.397	0.397	0.000	0.000	0.000	0.000
166	A	205	SER	0	0.032	-0.018	29.328	-0.247	-0.247	0.000	0.000	0.000	0.000
167	A	206	MET	0	0.007	0.007	27.016	0.014	0.014	0.000	0.000	0.000	0.000
168	A	207	GLY	0	0.039	-0.003	29.112	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	208	GLU	-1	-0.859	-0.911	25.144	12.451	12.451	0.000	0.000	0.000	0.000
170	A	209	PHE	0	0.008	0.000	28.369	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	210	ILE	0	-0.004	-0.012	25.577	0.497	0.497	0.000	0.000	0.000	0.000
172	A	211	ASN	0	-0.035	-0.018	26.880	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	212	THR	0	0.034	0.029	28.234	-0.278	-0.278	0.000	0.000	0.000	0.000
174	A	213	ASP	-1	-0.790	-0.903	27.554	11.717	11.717	0.000	0.000	0.000	0.000
175	A	214	LYS	1	0.746	0.863	25.963	-12.542	-12.542	0.000	0.000	0.000	0.000
176	A	215	GLY	0	0.011	0.006	31.514	-0.239	-0.239	0.000	0.000	0.000	0.000
177	A	216	GLU	-1	-0.914	-0.967	34.881	8.082	8.082	0.000	0.000	0.000	0.000
178	A	217	ASN	0	-0.057	-0.030	37.816	-0.291	-0.291	0.000	0.000	0.000	0.000
179	A	218	THR	0	-0.052	-0.027	32.703	-0.181	-0.181	0.000	0.000	0.000	0.000
180	A	219	LEU	0	0.007	0.019	34.086	0.258	0.258	0.000	0.000	0.000	0.000
181	A	220	GLU	-1	-0.891	-0.936	30.353	10.640	10.640	0.000	0.000	0.000	0.000
182	A	221	LEU	0	0.008	-0.004	30.742	0.133	0.133	0.000	0.000	0.000	0.000
183	A	222	VAL	0	-0.014	-0.006	25.594	-0.077	-0.077	0.000	0.000	0.000	0.000
184	A	223	THR	0	0.016	-0.007	28.849	0.014	0.014	0.000	0.000	0.000	0.000
185	A	224	CYS	0	-0.022	-0.013	26.862	0.299	0.299	0.000	0.000	0.000	0.000
186	A	225	SER	0	-0.022	-0.022	28.940	-0.364	-0.364	0.000	0.000	0.000	0.000
187	A	226	LEU	0	0.048	0.022	29.513	0.430	0.430	0.000	0.000	0.000	0.000
188	A	227	ASP	-1	-0.797	-0.858	31.301	9.974	9.974	0.000	0.000	0.000	0.000
189	A	228	SER	0	-0.015	-0.035	27.478	0.143	0.143	0.000	0.000	0.000	0.000
190	A	229	THR	0	-0.078	-0.052	27.902	0.304	0.304	0.000	0.000	0.000	0.000
191	A	230	ILE	0	-0.005	-0.010	23.897	0.057	0.057	0.000	0.000	0.000	0.000
192	A	231	VAL	0	-0.025	-0.005	28.127	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	232	ALA	0	0.003	0.024	28.393	0.082	0.082	0.000	0.000	0.000	0.000
194	A	233	TRP	0	0.023	-0.008	30.404	-0.476	-0.476	0.000	0.000	0.000	0.000
195	A	234	ASN	0	0.042	0.043	33.528	-0.095	-0.095	0.000	0.000	0.000	0.000
196	A	235	CYS	0	0.027	0.008	35.767	-0.191	-0.191	0.000	0.000	0.000	0.000
197	A	236	PHE	0	0.008	0.018	37.661	-0.175	-0.175	0.000	0.000	0.000	0.000
