FMO DATABASE

FMODB ID: 4JQVN

Calculation Name: 4OGG-B-Xray372

Preferred Name:

Target Type:

Ligand Name: s-[(r)-carboxy(hydroxy)methyl]-l-cysteine

ligand 3-letter code: CGV

PDB ID: 4OGG

Chain ID: B

ChEMBL ID:

UniProt ID: Q9M8R4

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	387
LigandCharge	CGV=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6444078.44463
FMO2-HF: Nuclear repulsion	6295701.540848
FMO2-HF: Total energy	-148376.903782
FMO2-MP2: Total energy	-148803.709372

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(B:3:ASN)

Summations of interaction energy for fragment #1(B:3:ASN)

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.
-7.946	-2.187	0.416	-2.821	-3.353	-0.01

Interaction energy analysis for fragmet #1(B:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : -0.002

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	B	5	ARG	1	0.798	0.885	3.698	-0.334	2.592	-0.018	-1.609	-1.299	-0.001
4	B	6	THR	0	0.004	0.007	3.685	-3.340	-2.782	0.007	-0.210	-0.355	-0.001
5	B	7	VAL	0	-0.034	-0.012	5.380	0.690	0.704	-0.001	0.001	-0.013	0.000
6	B	8	LEU	0	-0.002	0.017	8.987	0.031	0.031	0.000	0.000	0.000	0.000
7	B	9	ILE	0	0.008	-0.003	11.995	0.087	0.087	0.000	0.000	0.000	0.000
8	B	10	LEU	0	0.008	0.006	15.066	0.026	0.026	0.000	0.000	0.000	0.000
9	B	11	CYS	0	-0.034	-0.025	17.398	0.052	0.052	0.000	0.000	0.000	0.000
10	B	12	GLY	0	0.053	-0.024	20.163	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	13	ASP	-1	-0.795	-0.894	23.796	-0.197	-0.197	0.000	0.000	0.000	0.000
12	B	14	TYR	0	-0.010	-0.025	26.955	0.009	0.009	0.000	0.000	0.000	0.000
13	B	15	MET	0	0.020	0.064	20.994	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	16	GLU	-1	-0.748	-0.870	25.364	-0.125	-0.125	0.000	0.000	0.000	0.000
15	B	17	ASP	-1	-0.756	-0.832	23.744	-0.141	-0.141	0.000	0.000	0.000	0.000
16	B	18	TYR	0	-0.035	-0.053	22.670	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	19	GLU	-1	-0.784	-0.926	21.257	-0.229	-0.229	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.010	0.007	18.262	-0.044	-0.044	0.000	0.000	0.000	0.000
19	B	21	MET	0	0.001	0.019	17.710	-0.046	-0.046	0.000	0.000	0.000	0.000
20	B	22	VAL	0	-0.022	-0.007	17.122	0.004	0.004	0.000	0.000	0.000	0.000
21	B	23	PRO	0	-0.010	-0.003	15.750	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	24	PHE	0	0.008	0.001	12.092	-0.056	-0.056	0.000	0.000	0.000	0.000
23	B	25	GLN	0	0.037	0.008	12.167	-0.043	-0.043	0.000	0.000	0.000	0.000
24	B	26	ALA	0	0.023	0.024	12.599	0.040	0.040	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.024	-0.022	10.071	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	28	GLN	0	-0.036	-0.026	7.812	-0.022	-0.022	0.000	0.000	0.000	0.000
27	B	29	ALA	0	-0.002	0.013	8.286	0.165	0.165	0.000	0.000	0.000	0.000
28	B	30	PHE	0	-0.081	-0.044	9.792	0.117	0.117	0.000	0.000	0.000	0.000
29	B	31	GLY	0	0.005	0.006	5.889	-0.039	-0.039	0.000	0.000	0.000	0.000
30	B	32	ILE	0	-0.053	-0.014	3.860	-1.390	-1.200	0.002	-0.060	-0.132	0.000
31	B	33	THR	0	0.007	0.000	2.838	-0.908	1.162	0.427	-0.939	-1.558	-0.008
32	B	34	VAL	0	-0.003	-0.005	4.891	-0.317	-0.316	-0.001	-0.004	0.004	0.000
33	B	35	HIS	0	0.010	0.029	7.003	0.071	0.071	0.000	0.000	0.000	0.000
34	B	36	THR	0	0.034	-0.001	10.919	0.033	0.033	0.000	0.000	0.000	0.000
35	B	37	VAL	0	0.003	0.004	14.745	0.023	0.023	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.026	0.027	17.491	0.022	0.022	0.000	0.000	0.000	0.000
37	B	39	PRO	0	-0.019	-0.006	21.301	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	40	GLY	0	-0.007	-0.013	23.546	0.026	0.026	0.000	0.000	0.000	0.000
39	B	41	LYS	1	0.753	0.875	22.566	0.240	0.240	0.000	0.000	0.000	0.000
40	B	42	LYS	1	0.770	0.841	19.513	0.312	0.312	0.000	0.000	0.000	0.000
