FMO DATABASE

FMODB ID: V21J1

Calculation Name: 1XKS-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XKS

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WUM0

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	384
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6172993.634342
FMO2-HF: Nuclear repulsion	6026259.263605
FMO2-HF: Total energy	-146734.370738
FMO2-MP2: Total energy	-147160.889915

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:74:ACE )

Summations of interaction energy for fragment #1(A:74:ACE )

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.
0.284	1.165	-0.006	-0.422	-0.454	-0.001

Interaction energy analysis for fragmet #1(A:74:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.041

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	76	SER	0	-0.038	-0.054	3.843	1.106	1.987	-0.006	-0.422	-0.454	-0.001
4	A	77	VAL	0	-0.053	-0.039	6.792	-0.102	-0.102	0.000	0.000	0.000	0.000
5	A	78	ASN	0	-0.052	-0.037	8.497	0.043	0.043	0.000	0.000	0.000	0.000
6	A	79	TYR	0	-0.012	-0.023	10.593	0.076	0.076	0.000	0.000	0.000	0.000
7	A	80	ASP	-1	-0.900	-0.947	10.068	-0.865	-0.865	0.000	0.000	0.000	0.000
8	A	81	VAL	0	0.011	-0.001	10.423	0.155	0.155	0.000	0.000	0.000	0.000
9	A	82	LYS	1	0.944	0.970	11.469	0.395	0.395	0.000	0.000	0.000	0.000
10	A	83	THR	0	0.023	0.005	14.012	0.044	0.044	0.000	0.000	0.000	0.000
11	A	84	PHE	0	-0.029	-0.006	17.087	0.013	0.013	0.000	0.000	0.000	0.000
12	A	85	GLY	0	-0.010	-0.001	20.171	0.017	0.017	0.000	0.000	0.000	0.000
13	A	86	SER	0	-0.066	-0.037	22.231	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	87	SER	0	-0.008	-0.013	23.351	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	88	LEU	0	0.043	0.033	22.558	0.010	0.010	0.000	0.000	0.000	0.000
16	A	89	PRO	0	0.014	-0.007	25.728	0.008	0.008	0.000	0.000	0.000	0.000
17	A	90	VAL	0	0.023	0.009	28.416	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	91	LYS	1	0.954	0.977	29.717	0.070	0.070	0.000	0.000	0.000	0.000
19	A	92	VAL	0	-0.008	0.006	25.898	0.002	0.002	0.000	0.000	0.000	0.000
20	A	93	MET	0	-0.002	0.000	22.053	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	94	GLU	-1	-0.909	-0.960	26.183	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	95	ALA	0	-0.010	-0.005	28.057	0.001	0.001	0.000	0.000	0.000	0.000
23	A	96	LEU	0	-0.004	0.001	22.108	0.002	0.002	0.000	0.000	0.000	0.000
24	A	97	THR	0	-0.051	-0.023	23.993	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	98	LEU	0	-0.091	-0.054	24.985	0.008	0.008	0.000	0.000	0.000	0.000
26	A	99	ALA	0	-0.058	-0.027	25.658	0.006	0.006	0.000	0.000	0.000	0.000
27	A	100	GLU	-1	-0.926	-0.968	25.399	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	101	DVA	0	-0.116	-0.058	21.306	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	102	ASP	-1	-0.935	-0.957	24.706	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	103	ASP	-1	-0.890	-0.937	27.780	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	104	GLN	0	-0.016	-0.009	26.952	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	105	LEU	0	-0.027	-0.027	24.862	0.001	0.001	0.000	0.000	0.000	0.000
33	A	106	THR	0	0.068	0.048	26.525	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	107	ILE	0	-0.015	-0.026	24.876	0.001	0.001	0.000	0.000	0.000	0.000
35	A	108	ASN	0	-0.003	0.021	28.066	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	109	ILE	0	-0.027	-0.021	23.867	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	110	ASP	-1	-0.773	-0.833	28.346	-0.088	-0.088	0.000	0.000	0.000	0.000
38	A	111	GLU	-1	-0.915	-0.948	30.543	-0.120	-0.120	0.000	0.000	0.000	0.000
39	A	112	GLY	0	-0.044	-0.022	31.751	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	113	GLY	0	-0.050	-0.034	30.190	0.001	0.001	0.000	0.000	0.000	0.000