198	A	237	THR	0	-0.063	-0.055	39.157	-0.147	-0.147	0.000	0.000	0.000	0.000
199	A	238	GLY	0	0.046	0.017	39.357	-0.188	-0.188	0.000	0.000	0.000	0.000
200	A	239	GLN	0	-0.087	-0.033	37.674	0.180	0.180	0.000	0.000	0.000	0.000
201	A	240	GLN	0	0.048	0.016	34.357	0.356	0.356	0.000	0.000	0.000	0.000
202	A	241	LEU	0	-0.034	-0.010	31.346	-0.105	-0.105	0.000	0.000	0.000	0.000
203	A	242	PHE	0	-0.003	-0.010	25.808	0.066	0.066	0.000	0.000	0.000	0.000
204	A	243	LYS	1	0.890	0.933	30.390	-9.777	-9.777	0.000	0.000	0.000	0.000
205	A	244	ILE	0	-0.041	-0.001	23.731	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	245	THR	0	-0.020	-0.043	27.786	-0.366	-0.366	0.000	0.000	0.000	0.000
207	A	246	GLN	0	0.062	0.000	27.386	0.261	0.261	0.000	0.000	0.000	0.000
208	A	247	ALA	0	-0.063	-0.022	26.948	0.387	0.387	0.000	0.000	0.000	0.000
209	A	248	GLU	-1	-0.860	-0.912	25.149	11.704	11.704	0.000	0.000	0.000	0.000
210	A	249	ILE	0	-0.009	0.004	21.880	0.904	0.904	0.000	0.000	0.000	0.000
211	A	250	LYS	1	0.907	0.937	18.155	-17.040	-17.040	0.000	0.000	0.000	0.000
212	A	251	GLY	0	-0.018	0.009	23.840	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	252	LEU	0	-0.029	-0.025	21.187	-0.390	-0.390	0.000	0.000	0.000	0.000
214	A	253	GLU	-1	-0.825	-0.880	25.638	10.772	10.772	0.000	0.000	0.000	0.000
215	A	254	ALA	0	-0.024	-0.006	23.878	0.316	0.316	0.000	0.000	0.000	0.000
216	A	255	PRO	0	0.028	0.027	25.854	0.074	0.074	0.000	0.000	0.000	0.000
217	A	256	TRP	0	-0.039	-0.024	21.073	0.641	0.641	0.000	0.000	0.000	0.000
218	A	257	ILE	0	0.007	0.017	24.583	-0.567	-0.567	0.000	0.000	0.000	0.000
219	A	258	SER	0	0.001	0.024	22.607	-0.484	-0.484	0.000	0.000	0.000	0.000
220	A	259	LEU	0	-0.042	-0.037	22.709	0.552	0.552	0.000	0.000	0.000	0.000
221	A	260	SER	0	0.012	0.009	19.959	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	261	LEU	0	-0.014	0.002	20.677	0.664	0.664	0.000	0.000	0.000	0.000
223	A	262	ALA	0	-0.036	-0.014	17.339	0.100	0.100	0.000	0.000	0.000	0.000
224	A	263	PRO	0	0.026	0.022	18.710	-0.512	-0.512	0.000	0.000	0.000	0.000
225	A	264	GLU	-1	-0.892	-0.971	19.538	14.553	14.553	0.000	0.000	0.000	0.000
226	A	265	THR	0	-0.092	-0.077	19.389	0.044	0.044	0.000	0.000	0.000	0.000
227	A	266	LEU	0	-0.049	-0.003	14.456	0.862	0.862	0.000	0.000	0.000	0.000
228	A	267	THR	0	-0.036	-0.023	15.095	1.067	1.067	0.000	0.000	0.000	0.000
229	A	268	LYS	1	0.887	0.950	17.602	-16.090	-16.090	0.000	0.000	0.000	0.000