41	B	43	ALA	0	-0.005	0.006	15.470	0.021	0.021	0.000	0.000	0.000	0.000
42	B	44	GLY	0	-0.011	-0.004	17.348	0.035	0.035	0.000	0.000	0.000	0.000
43	B	45	ASP	-1	-0.845	-0.902	19.692	-0.193	-0.193	0.000	0.000	0.000	0.000
44	B	46	SER	0	-0.026	-0.021	21.468	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	47	CYS	0	-0.043	-0.015	23.109	-0.013	-0.013	0.000	0.000	0.000	0.000
46	B	48	PRO	0	-0.007	0.017	24.849	0.012	0.012	0.000	0.000	0.000	0.000
47	B	49	THR	0	0.031	0.005	23.909	-0.015	-0.015	0.000	0.000	0.000	0.000
48	B	50	ALA	0	-0.017	-0.011	26.992	0.017	0.017	0.000	0.000	0.000	0.000
49	B	51	VAL	0	-0.008	0.013	28.327	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	52	HIS	1	0.773	0.842	30.327	0.147	0.147	0.000	0.000	0.000	0.000
51	B	53	ASP	-1	-0.722	-0.822	31.635	-0.071	-0.071	0.000	0.000	0.000	0.000
52	B	54	PHE	0	0.084	0.045	31.628	0.002	0.002	0.000	0.000	0.000	0.000
53	B	55	CYS	0	-0.073	-0.042	36.551	0.004	0.004	0.000	0.000	0.000	0.000
54	B	56	GLY	0	0.026	0.019	39.436	0.005	0.005	0.000	0.000	0.000	0.000
55	B	57	HIS	0	-0.025	-0.004	40.832	0.002	0.002	0.000	0.000	0.000	0.000
56	B	58	GLN	0	-0.031	-0.028	41.514	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	59	THR	0	0.006	0.006	37.777	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	60	TYR	0	-0.067	-0.040	32.204	0.009	0.009	0.000	0.000	0.000	0.000
59	B	61	PHE	0	0.005	-0.004	36.761	0.001	0.001	0.000	0.000	0.000	0.000
60	B	62	GLU	-1	-0.793	-0.874	33.277	-0.136	-0.136	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.024	0.001	33.975	0.004	0.004	0.000	0.000	0.000	0.000
62	B	64	ARG	1	0.876	0.924	30.231	0.093	0.093	0.000	0.000	0.000	0.000
63	B	65	GLY	0	0.035	0.008	28.105	0.011	0.011	0.000	0.000	0.000	0.000
64	B	66	HIS	1	0.746	0.833	24.466	0.072	0.072	0.000	0.000	0.000	0.000
65	B	67	ASN	0	-0.071	-0.044	25.492	-0.028	-0.028	0.000	0.000	0.000	0.000
66	B	68	PHE	0	0.035	0.004	16.835	0.014	0.014	0.000	0.000	0.000	0.000
67	B	69	THR	0	-0.003	-0.010	18.844	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	70	LEU	0	-0.013	0.009	17.517	-0.018	-0.018	0.000	0.000	0.000	0.000
69	B	71	ASN	0	-0.006	-0.014	10.911	-0.047	-0.047	0.000	0.000	0.000	0.000
70	B	72	ALA	0	-0.010	-0.012	12.536	-0.080	-0.080	0.000	0.000	0.000	0.000
71	B	73	THR	0	-0.010	-0.007	14.451	0.098	0.098	0.000	0.000	0.000	0.000
72	B	74	PHE	0	0.013	0.001	16.577	-0.073	-0.073	0.000	0.000	0.000	0.000
73	B	75	ASP	-1	-0.883	-0.944	18.759	-0.401	-0.401	0.000	0.000	0.000	0.000
74	B	76	GLU	-1	-0.817	-0.889	15.630	-0.462	-0.462	0.000	0.000	0.000	0.000
75	B	77	VAL	0	-0.032	-0.003	14.206	-0.131	-0.131	0.000	0.000	0.000	0.000
76	B	78	ASP	-1	-0.787	-0.857	12.239	-1.099	-1.099	0.000	0.000	0.000	0.000
77	B	79	LEU	0	0.018	0.004	12.171	-0.222	-0.222	0.000	0.000	0.000	0.000
78	B	80	SER	0	-0.085	-0.065	12.437	-0.099	-0.099	0.000	0.000	0.000	0.000
79	B	81	LYS	1	0.864	0.910	7.764	1.533	1.533	0.000	0.000	0.000	0.000
80	B	82	TYR	0	-0.007	-0.003	7.729	-0.540	-0.540	0.000	0.000	0.000	0.000
81	B	83	ASP	-1	-0.816	-0.909	6.882	-2.292	-2.292	0.000	0.000	0.000	0.000
82	B	84	GLY	0	-0.004	-0.021	10.015	0.257	0.257	0.000	0.000	0.000	0.000
83	B	85	LEU	0	-0.035	-0.007	11.819	-0.133	-0.133	0.000	0.000	0.000	0.000
84	B	86	VAL	0	0.000	-0.004	13.726	0.085	0.085	0.000	0.000	0.000	0.000
85	B	87	ILE	0	-0.012	-0.012	16.281	-0.007	-0.007	0.000	0.000	0.000	0.000
86	B	88	PRO	0	0.013	0.000	18.655	0.031	0.031	0.000	0.000	0.000	0.000
87	B	89	GLY	0	0.063	0.043	21.605	0.000	0.000	0.000	0.000	0.000	0.000
88	B	90	GLY	0	-0.026	-0.021	25.328	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	91	ARG	1	0.854	0.888	28.077	0.139	0.139	0.000	0.000	0.000	0.000
90	B	92	ALA	0	-0.029	0.013	25.552	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	93	PRO	0	0.031	-0.001	25.167	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	94	GLU	-1	-0.917	-0.953	27.228	-0.163	-0.163	0.000	0.000	0.000	0.000