41	A	114	TRP	0	-0.054	-0.025	30.906	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	115	ALA	0	0.024	0.015	28.055	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	116	CYS	0	-0.030	-0.015	30.033	0.009	0.009	0.000	0.000	0.000	0.000
44	A	117	LEU	0	0.019	0.015	26.887	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	118	VAL	0	0.011	0.011	30.141	0.006	0.006	0.000	0.000	0.000	0.000
46	A	119	CYS	0	-0.002	-0.004	30.549	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	120	LYS	1	0.943	0.963	31.653	0.063	0.063	0.000	0.000	0.000	0.000
48	A	121	GLU	-1	-0.899	-0.956	34.517	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	122	LYS	1	0.877	0.945	33.712	0.068	0.068	0.000	0.000	0.000	0.000
50	A	123	LEU	0	0.020	0.032	34.172	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	124	ILE	0	-0.030	-0.008	31.613	0.002	0.002	0.000	0.000	0.000	0.000
52	A	125	ILE	0	0.029	0.004	32.484	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	126	TRP	0	-0.008	-0.020	25.880	0.006	0.006	0.000	0.000	0.000	0.000
54	A	127	LYS	1	0.960	1.006	31.440	0.100	0.100	0.000	0.000	0.000	0.000
55	A	128	ILE	0	0.033	0.004	25.839	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	129	ALA	0	-0.037	-0.007	27.761	0.005	0.005	0.000	0.000	0.000	0.000
57	A	130	LEU	0	0.045	-0.004	26.019	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	131	SER	0	-0.062	-0.025	26.921	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	132	PRO	0	0.086	0.036	27.129	0.003	0.003	0.000	0.000	0.000	0.000
60	A	133	ILE	0	-0.066	-0.030	28.871	0.009	0.009	0.000	0.000	0.000	0.000
61	A	134	THR	0	0.096	0.027	32.629	0.002	0.002	0.000	0.000	0.000	0.000
62	A	135	LYS	1	0.946	0.982	34.340	0.069	0.069	0.000	0.000	0.000	0.000
63	A	136	LEU	0	-0.052	-0.029	33.882	0.003	0.003	0.000	0.000	0.000	0.000
64	A	137	SER	0	-0.036	-0.005	32.484	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	138	VAL	0	0.001	0.012	33.745	0.007	0.007	0.000	0.000	0.000	0.000
66	A	139	CYS	0	-0.040	-0.026	31.946	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	140	LYS	1	0.802	0.919	34.771	0.065	0.065	0.000	0.000	0.000	0.000
68	A	141	GLU	-1	-0.882	-0.953	36.200	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	142	LEU	0	0.000	0.013	37.704	0.003	0.003	0.000	0.000	0.000	0.000
70	A	143	GLN	0	0.054	0.024	39.128	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	144	LEU	0	0.000	-0.008	36.687	0.001	0.001	0.000	0.000	0.000	0.000
72	A	145	PRO	0	-0.016	0.005	41.286	0.002	0.002	0.000	0.000	0.000	0.000
73	A	146	PRO	0	0.014	-0.002	42.987	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	147	SER	0	-0.021	-0.032	41.263	0.000	0.000	0.000	0.000	0.000	0.000
75	A	148	ASP	-1	-0.889	-0.935	42.563	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	149	PHE	0	-0.130	-0.049	38.967	0.000	0.000	0.000	0.000	0.000	0.000
77	A	150	HIS	0	0.022	0.003	33.055	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	151	TRP	0	-0.003	0.001	36.144	0.000	0.000	0.000	0.000	0.000	0.000
79	A	152	SER	0	0.025	0.001	33.264	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	153	ALA	0	0.005	-0.008	30.621	0.002	0.002	0.000	0.000	0.000	0.000
81	A	154	ASP	-1	-0.857	-0.914	31.437	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	155	LEU	0	-0.126	-0.063	33.792	0.004	0.004	0.000	0.000	0.000	0.000
83	A	156	VAL	0	0.010	-0.003	34.980	0.004	0.004	0.000	0.000	0.000	0.000
84	A	157	ALA	0	-0.015	0.001	35.840	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	158	LEU	0	-0.013	-0.020	34.565	0.003	0.003	0.000	0.000	0.000	0.000
86	A	159	SER	0	0.019	0.005	38.335	0.001	0.001	0.000	0.000	0.000	0.000
87	A	160	TYR	0	-0.059	-0.089	34.864	0.001	0.001	0.000	0.000	0.000	0.000
88	A	161	SER	0	-0.032	0.007	41.616	0.003	0.003	0.000	0.000	0.000	0.000
89	A	162	SER	0	-0.047	-0.023	43.884	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	163	NME	0	0.015	-0.003	40.536	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	169	ACE	0	-0.017	-0.013	38.600	0.000	0.000	0.000	0.000	0.000	0.000