230	A	269	GLY	0	0.008	0.005	19.611	-0.411	-0.411	0.000	0.000	0.000	0.000
231	A	270	ASN	0	-0.034	-0.023	20.218	-1.248	-1.248	0.000	0.000	0.000	0.000
232	A	271	SER	0	0.028	0.004	21.606	0.569	0.569	0.000	0.000	0.000	0.000
233	A	272	GLY	0	0.049	0.043	23.328	-0.451	-0.451	0.000	0.000	0.000	0.000
234	A	273	VAL	0	-0.028	-0.008	16.828	0.270	0.270	0.000	0.000	0.000	0.000
235	A	274	VAL	0	0.029	0.013	20.236	-0.122	-0.122	0.000	0.000	0.000	0.000
236	A	275	ALA	0	-0.043	-0.005	16.884	0.685	0.685	0.000	0.000	0.000	0.000
237	A	276	CYS	0	-0.026	-0.018	18.681	-1.062	-1.062	0.000	0.000	0.000	0.000
238	A	277	GLY	0	0.064	0.027	19.298	1.021	1.021	0.000	0.000	0.000	0.000
239	A	278	SER	0	-0.001	-0.014	20.813	-0.513	-0.513	0.000	0.000	0.000	0.000
240	A	279	ASN	0	0.081	0.024	23.074	0.544	0.544	0.000	0.000	0.000	0.000
241	A	280	ASN	0	0.011	0.009	24.051	0.355	0.355	0.000	0.000	0.000	0.000
242	A	281	GLY	0	0.059	0.045	20.093	0.227	0.227	0.000	0.000	0.000	0.000
243	A	282	LEU	0	-0.083	-0.035	18.170	1.263	1.263	0.000	0.000	0.000	0.000
244	A	283	LEU	0	0.055	0.015	13.262	-0.588	-0.588	0.000	0.000	0.000	0.000
245	A	284	ALA	0	-0.026	-0.019	16.112	1.005	1.005	0.000	0.000	0.000	0.000
246	A	285	VAL	0	-0.008	0.006	13.781	-0.463	-0.463	0.000	0.000	0.000	0.000
247	A	286	ILE	0	0.013	-0.003	16.925	0.096	0.096	0.000	0.000	0.000	0.000
248	A	287	ASN	0	0.014	0.003	19.488	-0.480	-0.480	0.000	0.000	0.000	0.000
249	A	288	CYS	0	-0.022	-0.013	21.110	-0.598	-0.598	0.000	0.000	0.000	0.000
250	A	289	ASN	0	0.048	0.020	24.051	-0.611	-0.611	0.000	0.000	0.000	0.000
251	A	290	ASN	0	-0.114	-0.058	22.380	-0.770	-0.770	0.000	0.000	0.000	0.000
252	A	291	GLY	0	0.011	0.005	24.900	0.131	0.131	0.000	0.000	0.000	0.000
253	A	292	GLY	0	0.021	0.019	23.891	-0.073	-0.073	0.000	0.000	0.000	0.000
254	A	293	ALA	0	-0.041	-0.011	20.925	0.237	0.237	0.000	0.000	0.000	0.000
255	A	294	ILE	0	0.041	0.008	17.527	0.454	0.454	0.000	0.000	0.000	0.000
256	A	295	LEU	0	-0.068	-0.025	14.656	0.455	0.455	0.000	0.000	0.000	0.000
257	A	296	HIS	0	0.006	0.024	9.703	0.763	0.763	0.000	0.000	0.000	0.000
258	A	297	LEU	0	-0.012	-0.011	13.945	-1.581	-1.581	0.000	0.000	0.000	0.000
259	A	298	SER	0	-0.073	-0.046	12.448	0.405	0.405	0.000	0.000	0.000	0.000
260	A	299	THR	0	0.041	0.029	14.872	-0.543	-0.543	0.000	0.000	0.000	0.000
261	A	300	VAL	0	-0.043	-0.019	14.000	1.357	1.357	0.000	0.000	0.000	0.000
262	A	301	ILE	0	0.018	0.016	14.272	1.115	1.115	0.000	0.000	0.000	0.000