93	B	95	TYR	0	0.006	0.008	25.943	0.005	0.005	0.000	0.000	0.000	0.000
94	B	96	LEU	0	-0.007	0.002	23.251	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	97	ALA	0	-0.005	-0.004	26.878	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	98	LEU	0	-0.018	-0.009	28.556	0.006	0.006	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.057	-0.028	26.672	0.010	0.010	0.000	0.000	0.000	0.000
98	B	100	ALA	0	0.010	-0.002	27.023	-0.024	-0.024	0.000	0.000	0.000	0.000
99	B	101	SER	0	0.064	0.028	24.068	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	102	VAL	0	0.000	-0.001	22.319	-0.042	-0.042	0.000	0.000	0.000	0.000
101	B	103	VAL	0	-0.001	0.009	23.182	-0.026	-0.026	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.962	-0.977	23.806	-0.369	-0.369	0.000	0.000	0.000	0.000
103	B	105	LEU	0	0.006	0.016	17.493	-0.017	-0.017	0.000	0.000	0.000	0.000
104	B	106	VAL	0	0.029	0.005	20.178	-0.041	-0.041	0.000	0.000	0.000	0.000
105	B	107	LYS	1	0.784	0.880	21.764	0.275	0.275	0.000	0.000	0.000	0.000
106	B	108	GLU	-1	-0.987	-0.987	19.031	-0.569	-0.569	0.000	0.000	0.000	0.000
107	B	109	PHE	0	0.010	0.002	13.071	0.013	0.013	0.000	0.000	0.000	0.000
108	B	110	SER	0	0.022	0.015	18.691	-0.009	-0.009	0.000	0.000	0.000	0.000
109	B	111	ARG	1	0.921	0.964	21.106	0.367	0.367	0.000	0.000	0.000	0.000
110	B	112	SER	0	-0.063	-0.042	17.327	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	113	GLY	0	-0.033	-0.016	18.485	-0.015	-0.015	0.000	0.000	0.000	0.000
112	B	114	LYS	1	0.802	0.903	11.859	1.246	1.246	0.000	0.000	0.000	0.000
113	B	115	PRO	0	-0.022	-0.009	14.033	0.052	0.052	0.000	0.000	0.000	0.000
114	B	116	ILE	0	0.029	0.023	15.355	-0.085	-0.085	0.000	0.000	0.000	0.000
115	B	117	ALA	0	0.006	0.004	16.797	0.052	0.052	0.000	0.000	0.000	0.000
116	B	118	SER	0	-0.024	-0.031	18.648	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	119	ILE	0	-0.046	-0.018	21.685	0.022	0.022	0.000	0.000	0.000	0.000
118	B	120	CGV	-1	-0.757	-0.832	23.873	-0.157	-0.157	0.000	0.000	0.000	0.000
119	B	121	HIS	0	0.056	0.032	27.349	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	122	GLY	0	0.036	0.022	23.961	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	123	GLN	0	-0.012	-0.015	24.921	-0.026	-0.026	0.000	0.000	0.000	0.000
122	B	124	LEU	0	0.007	0.006	26.723	0.006	0.006	0.000	0.000	0.000	0.000
123	B	125	ILE	0	0.008	0.002	23.407	0.005	0.005	0.000	0.000	0.000	0.000
124	B	126	LEU	0	-0.010	0.004	22.214	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	127	ALA	0	0.008	0.001	26.196	0.005	0.005	0.000	0.000	0.000	0.000
126	B	128	ALA	0	-0.012	0.000	29.327	0.007	0.007	0.000	0.000	0.000	0.000
127	B	129	ALA	0	-0.019	-0.004	26.041	0.003	0.003	0.000	0.000	0.000	0.000
128	B	130	ASP	-1	-0.903	-0.947	28.037	-0.238	-0.238	0.000	0.000	0.000	0.000
129	B	131	THR	0	-0.083	-0.042	24.448	-0.019	-0.019	0.000	0.000	0.000	0.000
130	B	132	VAL	0	0.030	0.003	26.428	-0.012	-0.012	0.000	0.000	0.000	0.000
131	B	133	ASN	0	0.052	0.041	28.907	0.020	0.020	0.000	0.000	0.000	0.000
132	B	134	GLY	0	-0.023	-0.012	31.042	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	135	ARG	1	0.791	0.886	23.122	0.317	0.317	0.000	0.000	0.000	0.000
134	B	136	LYS	1	0.908	0.966	28.724	0.175	0.175	0.000	0.000	0.000	0.000
135	B	137	CYS	0	-0.029	-0.014	27.477	-0.016	-0.016	0.000	0.000	0.000	0.000
136	B	138	THR	0	0.041	0.011	27.687	0.018	0.018	0.000	0.000	0.000	0.000
137	B	139	ALA	0	0.009	0.002	28.037	-0.023	-0.023	0.000	0.000	0.000	0.000
138	B	140	TYR	0	0.051	0.021	29.534	0.016	0.016	0.000	0.000	0.000	0.000
139	B	141	ALA	0	0.034	0.016	31.848	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	142	THR	0	-0.042	-0.027	35.376	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	143	VAL	0	0.036	0.024	30.149	0.001	0.001	0.000	0.000	0.000	0.000