92	A	170	THR	0	0.042	-0.016	38.396	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	171	GLN	0	0.095	0.055	40.799	0.001	0.001	0.000	0.000	0.000	0.000
94	A	172	ALA	0	-0.059	-0.029	41.319	0.001	0.001	0.000	0.000	0.000	0.000
95	A	173	VAL	0	0.002	0.022	38.102	0.000	0.000	0.000	0.000	0.000	0.000
96	A	174	ALA	0	0.024	0.028	41.234	0.002	0.002	0.000	0.000	0.000	0.000
97	A	175	VAL	0	0.004	-0.019	39.194	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	176	MET	0	-0.036	0.009	40.814	0.004	0.004	0.000	0.000	0.000	0.000
99	A	177	VAL	0	0.014	0.014	39.002	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	178	ALA	0	0.003	-0.004	40.338	0.003	0.003	0.000	0.000	0.000	0.000
101	A	179	THR	0	0.006	0.014	40.400	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	180	ARG	1	0.948	0.970	34.393	0.056	0.056	0.000	0.000	0.000	0.000
103	A	181	GLU	-1	-0.735	-0.872	41.666	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	182	GLY	0	-0.002	0.001	44.651	0.002	0.002	0.000	0.000	0.000	0.000
105	A	183	SER	0	-0.055	-0.017	45.657	0.002	0.002	0.000	0.000	0.000	0.000
106	A	184	ILE	0	0.009	-0.005	44.857	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	185	ARG	1	0.808	0.893	44.147	0.044	0.044	0.000	0.000	0.000	0.000
108	A	186	TYR	0	0.000	-0.017	44.266	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	187	TRP	0	0.014	0.007	42.099	0.001	0.001	0.000	0.000	0.000	0.000
110	A	188	PRO	0	-0.020	-0.005	44.966	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	189	SER	0	-0.020	-0.025	44.795	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	190	LEU	0	0.029	0.029	37.529	0.001	0.001	0.000	0.000	0.000	0.000
113	A	191	ALA	0	-0.062	-0.037	42.199	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	192	GLY	0	-0.046	-0.016	44.076	0.001	0.001	0.000	0.000	0.000	0.000
115	A	193	GLU	-1	-0.793	-0.916	41.103	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	194	ASP	-1	-0.885	-0.932	44.564	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	195	THR	0	-0.137	-0.069	47.490	0.003	0.003	0.000	0.000	0.000	0.000
118	A	196	TYR	0	0.008	-0.009	46.618	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	197	THR	0	-0.039	-0.021	48.676	0.002	0.002	0.000	0.000	0.000	0.000
120	A	198	GLU	-1	-0.812	-0.886	48.661	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	199	ALA	0	-0.048	-0.023	49.819	0.001	0.001	0.000	0.000	0.000	0.000
122	A	200	PHE	0	-0.018	-0.008	49.680	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	201	VAL	0	0.013	0.019	47.972	0.001	0.001	0.000	0.000	0.000	0.000
124	A	202	ASP	-1	-0.886	-0.934	50.442	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	203	SER	0	-0.015	0.012	52.047	0.000	0.000	0.000	0.000	0.000	0.000
126	A	204	GLY	0	-0.018	-0.002	53.078	0.001	0.001	0.000	0.000	0.000	0.000
127	A	205	GLY	0	-0.057	-0.049	51.882	0.000	0.000	0.000	0.000	0.000	0.000
128	A	206	ASP	-1	-0.887	-0.955	49.656	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	207	LYS	1	0.906	0.971	47.060	0.028	0.028	0.000	0.000	0.000	0.000
130	A	208	THR	0	0.007	0.015	40.725	0.000	0.000	0.000	0.000	0.000	0.000
131	A	209	TYR	0	-0.037	-0.023	41.909	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	210	SER	0	0.027	0.006	37.117	0.000	0.000	0.000	0.000	0.000	0.000
133	A	211	PHE	0	0.051	0.028	33.255	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	212	LEU	0	-0.010	0.000	37.659	0.005	0.005	0.000	0.000	0.000	0.000
135	A	213	THR	0	-0.031	-0.012	37.506	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	214	ALA	0	0.010	0.015	38.828	0.004	0.004	0.000	0.000	0.000	0.000
137	A	215	VAL	0	0.009	0.011	40.250	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	216	GLN	0	-0.016	0.003	42.837	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	217	GLY	0	0.062	0.024	45.485	0.002	0.002	0.000	0.000	0.000	0.000