263	A	302	GLU	-1	-0.991	-0.987	16.959	16.070	16.070	0.000	0.000	0.000	0.000
264	A	303	LEU	0	-0.003	0.003	18.655	-0.176	-0.176	0.000	0.000	0.000	0.000
265	A	304	LYS	1	0.824	0.904	22.165	-12.472	-12.472	0.000	0.000	0.000	0.000
266	A	305	PRO	0	-0.070	-0.055	24.649	-0.215	-0.215	0.000	0.000	0.000	0.000
267	A	306	GLU	-1	-0.875	-0.931	27.725	11.341	11.341	0.000	0.000	0.000	0.000
268	A	307	GLN	0	-0.047	-0.039	22.951	-0.104	-0.104	0.000	0.000	0.000	0.000
269	A	308	ASP	-1	-0.841	-0.907	27.761	10.520	10.520	0.000	0.000	0.000	0.000
270	A	309	GLU	-1	-0.904	-0.971	26.399	11.214	11.214	0.000	0.000	0.000	0.000
271	A	310	LEU	0	-0.016	0.003	25.606	0.529	0.529	0.000	0.000	0.000	0.000
272	A	311	ASP	-1	-0.796	-0.900	24.797	12.724	12.724	0.000	0.000	0.000	0.000
273	A	312	ALA	0	0.005	-0.004	21.117	0.582	0.582	0.000	0.000	0.000	0.000
274	A	313	SER	0	-0.113	-0.083	21.136	0.754	0.754	0.000	0.000	0.000	0.000
275	A	314	ILE	0	-0.040	-0.022	17.636	0.364	0.364	0.000	0.000	0.000	0.000
276	A	315	GLU	-1	-0.789	-0.876	21.385	11.733	11.733	0.000	0.000	0.000	0.000
277	A	316	SER	0	-0.025	0.004	21.865	-0.293	-0.293	0.000	0.000	0.000	0.000
278	A	317	ILE	0	0.003	-0.005	17.371	0.976	0.976	0.000	0.000	0.000	0.000
279	A	318	SER	0	0.016	0.010	18.014	-0.813	-0.813	0.000	0.000	0.000	0.000
280	A	319	TRP	0	0.067	0.004	14.030	2.304	2.304	0.000	0.000	0.000	0.000
281	A	320	SER	0	-0.034	0.010	15.381	-1.125	-1.125	0.000	0.000	0.000	0.000
282	A	321	SER	0	0.068	0.011	16.379	1.066	1.066	0.000	0.000	0.000	0.000
283	A	322	LYS	1	0.869	0.955	18.580	-15.577	-15.577	0.000	0.000	0.000	0.000
284	A	323	PHE	0	-0.037	-0.050	13.874	0.031	0.031	0.000	0.000	0.000	0.000
285	A	324	SER	0	0.000	0.024	11.387	0.816	0.816	0.000	0.000	0.000	0.000
286	A	325	LEU	0	-0.020	-0.019	9.980	2.892	2.892	0.000	0.000	0.000	0.000
287	A	326	MET	0	-0.019	-0.015	11.614	-1.999	-1.999	0.000	0.000	0.000	0.000
288	A	327	ALA	0	0.001	0.017	13.064	1.006	1.006	0.000	0.000	0.000	0.000
289	A	328	ILE	0	-0.033	-0.008	14.488	-0.931	-0.931	0.000	0.000	0.000	0.000
290	A	329	GLY	0	0.041	0.010	16.865	0.470	0.470	0.000	0.000	0.000	0.000
291	A	330	LEU	0	0.005	-0.005	17.641	-0.136	-0.136	0.000	0.000	0.000	0.000
292	A	331	VAL	0	0.049	0.037	21.407	-0.277	-0.277	0.000	0.000	0.000	0.000
293	A	332	CYS	0	-0.034	0.008	21.181	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	333	GLY	0	0.034	0.024	23.099	-0.047	-0.047	0.000	0.000	0.000	0.000
295	A	334	GLU	-1	-0.903	-0.974	16.847	18.030	18.030	0.000	0.000	0.000	0.000