142	B	144	GLY	0	0.075	0.045	33.570	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	145	PRO	0	-0.025	-0.022	34.961	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	146	SER	0	-0.050	-0.035	33.436	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	147	LEU	0	0.032	0.011	29.277	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	148	VAL	0	-0.012	-0.006	33.237	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	149	ALA	0	-0.049	-0.019	36.535	0.002	0.002	0.000	0.000	0.000	0.000
148	B	150	ALA	0	-0.021	0.002	32.343	0.001	0.001	0.000	0.000	0.000	0.000
149	B	151	GLY	0	0.023	0.005	33.366	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	152	ALA	0	-0.018	0.002	31.532	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	153	LYS	1	0.830	0.907	32.027	0.190	0.190	0.000	0.000	0.000	0.000
152	B	154	TRP	0	-0.028	-0.025	31.167	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.051	-0.021	31.847	0.010	0.010	0.000	0.000	0.000	0.000
154	B	156	GLU	-1	-0.809	-0.894	33.056	-0.133	-0.133	0.000	0.000	0.000	0.000
155	B	157	PRO	0	-0.039	-0.010	32.208	0.004	0.004	0.000	0.000	0.000	0.000
156	B	158	ILE	0	-0.038	-0.019	34.128	0.006	0.006	0.000	0.000	0.000	0.000
157	B	159	THR	0	-0.013	-0.030	33.029	0.009	0.009	0.000	0.000	0.000	0.000
158	B	160	PRO	0	0.050	0.012	31.764	-0.010	-0.010	0.000	0.000	0.000	0.000
159	B	161	ASP	-1	-0.843	-0.884	28.527	-0.125	-0.125	0.000	0.000	0.000	0.000
160	B	162	VAL	0	-0.023	0.006	27.971	-0.012	-0.012	0.000	0.000	0.000	0.000
161	B	163	CYS	0	-0.019	0.000	24.883	-0.022	-0.022	0.000	0.000	0.000	0.000
162	B	164	VAL	0	-0.063	-0.033	25.846	0.017	0.017	0.000	0.000	0.000	0.000
163	B	165	VAL	0	-0.006	0.001	22.091	-0.023	-0.023	0.000	0.000	0.000	0.000
164	B	166	ASP	-1	-0.843	-0.918	24.075	-0.207	-0.207	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.004	0.005	22.807	-0.012	-0.012	0.000	0.000	0.000	0.000
166	B	168	SER	0	0.020	0.021	19.477	0.001	0.001	0.000	0.000	0.000	0.000
167	B	169	LEU	0	-0.003	0.016	19.590	-0.045	-0.045	0.000	0.000	0.000	0.000
168	B	170	ILE	0	-0.008	-0.009	18.554	0.039	0.039	0.000	0.000	0.000	0.000
169	B	171	THR	0	-0.024	-0.019	21.527	-0.008	-0.008	0.000	0.000	0.000	0.000
170	B	172	ALA	0	0.042	0.011	23.986	0.014	0.014	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.026	0.021	25.643	-0.009	-0.009	0.000	0.000	0.000	0.000
172	B	174	THR	0	0.011	-0.019	27.771	0.006	0.006	0.000	0.000	0.000	0.000
173	B	175	TYR	0	0.013	-0.015	24.541	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	176	GLU	-1	-0.983	-0.985	25.135	-0.094	-0.094	0.000	0.000	0.000	0.000
175	B	177	GLY	0	0.045	0.027	25.744	0.009	0.009	0.000	0.000	0.000	0.000
176	B	178	HIS	0	-0.060	-0.046	20.942	-0.039	-0.039	0.000	0.000	0.000	0.000
177	B	179	PRO	0	0.010	0.010	20.477	-0.030	-0.030	0.000	0.000	0.000	0.000
178	B	180	GLU	-1	-0.864	-0.942	20.462	-0.188	-0.188	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.007	0.000	19.245	-0.031	-0.031	0.000	0.000	0.000	0.000
180	B	182	ILE	0	0.020	0.008	15.081	-0.052	-0.052	0.000	0.000	0.000	0.000
181	B	183	GLN	0	-0.007	-0.001	16.211	-0.056	-0.056	0.000	0.000	0.000	0.000
182	B	184	LEU	0	-0.046	-0.026	17.586	-0.018	-0.018	0.000	0.000	0.000	0.000
183	B	185	PHE	0	0.021	0.014	12.115	-0.028	-0.028	0.000	0.000	0.000	0.000
184	B	186	VAL	0	-0.004	0.000	12.188	-0.086	-0.086	0.000	0.000	0.000	0.000
185	B	187	LYS	1	0.879	0.937	13.781	0.181	0.181	0.000	0.000	0.000	0.000
186	B	188	ALA	0	0.003	0.003	16.120	0.005	0.005	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.015	0.013	9.797	-0.033	-0.033	0.000	0.000	0.000	0.000
188	B	190	GLY	0	0.009	0.007	11.764	-0.063	-0.063	0.000	0.000	0.000	0.000