140	A	218	GLY	0	-0.065	-0.021	45.517	0.001	0.001	0.000	0.000	0.000	0.000
141	A	219	SER	0	-0.029	0.007	46.041	0.001	0.001	0.000	0.000	0.000	0.000
142	A	220	PHE	0	0.026	-0.009	41.212	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	221	ILE	0	-0.011	-0.004	42.757	0.003	0.003	0.000	0.000	0.000	0.000
144	A	222	LEU	0	-0.002	0.016	41.980	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	223	SER	0	0.020	-0.002	40.420	0.003	0.003	0.000	0.000	0.000	0.000
146	A	224	SER	0	-0.048	-0.028	41.481	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	225	SER	0	0.071	0.024	40.603	0.000	0.000	0.000	0.000	0.000	0.000
148	A	226	GLY	0	0.051	0.028	41.553	0.001	0.001	0.000	0.000	0.000	0.000
149	A	227	SER	0	-0.027	-0.024	43.206	0.002	0.002	0.000	0.000	0.000	0.000
150	A	228	GLN	0	-0.038	-0.039	44.345	0.000	0.000	0.000	0.000	0.000	0.000
151	A	229	LEU	0	-0.036	-0.001	43.277	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	230	ILE	0	-0.014	-0.013	46.330	0.002	0.002	0.000	0.000	0.000	0.000
153	A	231	ARG	1	0.823	0.907	46.785	0.039	0.039	0.000	0.000	0.000	0.000
154	A	232	LEU	0	-0.012	-0.013	45.457	0.002	0.002	0.000	0.000	0.000	0.000
155	A	233	ILE	0	0.008	-0.023	48.081	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	234	PRO	0	0.001	0.011	47.977	0.002	0.002	0.000	0.000	0.000	0.000
157	A	235	GLU	-1	-0.898	-0.953	51.137	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	236	SER	0	0.002	-0.014	54.602	0.000	0.000	0.000	0.000	0.000	0.000
159	A	237	SER	0	-0.096	-0.039	55.860	0.000	0.000	0.000	0.000	0.000	0.000
160	A	238	GLY	0	0.023	0.005	54.216	0.001	0.001	0.000	0.000	0.000	0.000
161	A	239	LYS	1	0.935	0.965	54.068	0.026	0.026	0.000	0.000	0.000	0.000
162	A	240	ILE	0	0.041	0.033	49.060	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	241	HIS	0	0.025	0.055	52.815	0.001	0.001	0.000	0.000	0.000	0.000
164	A	242	GLN	0	0.032	-0.012	51.576	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	243	HIS	1	0.724	0.842	51.907	0.036	0.036	0.000	0.000	0.000	0.000
166	A	244	ILE	0	0.034	0.021	50.828	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	245	LEU	0	-0.013	0.005	46.393	0.001	0.001	0.000	0.000	0.000	0.000
168	A	246	PRO	0	0.019	0.007	50.928	0.001	0.001	0.000	0.000	0.000	0.000
169	A	247	GLN	0	-0.044	-0.029	51.592	0.000	0.000	0.000	0.000	0.000	0.000
170	A	248	GLY	0	0.076	0.049	49.197	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	249	GLN	0	-0.019	-0.037	49.520	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	250	GLY	0	0.009	0.023	47.865	0.000	0.000	0.000	0.000	0.000	0.000
173	A	251	MET	0	-0.005	0.003	46.501	0.000	0.000	0.000	0.000	0.000	0.000
174	A	252	NME	0	-0.036	0.003	49.841	0.001	0.001	0.000	0.000	0.000	0.000
175	A	269	ACE	0	-0.005	-0.014	52.397	0.000	0.000	0.000	0.000	0.000	0.000
176	A	270	SER	0	-0.036	-0.041	48.813	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	271	ASP	-1	-0.815	-0.880	42.928	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	272	LEU	0	-0.031	-0.023	44.714	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	273	THR	0	-0.007	-0.002	39.374	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	274	LEU	0	-0.061	-0.029	38.663	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	275	SER	0	-0.041	-0.022	34.652	0.000	0.000	0.000	0.000	0.000	0.000
182	A	276	SER	0	-0.046	-0.016	33.472	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	277	VAL	0	0.003	-0.004	35.701	0.005	0.005	0.000	0.000	0.000	0.000
184	A	278	LEU	0	0.000	0.012	34.202	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	279	TRP	0	0.014	0.000	36.858	0.006	0.006	0.000	0.000	0.000	0.000
186	A	280	ASP	-1	-0.792	-0.894	37.420	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	281	ARG	1	0.876	0.925	36.780	0.076	0.076	0.000	0.000	0.000	0.000
188	A	282	GLU	-1	-0.852	-0.929	38.917	-0.065	-0.065	0.000	0.000	0.000	0.000