296	A	335	ILE	0	-0.042	-0.019	15.921	-0.065	-0.065	0.000	0.000	0.000	0.000
297	A	336	LEU	0	-0.004	-0.008	12.389	1.158	1.158	0.000	0.000	0.000	0.000
298	A	337	LEU	0	0.000	0.006	11.175	-0.135	-0.135	0.000	0.000	0.000	0.000
299	A	338	TYR	0	0.048	0.019	8.238	2.618	2.618	0.000	0.000	0.000	0.000
300	A	339	ASP	-1	-0.826	-0.900	5.280	41.649	41.649	0.000	0.000	0.000	0.000
301	A	340	THR	0	-0.016	-0.017	7.045	2.267	2.267	0.000	0.000	0.000	0.000
302	A	341	SER	0	-0.093	-0.050	7.022	-3.505	-3.505	0.000	0.000	0.000	0.000
303	A	342	ALA	0	-0.058	-0.026	2.833	-3.506	-1.451	0.666	-1.260	-1.461	0.013
304	A	343	TRP	0	-0.013	-0.009	4.957	-1.242	-1.181	-0.001	-0.005	-0.056	0.000
305	A	344	ARG	1	0.842	0.903	1.714	-125.613	-133.946	31.727	-11.938	-11.455	0.126
306	A	345	VAL	0	0.038	0.024	5.015	-1.598	-1.574	-0.001	-0.002	-0.022	0.000
307	A	346	ARG	1	0.865	0.932	6.545	-29.325	-29.325	0.000	0.000	0.000	0.000
308	A	347	HIS	0	-0.036	-0.026	7.787	-0.911	-0.911	0.000	0.000	0.000	0.000
309	A	348	LYS	1	0.889	0.967	11.376	-18.747	-18.747	0.000	0.000	0.000	0.000
310	A	349	PHE	0	-0.024	-0.024	13.840	-0.071	-0.071	0.000	0.000	0.000	0.000
311	A	350	VAL	0	0.039	0.027	17.498	0.123	0.123	0.000	0.000	0.000	0.000
312	A	351	LEU	0	-0.018	-0.009	20.543	-0.364	-0.364	0.000	0.000	0.000	0.000
313	A	352	GLU	-1	-0.883	-0.930	23.845	10.330	10.330	0.000	0.000	0.000	0.000
314	A	353	ASP	-1	-0.823	-0.923	26.831	10.072	10.072	0.000	0.000	0.000	0.000
315	A	354	SER	0	-0.001	-0.013	25.752	0.383	0.383	0.000	0.000	0.000	0.000
316	A	355	VAL	0	-0.095	-0.034	21.193	-0.248	-0.248	0.000	0.000	0.000	0.000
317	A	356	THR	0	0.005	-0.018	24.593	0.041	0.041	0.000	0.000	0.000	0.000
318	A	357	LYS	1	0.794	0.877	25.024	-11.081	-11.081	0.000	0.000	0.000	0.000
319	A	358	LEU	0	-0.001	0.009	18.375	0.173	0.173	0.000	0.000	0.000	0.000
320	A	359	MET	0	-0.039	-0.017	22.153	-0.287	-0.287	0.000	0.000	0.000	0.000
321	A	360	PHE	0	-0.015	0.003	14.750	0.289	0.289	0.000	0.000	0.000	0.000
322	A	361	ASP	-1	-0.771	-0.872	20.899	11.484	11.484	0.000	0.000	0.000	0.000
323	A	362	ASN	0	-0.043	-0.030	22.595	0.032	0.032	0.000	0.000	0.000	0.000
324	A	363	ASP	-1	-0.901	-0.972	19.388	15.943	15.943	0.000	0.000	0.000	0.000
325	A	364	ASP	-1	-0.770	-0.855	19.001	14.244	14.244	0.000	0.000	0.000	0.000
326	A	365	LEU	0	-0.013	0.000	16.428	0.216	0.216	0.000	0.000	0.000	0.000
327	A	366	PHE	0	-0.009	-0.019	20.045	-0.364	-0.364	0.000	0.000	0.000	0.000