189	B	191	GLY	0	0.003	0.001	12.424	0.049	0.049	0.000	0.000	0.000	0.000
190	B	192	LYS	1	0.889	0.936	13.146	0.065	0.065	0.000	0.000	0.000	0.000
191	B	193	ILE	0	0.043	0.035	13.843	0.015	0.015	0.000	0.000	0.000	0.000
192	B	194	THR	0	-0.078	-0.049	15.848	0.033	0.033	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.076	0.026	17.765	0.005	0.005	0.000	0.000	0.000	0.000
194	B	196	ALA	0	0.023	0.015	19.244	0.007	0.007	0.000	0.000	0.000	0.000
195	B	197	ASN	0	-0.031	-0.005	20.957	-0.018	-0.018	0.000	0.000	0.000	0.000
196	B	198	LYS	1	0.849	0.927	22.765	-0.077	-0.077	0.000	0.000	0.000	0.000
197	B	199	ARG	1	0.861	0.927	25.639	-0.033	-0.033	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.010	-0.009	23.461	0.012	0.012	0.000	0.000	0.000	0.000
199	B	201	LEU	0	0.002	0.011	26.906	-0.012	-0.012	0.000	0.000	0.000	0.000
200	B	202	PHE	0	0.019	-0.003	22.984	0.010	0.010	0.000	0.000	0.000	0.000
201	B	203	LEU	0	-0.016	-0.014	29.026	-0.007	-0.007	0.000	0.000	0.000	0.000
202	B	204	CYS	0	-0.018	-0.011	29.960	0.000	0.000	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.074	-0.006	32.215	0.004	0.004	0.000	0.000	0.000	0.000
204	B	206	ASP	-1	-0.790	-0.887	34.166	-0.015	-0.015	0.000	0.000	0.000	0.000
205	B	207	TYR	0	-0.025	-0.033	34.529	0.003	0.003	0.000	0.000	0.000	0.000
206	B	208	MET	0	0.012	0.054	30.093	0.007	0.007	0.000	0.000	0.000	0.000
207	B	209	GLU	-1	-0.750	-0.866	26.135	-0.036	-0.036	0.000	0.000	0.000	0.000
208	B	210	ASP	-1	-0.761	-0.852	27.199	-0.080	-0.080	0.000	0.000	0.000	0.000
209	B	211	TYR	0	-0.033	-0.059	22.057	-0.012	-0.012	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.778	-0.921	22.857	0.049	0.049	0.000	0.000	0.000	0.000
211	B	213	VAL	0	-0.033	-0.006	23.955	0.010	0.010	0.000	0.000	0.000	0.000
212	B	214	LYS	1	0.921	0.975	24.017	0.096	0.096	0.000	0.000	0.000	0.000
213	B	215	VAL	0	0.019	0.015	17.935	-0.014	-0.014	0.000	0.000	0.000	0.000
214	B	216	PRO	0	0.011	0.019	19.255	-0.015	-0.015	0.000	0.000	0.000	0.000
215	B	217	PHE	0	-0.006	0.005	20.314	-0.005	-0.005	0.000	0.000	0.000	0.000
216	B	218	GLN	0	0.035	-0.008	21.410	-0.011	-0.011	0.000	0.000	0.000	0.000
217	B	219	SER	0	-0.022	-0.025	16.446	-0.033	-0.033	0.000	0.000	0.000	0.000
218	B	220	LEU	0	0.015	-0.008	17.980	-0.011	-0.011	0.000	0.000	0.000	0.000
219	B	221	GLN	0	0.031	0.012	20.005	-0.012	-0.012	0.000	0.000	0.000	0.000
220	B	222	ALA	0	-0.010	0.004	17.718	-0.004	-0.004	0.000	0.000	0.000	0.000
221	B	223	LEU	0	-0.058	-0.021	14.774	-0.022	-0.022	0.000	0.000	0.000	0.000
222	B	224	GLY	0	-0.037	-0.026	18.363	0.005	0.005	0.000	0.000	0.000	0.000
223	B	225	CYS	0	-0.107	-0.029	21.841	0.016	0.016	0.000	0.000	0.000	0.000
224	B	226	GLN	0	0.007	-0.001	23.816	-0.019	-0.019	0.000	0.000	0.000	0.000
225	B	227	VAL	0	-0.037	-0.027	23.698	0.013	0.013	0.000	0.000	0.000	0.000
226	B	228	ASP	-1	-0.776	-0.818	27.130	-0.017	-0.017	0.000	0.000	0.000	0.000
227	B	229	ALA	0	0.006	0.000	29.678	0.007	0.007	0.000	0.000	0.000	0.000
228	B	230	VAL	0	-0.014	-0.007	31.484	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	231	CYS	0	0.012	-0.002	34.337	0.003	0.003	0.000	0.000	0.000	0.000
230	B	232	PRO	0	-0.032	-0.015	37.038	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	233	GLU	-1	-0.928	-0.966	40.563	0.008	0.008	0.000	0.000	0.000	0.000
232	B	234	LYS	1	0.782	0.898	39.148	0.010	0.010	0.000	0.000	0.000	0.000
233	B	235	LYS	1	0.772	0.858	40.381	0.003	0.003	0.000	0.000	0.000	0.000
234	B	236	ALA	0	0.004	0.006	37.828	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	237	GLY	0	-0.017	-0.006	37.643	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	238	ASP	-1	-0.861	-0.910	39.025	-0.022	-0.022	0.000	0.000	0.000	0.000
237	B	239	ARG	1	0.816	0.877	35.913	0.057	0.057	0.000	0.000	0.000	0.000
238	B	240	CYS	0	-0.022	0.008	34.342	0.005	0.005	0.000	0.000	0.000	0.000