189	A	283	ARG	1	0.844	0.927	38.311	0.063	0.063	0.000	0.000	0.000	0.000
190	A	284	SER	0	-0.022	-0.011	43.775	0.002	0.002	0.000	0.000	0.000	0.000
191	A	285	SER	0	-0.043	-0.031	42.566	0.004	0.004	0.000	0.000	0.000	0.000
192	A	286	PHE	0	0.000	0.000	40.392	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	287	TYR	0	-0.052	-0.077	39.279	0.002	0.002	0.000	0.000	0.000	0.000
194	A	288	SER	0	-0.018	-0.002	39.838	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	289	LEU	0	0.017	0.031	34.814	0.002	0.002	0.000	0.000	0.000	0.000
196	A	290	THR	0	0.029	-0.003	38.632	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	291	SER	0	-0.036	-0.026	39.053	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	292	SER	0	-0.017	-0.004	40.136	0.001	0.001	0.000	0.000	0.000	0.000
199	A	293	ASN	0	-0.070	-0.061	42.556	0.000	0.000	0.000	0.000	0.000	0.000
200	A	294	ILE	0	0.087	0.065	38.432	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	295	SER	0	-0.032	0.008	42.154	0.003	0.003	0.000	0.000	0.000	0.000
202	A	296	LYS	1	0.948	0.987	43.182	0.040	0.040	0.000	0.000	0.000	0.000
203	A	297	TRP	0	-0.043	-0.010	44.533	0.002	0.002	0.000	0.000	0.000	0.000
204	A	298	GLU	-1	-0.941	-0.971	46.040	-0.038	-0.038	0.000	0.000	0.000	0.000
205	A	299	LEU	0	-0.018	-0.021	45.609	0.002	0.002	0.000	0.000	0.000	0.000
206	A	300	ASP	-1	-0.795	-0.864	48.906	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	301	ASP	-1	-0.904	-0.967	49.875	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	302	SER	0	-0.111	-0.061	51.121	0.000	0.000	0.000	0.000	0.000	0.000
209	A	303	SER	0	-0.071	-0.049	52.418	0.001	0.001	0.000	0.000	0.000	0.000
210	A	304	GLU	-1	-0.725	-0.866	48.657	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	305	LYS	1	0.917	0.965	51.034	0.031	0.031	0.000	0.000	0.000	0.000
212	A	306	HIS	0	-0.012	0.000	48.891	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	307	ALA	0	0.002	0.005	48.064	0.001	0.001	0.000	0.000	0.000	0.000
214	A	308	TYR	0	-0.019	-0.027	43.252	0.002	0.002	0.000	0.000	0.000	0.000
215	A	309	SER	0	0.008	-0.014	46.556	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	310	TRP	0	-0.068	-0.045	41.862	0.002	0.002	0.000	0.000	0.000	0.000
217	A	311	ASP	-1	-0.878	-0.961	44.513	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	312	ILE	0	0.053	0.018	38.496	0.001	0.001	0.000	0.000	0.000	0.000
219	A	313	ASN	0	0.053	0.052	41.085	0.000	0.000	0.000	0.000	0.000	0.000
220	A	314	ARG	1	0.877	0.936	42.112	0.025	0.025	0.000	0.000	0.000	0.000
221	A	315	ALA	0	-0.049	-0.031	42.640	0.001	0.001	0.000	0.000	0.000	0.000
222	A	316	LEU	0	0.023	0.001	37.158	0.000	0.000	0.000	0.000	0.000	0.000
223	A	317	LYS	1	0.974	1.014	38.792	0.019	0.019	0.000	0.000	0.000	0.000
224	A	318	GLU	-1	-0.761	-0.861	39.022	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	319	ASN	0	0.023	0.011	37.856	0.000	0.000	0.000	0.000	0.000	0.000
226	A	320	ILE	0	0.011	0.005	33.613	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	321	THR	0	-0.031	-0.047	34.848	0.001	0.001	0.000	0.000	0.000	0.000
228	A	322	ASP	-1	-0.948	-0.974	36.506	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	323	ALA	0	-0.028	-0.006	32.641	0.002	0.002	0.000	0.000	0.000	0.000
230	A	324	ILE	0	-0.053	-0.018	30.562	0.000	0.000	0.000	0.000	0.000	0.000
231	A	325	TRP	0	-0.045	-0.052	32.695	0.001	0.001	0.000	0.000	0.000	0.000
232	A	326	GLY	0	0.064	0.033	35.367	0.003	0.003	0.000	0.000	0.000	0.000
233	A	327	SER	0	-0.102	-0.050	35.492	0.001	0.001	0.000	0.000	0.000	0.000
234	A	328	GLU	-1	-0.946	-0.952	34.997	0.009	0.009	0.000	0.000	0.000	0.000
235	A	329	SER	0	-0.016	-0.028	37.913	0.000	0.000	0.000	0.000	0.000	0.000