328	A	367	ALA	0	0.043	0.016	21.750	0.338	0.338	0.000	0.000	0.000	0.000
329	A	368	SER	0	-0.023	0.002	23.827	-0.288	-0.288	0.000	0.000	0.000	0.000
330	A	369	CYS	0	-0.013	0.024	26.145	0.279	0.279	0.000	0.000	0.000	0.000
331	A	370	ILE	0	0.042	0.022	27.706	-0.395	-0.395	0.000	0.000	0.000	0.000
332	A	371	ASN	0	0.039	-0.008	28.858	-0.324	-0.324	0.000	0.000	0.000	0.000
333	A	372	GLY	0	-0.043	-0.010	31.499	-0.340	-0.340	0.000	0.000	0.000	0.000
334	A	373	LYS	1	0.808	0.905	29.217	-10.483	-10.483	0.000	0.000	0.000	0.000
335	A	374	VAL	0	0.012	-0.008	27.465	0.235	0.235	0.000	0.000	0.000	0.000
336	A	375	TYR	0	0.040	0.018	24.001	-0.328	-0.328	0.000	0.000	0.000	0.000
337	A	376	GLN	0	-0.037	-0.036	23.704	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	377	PHE	0	0.068	0.031	18.755	0.092	0.092	0.000	0.000	0.000	0.000
339	A	378	ASN	0	-0.002	-0.007	18.254	0.604	0.604	0.000	0.000	0.000	0.000
340	A	379	ALA	0	0.024	0.027	15.426	0.899	0.899	0.000	0.000	0.000	0.000
341	A	380	ARG	1	0.921	0.963	13.814	-18.343	-18.343	0.000	0.000	0.000	0.000
342	A	381	THR	0	-0.069	-0.058	13.204	1.465	1.465	0.000	0.000	0.000	0.000
343	A	382	GLY	0	0.091	0.055	14.831	0.487	0.487	0.000	0.000	0.000	0.000
344	A	383	GLN	0	-0.074	-0.052	16.137	-0.749	-0.749	0.000	0.000	0.000	0.000
345	A	384	GLU	-1	-0.772	-0.894	19.542	12.693	12.693	0.000	0.000	0.000	0.000
346	A	385	LYS	1	0.707	0.855	22.296	-13.572	-13.572	0.000	0.000	0.000	0.000
347	A	386	PHE	0	-0.046	-0.047	24.779	-0.659	-0.659	0.000	0.000	0.000	0.000
348	A	387	VAL	0	0.073	0.054	26.679	0.345	0.345	0.000	0.000	0.000	0.000
349	A	388	CYS	0	-0.092	-0.015	28.985	-0.356	-0.356	0.000	0.000	0.000	0.000
350	A	389	VAL	0	0.097	0.032	31.624	0.048	0.048	0.000	0.000	0.000	0.000
351	A	390	GLY	0	0.000	-0.034	34.322	-0.194	-0.194	0.000	0.000	0.000	0.000
352	A	391	HIS	0	-0.034	0.023	34.981	-0.090	-0.090	0.000	0.000	0.000	0.000
353	A	392	ASN	0	-0.069	-0.027	36.616	0.066	0.066	0.000	0.000	0.000	0.000
354	A	393	MET	0	-0.013	0.005	37.254	-0.164	-0.164	0.000	0.000	0.000	0.000
355	A	394	GLY	0	0.100	0.054	33.360	0.096	0.096	0.000	0.000	0.000	0.000
356	A	395	VAL	0	-0.060	-0.016	31.010	-0.225	-0.225	0.000	0.000	0.000	0.000
357	A	396	LEU	0	0.025	0.030	30.770	0.428	0.428	0.000	0.000	0.000	0.000
358	A	397	ASP	-1	-0.773	-0.868	30.280	10.797	10.797	0.000	0.000	0.000	0.000
359	A	398	PHE	0	-0.059	-0.043	25.000	-0.276	-0.276	0.000	0.000	0.000	0.000
360	A	399	ILE	0	-0.009	0.011	30.425	0.116	0.116	0.000	0.000	0.000	0.000