239	B	241	PRO	0	-0.011	-0.002	35.042	-0.007	-0.007	0.000	0.000	0.000	0.000
240	B	242	THR	0	0.007	-0.010	30.573	0.006	0.006	0.000	0.000	0.000	0.000
241	B	243	ALA	0	-0.006	-0.004	31.558	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	244	ILE	0	-0.023	0.004	28.178	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	245	HIS	1	0.773	0.842	28.387	-0.010	-0.010	0.000	0.000	0.000	0.000
244	B	246	ASP	-1	-0.753	-0.885	27.009	-0.061	-0.061	0.000	0.000	0.000	0.000
245	B	247	PHE	0	0.006	0.006	26.580	0.008	0.008	0.000	0.000	0.000	0.000
246	B	248	GLU	-1	-0.817	-0.878	28.884	-0.058	-0.058	0.000	0.000	0.000	0.000
247	B	249	GLY	0	0.011	0.004	31.104	-0.006	-0.006	0.000	0.000	0.000	0.000
248	B	250	ASP	-1	-0.944	-0.954	32.745	-0.005	-0.005	0.000	0.000	0.000	0.000
249	B	251	GLN	0	-0.070	-0.048	32.749	0.005	0.005	0.000	0.000	0.000	0.000
250	B	252	THR	0	-0.026	-0.016	32.157	0.013	0.013	0.000	0.000	0.000	0.000
251	B	253	TYR	0	-0.027	0.015	29.762	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.024	-0.034	31.588	0.002	0.002	0.000	0.000	0.000	0.000
253	B	255	GLU	-1	-0.795	-0.887	32.543	0.001	0.001	0.000	0.000	0.000	0.000
254	B	256	LYS	1	0.811	0.926	30.058	0.057	0.057	0.000	0.000	0.000	0.000
255	B	257	PRO	0	0.005	-0.016	33.310	0.002	0.002	0.000	0.000	0.000	0.000
256	B	258	GLY	0	0.021	0.026	30.922	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	259	HIS	1	0.743	0.834	26.782	0.108	0.108	0.000	0.000	0.000	0.000
258	B	260	THR	0	-0.087	-0.043	31.612	0.007	0.007	0.000	0.000	0.000	0.000
259	B	261	PHE	0	0.012	-0.010	27.174	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	262	ALA	0	0.001	0.001	32.554	0.007	0.007	0.000	0.000	0.000	0.000
261	B	263	LEU	0	-0.016	0.006	32.808	0.000	0.000	0.000	0.000	0.000	0.000
262	B	264	THR	0	-0.013	-0.041	31.070	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	265	THR	0	-0.022	-0.024	34.394	0.001	0.001	0.000	0.000	0.000	0.000
264	B	266	ASN	0	-0.023	-0.019	36.548	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	267	PHE	0	0.033	0.015	37.042	0.004	0.004	0.000	0.000	0.000	0.000
266	B	268	ASP	-1	-0.919	-0.971	39.701	0.010	0.010	0.000	0.000	0.000	0.000
267	B	269	ASP	-1	-0.824	-0.893	41.949	0.004	0.004	0.000	0.000	0.000	0.000
268	B	270	LEU	0	-0.012	0.006	35.266	0.000	0.000	0.000	0.000	0.000	0.000
269	B	271	VAL	0	0.008	0.007	38.615	0.004	0.004	0.000	0.000	0.000	0.000
270	B	272	SER	0	-0.019	-0.021	35.076	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	273	SER	0	0.020	0.012	34.281	0.002	0.002	0.000	0.000	0.000	0.000
272	B	274	SER	0	-0.067	-0.038	34.653	0.003	0.003	0.000	0.000	0.000	0.000
273	B	275	TYR	0	-0.026	-0.025	29.894	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	276	ASP	-1	-0.800	-0.888	26.373	0.074	0.074	0.000	0.000	0.000	0.000
275	B	277	ALA	0	-0.002	-0.014	25.191	0.012	0.012	0.000	0.000	0.000	0.000
276	B	278	LEU	0	-0.019	0.007	27.115	-0.014	-0.014	0.000	0.000	0.000	0.000
277	B	279	VAL	0	0.001	-0.008	23.552	0.015	0.015	0.000	0.000	0.000	0.000
278	B	280	ILE	0	-0.023	-0.007	26.181	-0.012	-0.012	0.000	0.000	0.000	0.000
279	B	281	PRO	0	0.021	0.003	25.983	0.011	0.011	0.000	0.000	0.000	0.000
280	B	282	GLY	0	0.057	0.041	26.576	0.005	0.005	0.000	0.000	0.000	0.000
281	B	283	GLY	0	-0.046	-0.023	28.393	-0.012	-0.012	0.000	0.000	0.000	0.000
282	B	284	ARG	1	0.827	0.866	30.857	0.004	0.004	0.000	0.000	0.000	0.000
283	B	285	ALA	0	0.003	0.027	32.908	0.000	0.000	0.000	0.000	0.000	0.000
284	B	286	PRO	0	-0.006	-0.007	31.114	0.001	0.001	0.000	0.000	0.000	0.000
285	B	287	GLU	-1	-0.900	-0.952	34.155	0.027	0.027	0.000	0.000	0.000	0.000
286	B	288	TYR	0	0.004	0.006	37.304	0.000	0.000	0.000	0.000	0.000	0.000
287	B	289	LEU	0	-0.003	-0.003	34.022	0.001	0.001	0.000	0.000	0.000	0.000