236	A	330	ASN	0	-0.085	-0.048	39.536	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	331	TYR	0	0.050	0.019	38.696	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	332	GLU	-1	-0.895	-0.962	41.079	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	333	ALA	0	-0.098	-0.041	43.668	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	334	ILE	0	-0.013	-0.009	37.423	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	335	LYS	1	0.894	0.953	40.128	0.010	0.010	0.000	0.000	0.000	0.000
242	A	336	GLU	-1	-0.963	-0.969	41.178	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	337	GLY	0	-0.057	-0.030	41.400	0.000	0.000	0.000	0.000	0.000	0.000
244	A	338	VAL	0	-0.082	-0.033	36.188	0.000	0.000	0.000	0.000	0.000	0.000
245	A	339	ASN	0	-0.047	-0.012	36.150	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	340	ILE	0	0.029	-0.001	34.866	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	341	ARG	1	0.766	0.878	33.284	0.028	0.028	0.000	0.000	0.000	0.000
248	A	342	TYR	0	0.037	0.021	33.306	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	343	LEU	0	-0.007	-0.017	28.865	0.001	0.001	0.000	0.000	0.000	0.000
250	A	344	ASP	-1	-0.777	-0.913	29.218	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	345	LEU	0	-0.028	-0.007	31.702	0.003	0.003	0.000	0.000	0.000	0.000
252	A	346	LYS	1	0.872	0.946	28.949	0.089	0.089	0.000	0.000	0.000	0.000
253	A	347	GLN	0	-0.007	-0.001	32.312	0.004	0.004	0.000	0.000	0.000	0.000
254	A	348	ASN	0	-0.010	-0.024	29.590	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	349	CYS	0	-0.028	-0.035	32.820	0.004	0.004	0.000	0.000	0.000	0.000
256	A	350	ASP	-1	-0.921	-0.956	32.621	-0.063	-0.063	0.000	0.000	0.000	0.000
257	A	351	GLY	0	0.005	0.015	35.354	0.004	0.004	0.000	0.000	0.000	0.000
258	A	352	LEU	0	-0.039	-0.017	35.111	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	353	VAL	0	0.011	-0.004	29.259	0.001	0.001	0.000	0.000	0.000	0.000
260	A	354	ILE	0	0.009	0.001	32.385	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	355	LEU	0	0.002	0.013	26.527	0.000	0.000	0.000	0.000	0.000	0.000
262	A	356	ALA	0	0.018	0.009	30.115	0.003	0.003	0.000	0.000	0.000	0.000
263	A	357	ALA	0	-0.015	0.000	29.342	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	358	ALA	0	0.020	-0.004	30.484	0.003	0.003	0.000	0.000	0.000	0.000
265	A	359	TRP	0	0.006	-0.014	31.074	0.000	0.000	0.000	0.000	0.000	0.000
266	A	360	HIS	0	0.060	0.028	33.072	0.000	0.000	0.000	0.000	0.000	0.000
267	A	361	SER	0	0.004	-0.019	35.019	0.002	0.002	0.000	0.000	0.000	0.000
268	A	362	ALA	0	-0.039	-0.008	35.991	0.002	0.002	0.000	0.000	0.000	0.000
269	A	363	ASP	-1	-0.818	-0.870	32.780	0.000	0.000	0.000	0.000	0.000	0.000
270	A	364	ASN	0	-0.075	-0.042	32.971	0.001	0.001	0.000	0.000	0.000	0.000
271	A	365	PRO	0	-0.028	-0.013	27.909	0.003	0.003	0.000	0.000	0.000	0.000
272	A	366	CYS	0	-0.001	0.011	30.354	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	367	LEU	0	-0.026	-0.006	25.107	0.001	0.001	0.000	0.000	0.000	0.000
274	A	368	ILE	0	-0.036	-0.009	26.628	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	369	TYR	0	0.081	0.039	26.196	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	370	TYR	0	0.017	0.002	24.864	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	371	SER	0	0.012	0.014	26.286	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	372	LEU	0	-0.021	-0.016	25.148	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	373	ILE	0	-0.003	-0.010	29.287	0.004	0.004	0.000	0.000	0.000	0.000
280	A	374	THR	0	-0.035	-0.016	31.612	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	375	ILE	0	-0.001	-0.014	34.403	0.005	0.005	0.000	0.000	0.000	0.000
282	A	376	GLU	-1	-0.859	-0.925	38.086	-0.050	-0.050	0.000	0.000	0.000	0.000
283	A	377	ASP	-1	-0.859	-0.908	40.474	-0.043	-0.043	0.000	0.000	0.000	0.000
284	A	378	ASN	0	0.015	-0.001	42.388	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	379	GLY	0	-0.049	-0.009	45.588	0.002	0.002	0.000	0.000	0.000	0.000