361	A	400	LEU	0	0.043	0.009	27.033	-0.064	-0.064	0.000	0.000	0.000	0.000
362	A	401	LEU	0	-0.079	-0.028	30.444	-0.172	-0.172	0.000	0.000	0.000	0.000
363	A	402	HIS	0	0.009	-0.015	28.150	-0.124	-0.124	0.000	0.000	0.000	0.000
364	A	403	PRO	0	-0.043	-0.005	32.930	-0.324	-0.324	0.000	0.000	0.000	0.000
365	A	404	VAL	0	0.007	-0.011	35.577	0.065	0.065	0.000	0.000	0.000	0.000
366	A	405	ALA	0	-0.057	-0.028	37.487	0.014	0.014	0.000	0.000	0.000	0.000
367	A	406	ASN	0	0.070	0.048	34.395	-0.229	-0.229	0.000	0.000	0.000	0.000
368	A	407	THR	0	-0.052	-0.040	38.101	0.024	0.024	0.000	0.000	0.000	0.000
369	A	408	GLY	0	-0.003	-0.011	40.010	-0.180	-0.180	0.000	0.000	0.000	0.000
370	A	409	THR	0	-0.071	-0.022	38.641	0.147	0.147	0.000	0.000	0.000	0.000
371	A	410	GLU	-1	-0.921	-0.955	32.362	9.817	9.817	0.000	0.000	0.000	0.000
372	A	411	GLN	0	-0.017	-0.018	35.366	0.243	0.243	0.000	0.000	0.000	0.000
373	A	412	LYS	1	0.924	0.972	32.843	-9.165	-9.165	0.000	0.000	0.000	0.000
374	A	413	ARG	1	0.803	0.889	24.707	-12.256	-12.256	0.000	0.000	0.000	0.000
375	A	414	LYS	1	0.836	0.906	32.015	-8.346	-8.346	0.000	0.000	0.000	0.000
376	A	415	VAL	0	0.025	0.015	29.317	0.227	0.227	0.000	0.000	0.000	0.000
377	A	416	ILE	0	-0.063	-0.027	32.204	-0.314	-0.314	0.000	0.000	0.000	0.000
378	A	417	THR	0	0.035	-0.006	32.244	0.205	0.205	0.000	0.000	0.000	0.000
379	A	418	ALA	0	0.001	0.003	33.871	-0.351	-0.351	0.000	0.000	0.000	0.000
380	A	419	GLY	0	0.051	0.025	34.854	0.253	0.253	0.000	0.000	0.000	0.000
381	A	420	ASP	-1	-0.805	-0.907	36.113	8.313	8.313	0.000	0.000	0.000	0.000
382	A	421	GLU	-1	-0.790	-0.908	37.963	8.117	8.117	0.000	0.000	0.000	0.000
383	A	422	GLY	0	-0.026	-0.005	40.354	-0.206	-0.206	0.000	0.000	0.000	0.000
384	A	423	VAL	0	-0.064	-0.052	40.420	-0.208	-0.208	0.000	0.000	0.000	0.000
385	A	424	SER	0	-0.012	-0.008	38.088	0.167	0.167	0.000	0.000	0.000	0.000
386	A	425	LEU	0	-0.045	-0.018	36.753	-0.300	-0.300	0.000	0.000	0.000	0.000
387	A	426	VAL	0	-0.004	-0.002	36.579	0.184	0.184	0.000	0.000	0.000	0.000
388	A	427	PHE	0	0.049	0.030	33.161	-0.149	-0.149	0.000	0.000	0.000	0.000
389	A	428	GLU	-1	-0.862	-0.946	33.893	8.803	8.803	0.000	0.000	0.000	0.000
390	A	429	VAL	0	-0.005	-0.006	29.056	0.024	0.024	0.000	0.000	0.000	0.000
391	A	430	PRO	0	-0.049	-0.018	27.840	-0.144	-0.144	0.000	0.000	0.000	0.000
392	A	431	ASN	0	0.077	0.061	24.897	0.250	0.250	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:GLU)