288	B	290	ALA	0	-0.027	-0.016	36.532	0.002	0.002	0.000	0.000	0.000	0.000
289	B	291	LEU	0	-0.031	-0.011	38.137	0.002	0.002	0.000	0.000	0.000	0.000
290	B	292	ASN	0	0.008	0.006	40.277	0.000	0.000	0.000	0.000	0.000	0.000
291	B	293	GLU	-1	-0.747	-0.882	40.581	0.053	0.053	0.000	0.000	0.000	0.000
292	B	294	HIS	0	0.006	0.012	41.413	0.006	0.006	0.000	0.000	0.000	0.000
293	B	295	VAL	0	0.026	0.013	35.628	0.002	0.002	0.000	0.000	0.000	0.000
294	B	296	LEU	0	-0.029	-0.004	36.570	0.006	0.006	0.000	0.000	0.000	0.000
295	B	297	ASN	0	-0.022	-0.019	37.722	0.009	0.009	0.000	0.000	0.000	0.000
296	B	298	ILE	0	0.030	0.034	33.847	0.004	0.004	0.000	0.000	0.000	0.000
297	B	299	VAL	0	0.013	0.001	32.498	0.006	0.006	0.000	0.000	0.000	0.000
298	B	300	LYS	1	0.780	0.868	34.073	-0.050	-0.050	0.000	0.000	0.000	0.000
299	B	301	GLU	-1	-0.842	-0.899	35.763	0.060	0.060	0.000	0.000	0.000	0.000
300	B	302	PHE	0	-0.010	-0.001	29.610	0.005	0.005	0.000	0.000	0.000	0.000
301	B	303	MET	0	-0.004	0.015	29.865	0.010	0.010	0.000	0.000	0.000	0.000
302	B	304	ASN	0	-0.028	-0.017	32.572	0.010	0.010	0.000	0.000	0.000	0.000
303	B	305	SER	0	-0.094	-0.050	32.877	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	306	GLU	-1	-1.002	-0.994	29.533	0.156	0.156	0.000	0.000	0.000	0.000
305	B	307	LYS	1	0.831	0.925	28.311	-0.061	-0.061	0.000	0.000	0.000	0.000
306	B	308	PRO	0	-0.021	-0.005	23.252	0.003	0.003	0.000	0.000	0.000	0.000
307	B	309	VAL	0	0.001	0.003	25.394	-0.020	-0.020	0.000	0.000	0.000	0.000
308	B	310	ALA	0	0.002	0.014	22.028	0.021	0.021	0.000	0.000	0.000	0.000
309	B	311	SER	0	-0.027	-0.036	23.957	-0.025	-0.025	0.000	0.000	0.000	0.000
310	B	312	ILE	0	-0.035	-0.014	20.728	0.024	0.024	0.000	0.000	0.000	0.000
311	B	313	CGV	-1	-0.808	-0.875	24.505	0.017	0.017	0.000	0.000	0.000	0.000
312	B	314	HIS	0	0.039	0.013	26.370	0.016	0.016	0.000	0.000	0.000	0.000
313	B	315	GLY	0	0.046	0.027	28.559	-0.003	-0.003	0.000	0.000	0.000	0.000
314	B	316	GLN	0	-0.009	-0.014	25.311	-0.015	-0.015	0.000	0.000	0.000	0.000
315	B	317	GLN	0	-0.028	-0.022	30.357	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	318	ILE	0	0.029	0.017	32.706	-0.002	-0.002	0.000	0.000	0.000	0.000
317	B	319	LEU	0	-0.013	-0.002	28.583	0.001	0.001	0.000	0.000	0.000	0.000
318	B	320	ALA	0	-0.028	-0.022	33.267	0.002	0.002	0.000	0.000	0.000	0.000
319	B	321	ALA	0	-0.019	-0.001	35.580	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	322	ALA	0	-0.010	-0.002	35.817	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	323	GLY	0	-0.048	-0.015	37.651	0.001	0.001	0.000	0.000	0.000	0.000
322	B	324	VAL	0	0.008	-0.012	32.844	0.005	0.005	0.000	0.000	0.000	0.000
323	B	325	LEU	0	0.011	0.003	30.490	0.009	0.009	0.000	0.000	0.000	0.000
324	B	326	LYS	1	0.840	0.930	33.190	-0.084	-0.084	0.000	0.000	0.000	0.000
325	B	327	GLY	0	-0.008	0.003	34.151	0.001	0.001	0.000	0.000	0.000	0.000
326	B	328	ARG	1	0.806	0.897	27.731	-0.160	-0.160	0.000	0.000	0.000	0.000
327	B	329	LYS	1	0.830	0.895	26.219	-0.228	-0.228	0.000	0.000	0.000	0.000
328	B	330	CYS	0	-0.015	-0.004	25.303	0.005	0.005	0.000	0.000	0.000	0.000
329	B	331	THR	0	0.050	0.021	22.149	-0.010	-0.010	0.000	0.000	0.000	0.000
330	B	332	ALA	0	0.013	0.001	25.457	-0.012	-0.012	0.000	0.000	0.000	0.000
331	B	333	TYR	0	0.077	0.041	26.075	0.011	0.011	0.000	0.000	0.000	0.000
332	B	334	PRO	0	-0.008	-0.019	26.354	0.000	0.000	0.000	0.000	0.000	0.000
333	B	335	ALA	0	-0.007	0.003	28.932	0.001	0.001	0.000	0.000	0.000	0.000
334	B	336	VAL	0	0.004	0.009	30.330	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	337	LYS	1	0.814	0.907	29.389	-0.147	-0.147	0.000	0.000	0.000	0.000
336	B	338	LEU	0	-0.021	-0.006	31.951	0.002	0.002	0.000	0.000	0.000	0.000
337	B	339	ASN	0	0.031	0.001	34.166	-0.001	-0.001	0.000	0.000	0.000	0.000