286	A	380	CYS	0	0.016	-0.015	47.265	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	381	GLN	0	-0.094	-0.036	48.238	0.001	0.001	0.000	0.000	0.000	0.000
288	A	382	MET	0	0.050	0.036	42.077	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	383	SER	0	-0.008	0.000	43.348	0.002	0.002	0.000	0.000	0.000	0.000
290	A	384	ASP	-1	-0.903	-0.950	44.181	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	385	ALA	0	-0.082	-0.041	40.523	0.001	0.001	0.000	0.000	0.000	0.000
292	A	386	VAL	0	0.020	0.021	36.919	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	387	THR	0	-0.054	-0.019	33.254	0.002	0.002	0.000	0.000	0.000	0.000
294	A	388	VAL	0	0.012	-0.004	31.615	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	389	GLU	-1	-0.908	-0.929	26.146	-0.055	-0.055	0.000	0.000	0.000	0.000
296	A	390	VAL	0	-0.014	-0.017	26.253	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	391	THR	0	-0.007	-0.010	22.392	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	392	GLN	0	-0.033	-0.039	16.373	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	393	TYR	0	-0.051	-0.014	19.691	0.004	0.004	0.000	0.000	0.000	0.000
300	A	394	ASN	0	0.026	-0.002	20.975	0.001	0.001	0.000	0.000	0.000	0.000
301	A	395	PRO	0	-0.020	0.010	21.747	0.010	0.010	0.000	0.000	0.000	0.000
302	A	396	PRO	0	0.026	-0.008	22.435	0.002	0.002	0.000	0.000	0.000	0.000
303	A	397	PHE	0	0.023	0.010	25.758	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	398	GLN	0	-0.069	-0.025	25.956	0.001	0.001	0.000	0.000	0.000	0.000
305	A	399	SER	0	0.004	-0.027	29.489	0.002	0.002	0.000	0.000	0.000	0.000
306	A	400	GLU	-1	-0.782	-0.890	30.897	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	401	ASP	-1	-0.889	-0.925	32.420	-0.033	-0.033	0.000	0.000	0.000	0.000
308	A	402	LEU	0	-0.080	-0.049	26.607	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	403	ILE	0	-0.065	-0.010	27.245	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	404	LEU	0	0.019	0.028	26.000	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	405	CYS	0	-0.094	-0.061	24.140	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	406	GLN	0	-0.006	0.021	24.411	0.003	0.003	0.000	0.000	0.000	0.000
313	A	407	LEU	0	0.001	0.005	24.401	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	408	THR	0	-0.032	-0.013	22.594	0.007	0.007	0.000	0.000	0.000	0.000
315	A	409	VAL	0	0.030	-0.008	24.964	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	410	PRO	0	-0.008	0.011	22.970	0.006	0.006	0.000	0.000	0.000	0.000
317	A	411	ASN	0	0.001	0.003	25.747	0.017	0.017	0.000	0.000	0.000	0.000
318	A	412	PHE	0	0.034	0.033	27.541	0.003	0.003	0.000	0.000	0.000	0.000
319	A	413	SER	0	-0.013	-0.015	29.879	0.007	0.007	0.000	0.000	0.000	0.000
320	A	414	ASN	0	0.045	0.052	23.520	0.009	0.009	0.000	0.000	0.000	0.000
321	A	415	GLN	0	0.036	0.006	27.095	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	416	THR	0	0.011	0.018	21.440	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	417	ALA	0	0.001	0.018	23.493	0.001	0.001	0.000	0.000	0.000	0.000
324	A	418	TYR	0	0.012	-0.003	18.342	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	419	LEU	0	0.038	0.012	20.795	0.012	0.012	0.000	0.000	0.000	0.000
326	A	420	TYR	0	-0.021	-0.004	19.721	-0.026	-0.026	0.000	0.000	0.000	0.000
327	A	421	ASN	0	0.088	0.047	19.078	0.002	0.002	0.000	0.000	0.000	0.000
328	A	422	GLU	-1	-0.884	-0.954	20.089	-0.107	-0.107	0.000	0.000	0.000	0.000
329	A	423	SER	0	-0.031	-0.016	16.263	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	424	ALA	0	-0.043	-0.027	14.695	-0.033	-0.033	0.000	0.000	0.000	0.000
331	A	425	VAL	0	0.048	0.026	14.952	0.028	0.028	0.000	0.000	0.000	0.000
332	A	426	TYR	0	-0.003	-0.023	15.291	-0.027	-0.027	0.000	0.000	0.000	0.000
333	A	427	VAL	0	-0.024	-0.004	15.629	0.013	0.013	0.000	0.000	0.000	0.000
334	A	428	CYS	0	-0.016	-0.009	18.262	0.017	0.017	0.000	0.000	0.000	0.000
335	A	429	SER	0	-0.009	-0.008	21.440	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	430	THR	0	0.068	0.020	24.360	0.003	0.003	0.000	0.000	0.000	0.000
337	A	431	GLY	0	0.015	0.009	28.011	0.000	0.000	0.000	0.000	0.000	0.000
338	A	432	THR	0	-0.052	-0.042	30.524	0.001	0.001	0.000	0.000	0.000	0.000
339	A	433	GLY	0	0.132	0.075	27.086	0.003	0.003	0.000	0.000	0.000	0.000
340	A	434	LYS	1	0.848	0.937	26.291	0.052	0.052	0.000	0.000	0.000	0.000
341	A	435	PHE	0	-0.048	-0.046	26.830	0.001	0.001	0.000	0.000	0.000	0.000
342	A	436	SER	0	-0.045	-0.022	23.646	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	437	LEU	0	-0.013	0.004	18.922	0.001	0.001	0.000	0.000	0.000	0.000
344	A	438	PRO	0	0.015	0.009	15.841	0.017	0.017	0.000	0.000	0.000	0.000
345	A	439	GLN	0	0.021	0.027	17.227	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	440	GLU	-1	-0.729	-0.825	10.148	-0.533	-0.533	0.000	0.000	0.000	0.000
347	A	441	LYS	1	0.921	0.984	12.526	0.117	0.117	0.000	0.000	0.000	0.000
348	A	442	ILE	0	0.010	0.007	10.584	-0.046	-0.046	0.000	0.000	0.000	0.000
349	A	443	VAL	0	-0.058	-0.041	9.263	0.095	0.095	0.000	0.000	0.000	0.000
350	A	444	PHE	0	0.041	0.020	10.534	-0.119	-0.119	0.000	0.000	0.000	0.000
351	A	445	ASN	0	0.032	-0.002	11.821	0.015	0.015	0.000	0.000	0.000	0.000
352	A	446	ALA	0	-0.016	0.004	10.347	0.054	0.054	0.000	0.000	0.000	0.000
353	A	447	GLN	0	-0.039	-0.040	11.024	-0.067	-0.067	0.000	0.000	0.000	0.000
354	A	448	GLY	0	0.042	0.034	14.570	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	449	ASP	-1	-0.846	-0.916	13.562	-0.343	-0.343	0.000	0.000	0.000	0.000
356	A	450	SER	0	-0.053	-0.035	16.027	0.031	0.031	0.000	0.000	0.000	0.000
357	A	451	VAL	0	-0.020	0.004	17.021	-0.024	-0.024	0.000	0.000	0.000	0.000
358	A	452	LEU	0	-0.010	-0.013	19.104	0.023	0.023	0.000	0.000	0.000	0.000
359	A	453	GLY	0	0.020	0.002	21.852	0.019	0.019	0.000	0.000	0.000	0.000
360	A	454	ALA	0	-0.012	-0.015	21.679	-0.026	-0.026	0.000	0.000	0.000	0.000
361	A	455	GLY	0	0.010	0.016	23.185	0.019	0.019	0.000	0.000	0.000	0.000
362	A	456	ALA	0	-0.002	0.007	23.840	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	457	CYS	0	0.003	0.012	24.956	0.014	0.014	0.000	0.000	0.000	0.000
364	A	458	GLY	0	0.012	0.001	25.684	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	459	GLY	0	0.017	0.016	26.815	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	460	VAL	0	-0.083	-0.031	20.838	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	461	PRO	0	0.048	0.017	19.413	0.011	0.011	0.000	0.000	0.000	0.000
368	A	462	ILE	0	-0.045	-0.020	19.804	-0.032	-0.032	0.000	0.000	0.000	0.000
369	A	463	ILE	0	0.012	-0.006	17.017	0.022	0.022	0.000	0.000	0.000	0.000
370	A	464	PHE	0	0.010	-0.023	19.275	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	465	SER	0	-0.006	0.001	15.652	0.011	0.011	0.000	0.000	0.000	0.000
372	A	466	ARG	1	0.959	0.978	18.145	0.124	0.124	0.000	0.000	0.000	0.000
373	A	467	ASN	0	-0.031	-0.015	13.980	0.039	0.039	0.000	0.000	0.000	0.000
374	A	468	SER	0	-0.054	-0.031	14.199	-0.027	-0.027	0.000	0.000	0.000	0.000
375	A	469	GLY	0	-0.019	0.007	16.612	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	470	LEU	0	-0.016	0.004	19.171	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	471	VAL	0	0.009	0.016	14.355	-0.021	-0.021	0.000	0.000	0.000	0.000
378	A	472	SER	0	-0.039	-0.008	16.838	0.037	0.037	0.000	0.000	0.000	0.000
379	A	473	ILE	0	0.006	0.011	14.249	-0.069	-0.069	0.000	0.000	0.000	0.000
380	A	474	THR	0	-0.031	-0.021	15.171	0.061	0.061	0.000	0.000	0.000	0.000
381	A	475	SER	0	0.006	-0.002	14.750	-0.068	-0.068	0.000	0.000	0.000	0.000
382	A	476	ARG	1	0.866	0.943	7.414	1.093	1.093	0.000	0.000	0.000	0.000
383	A	477	GLU	-1	-0.970	-0.972	14.638	-0.212	-0.212	0.000	0.000	0.000	0.000
384	A	478	NME	0	-0.038	-0.020	17.912	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:ACE )