338	B	340	VAL	0	0.045	0.023	29.883	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	341	VAL	0	-0.010	0.000	33.260	0.002	0.002	0.000	0.000	0.000	0.000
340	B	342	LEU	0	-0.039	-0.021	35.449	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	343	GLY	0	0.027	0.022	36.069	-0.004	-0.004	0.000	0.000	0.000	0.000
342	B	344	GLY	0	-0.049	-0.015	36.668	-0.002	-0.002	0.000	0.000	0.000	0.000
343	B	345	GLY	0	0.015	0.018	32.422	0.005	0.005	0.000	0.000	0.000	0.000
344	B	346	THR	0	-0.079	-0.049	29.580	-0.005	-0.005	0.000	0.000	0.000	0.000
345	B	347	TRP	0	0.009	-0.023	27.510	0.010	0.010	0.000	0.000	0.000	0.000
346	B	348	LEU	0	-0.031	0.002	23.288	0.011	0.011	0.000	0.000	0.000	0.000
347	B	349	GLU	-1	-0.757	-0.852	24.274	0.163	0.163	0.000	0.000	0.000	0.000
348	B	350	PRO	0	-0.021	-0.002	21.827	0.035	0.035	0.000	0.000	0.000	0.000
349	B	351	ASP	-1	-0.925	-0.937	20.549	0.264	0.264	0.000	0.000	0.000	0.000
350	B	352	PRO	0	0.024	0.003	15.075	0.047	0.047	0.000	0.000	0.000	0.000
351	B	353	ILE	0	0.009	-0.014	18.342	0.010	0.010	0.000	0.000	0.000	0.000
352	B	354	ASP	-1	-0.923	-0.969	13.986	0.378	0.378	0.000	0.000	0.000	0.000
353	B	355	ARG	1	0.878	0.956	15.990	-0.459	-0.459	0.000	0.000	0.000	0.000
354	B	356	CYS	0	-0.100	-0.030	16.600	-0.100	-0.100	0.000	0.000	0.000	0.000
355	B	357	PHE	0	-0.003	-0.004	17.882	0.067	0.067	0.000	0.000	0.000	0.000
356	B	358	THR	0	0.021	-0.007	18.833	-0.047	-0.047	0.000	0.000	0.000	0.000
357	B	359	ASP	-1	-0.807	-0.879	21.215	0.237	0.237	0.000	0.000	0.000	0.000
358	B	360	GLY	0	0.007	0.005	24.076	-0.025	-0.025	0.000	0.000	0.000	0.000
359	B	361	ASN	0	0.012	-0.006	23.511	0.022	0.022	0.000	0.000	0.000	0.000
360	B	362	LEU	0	-0.005	0.001	25.039	-0.014	-0.014	0.000	0.000	0.000	0.000
361	B	363	VAL	0	0.029	0.014	19.236	0.020	0.020	0.000	0.000	0.000	0.000
362	B	364	THR	0	-0.046	-0.033	21.822	-0.030	-0.030	0.000	0.000	0.000	0.000
363	B	365	GLY	0	0.093	0.027	20.717	0.038	0.038	0.000	0.000	0.000	0.000
364	B	366	ALA	0	0.004	0.000	21.110	-0.027	-0.027	0.000	0.000	0.000	0.000
365	B	367	ALA	0	0.042	-0.001	21.569	-0.022	-0.022	0.000	0.000	0.000	0.000
366	B	368	TRP	0	0.045	0.020	20.454	0.019	0.019	0.000	0.000	0.000	0.000
367	B	369	PRO	0	-0.020	0.001	18.127	-0.014	-0.014	0.000	0.000	0.000	0.000
368	B	370	GLY	0	0.068	0.032	16.037	0.011	0.011	0.000	0.000	0.000	0.000
369	B	371	HIS	0	-0.053	-0.038	16.142	0.047	0.047	0.000	0.000	0.000	0.000
370	B	372	PRO	0	0.007	0.006	10.724	-0.006	-0.006	0.000	0.000	0.000	0.000
371	B	373	GLU	-1	-0.755	-0.882	12.300	0.675	0.675	0.000	0.000	0.000	0.000
372	B	374	PHE	0	-0.017	-0.009	13.712	-0.013	-0.013	0.000	0.000	0.000	0.000
373	B	375	VAL	0	-0.011	-0.015	15.002	-0.008	-0.008	0.000	0.000	0.000	0.000
374	B	376	SER	0	0.024	0.002	10.838	0.034	0.034	0.000	0.000	0.000	0.000
375	B	377	GLN	0	-0.058	-0.036	13.522	-0.035	-0.035	0.000	0.000	0.000	0.000
376	B	378	LEU	0	0.009	0.009	15.938	-0.010	-0.010	0.000	0.000	0.000	0.000
377	B	379	MET	0	-0.039	-0.016	12.637	-0.029	-0.029	0.000	0.000	0.000	0.000
378	B	380	ALA	0	0.011	0.017	14.619	-0.007	-0.007	0.000	0.000	0.000	0.000
379	B	381	LEU	0	-0.042	-0.012	16.380	-0.010	-0.010	0.000	0.000	0.000	0.000
380	B	382	LEU	0	-0.051	-0.020	19.630	-0.020	-0.020	0.000	0.000	0.000	0.000
381	B	383	GLY	0	-0.002	0.011	18.622	-0.019	-0.019	0.000	0.000	0.000	0.000
382	B	384	ILE	0	-0.057	-0.023	16.278	-0.023	-0.023	0.000	0.000	0.000	0.000
383	B	385	GLN	0	-0.021	-0.021	12.809	0.047	0.047	0.000	0.000	0.000	0.000
384	B	386	VAL	0	-0.003	-0.005	10.777	-0.035	-0.035	0.000	0.000	0.000	0.000
385	B	387	SER	0	-0.051	-0.017	9.436	0.077	0.077	0.000	0.000	0.000	0.000
386	B	388	PHE	0	0.045	0.015	7.620	-0.167	-0.167	0.000	0.000	0.000	0.000
387	B	389	HIS	0	-0.012	0.016	9.725	0.166	0.166	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASN)